LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.82662 -388.82662 1769.7864 666.83021 666.83021 3975.6986 -388.82662 0 100 -389.44626 -389.44626 47.316987 28.513626 28.512702 84.924632 -389.44626 0 200 -389.46643 -389.46643 123.54792 171.30607 4.498629 194.83907 -389.46643 0 300 -389.46821 -389.46821 200.68726 243.55887 107.51175 250.99116 -389.46821 0 400 -389.46889 -389.46889 1.7198212 0.96097334 2.2680492 1.9304411 -389.46889 0 500 -389.4689 -389.4689 -0.22034069 -0.85324923 -0.0049182299 0.1971454 -389.4689 0 600 -389.4689 -389.4689 0.57278427 0.30181523 0.66369161 0.75284596 -389.4689 0 700 -389.4689 -389.4689 0.1098585 -0.0084078333 0.37746658 -0.039483238 -389.4689 0 800 -389.4689 -389.4689 0.0019338288 -0.013340536 0.028213386 -0.0090713634 -389.4689 0 900 -389.4689 -389.4689 1.182103e-05 8.717495e-06 2.8372272e-05 -1.6266772e-06 -389.4689 0 1000 -389.4689 -389.4689 1.823229e-06 4.6586732e-06 2.2144335e-06 -1.4034196e-06 -389.4689 0 1100 -389.4689 -389.4689 2.3231232e-09 2.3311481e-07 1.2643199e-07 -3.5257743e-07 -389.4689 0 1177 -389.4689 -389.4689 -1.9817912e-09 -1.7674586e-09 -2.2553474e-09 -1.9225676e-09 -389.4689 0 Loop time of 1.31487 on 1 procs for 1177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826622591 -389.468900896 -389.468900896 Force two-norm initial, final = 5.31476 5.59103e-12 Force max component initial, final = 4.78042 2.72501e-12 Final line search alpha, max atom move = 1 2.72501e-12 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99825 | 0.99825 | 0.99825 | 0.0 | 75.92 Neigh | 0.1655 | 0.1655 | 0.1655 | 0.0 | 12.59 Comm | 0.044749 | 0.044749 | 0.044749 | 0.0 | 3.40 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1061 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19564 ave 19564 max 19564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19564 Ave neighs/atom = 168.655 Neighbor list builds = 347 Dangerous builds = 244 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177 -389.20712 -389.20712 -1081.2441 -902.49982 -882.72569 -1458.5068 -389.20712 0 1200 -389.55096 -389.55096 15.660936 48.438111 91.369557 -92.824861 -389.55096 0 1300 -389.61819 -389.61819 106.29623 -31.885485 177.20479 173.56939 -389.61819 0 1400 -389.63218 -389.63218 105.86052 161.24836 -39.67509 196.00829 -389.63218 0 1500 -389.64087 -389.64087 141.39963 46.709773 80.346568 297.14254 -389.64087 0 1600 -389.64843 -389.64843 -16.003 -20.32447 -14.778052 -12.906479 -389.64843 0 1700 -389.6497 -389.6497 2.6134386 -0.69162789 5.6085461 2.9233976 -389.6497 0 1800 -389.64985 -389.64985 -1.0868647 -0.42600907 -0.89666382 -1.9379211 -389.64985 0 1900 -389.64985 -389.64985 -0.15048363 -0.16874691 -0.61574077 0.33303679 -389.64985 0 2000 -389.64986 -389.64986 0.44424776 0.56818668 0.42338655 0.34117006 -389.64986 0 2100 -389.64986 -389.64986 0.2436535 -0.025883589 0.43418132 0.32266276 -389.64986 0 2200 -389.64986 -389.64986 0.12302149 -0.043999414 0.23961317 0.17345072 -389.64986 0 2300 -389.64986 -389.64986 0.077404488 0.11296499 0.37970441 -0.26045594 -389.64986 0 2400 -389.64986 -389.64986 0.12304513 0.22686622 0.10447654 0.037792628 -389.64986 0 2500 -389.64986 -389.64986 -0.14824251 -0.14661251 -0.14820204 -0.14991299 -389.64986 0 2600 -389.64986 -389.64986 -0.1587525 -0.026018084 -0.18423025 -0.26600916 -389.64986 0 2642 -389.64986 -389.64986 0.010599272 0.011835198 0.011821219 0.0081413981 -389.64986 0 Loop time of 1.62733 on 1 procs for 1465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207123765 -389.64985561 -389.64985561 Force two-norm initial, final = 2.49454 4.62724e-05 Force max component initial, final = 1.76163 1.42447e-05 Final line search alpha, max atom move = 1 1.42447e-05 Iterations, force evaluations = 1465 2929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2526 | 1.2526 | 1.2526 | 0.0 | 76.97 Neigh | 0.19061 | 0.19061 | 0.19061 | 0.0 | 11.71 Comm | 0.054307 | 0.054307 | 0.054307 | 0.0 | 3.34 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1294 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 412 Dangerous builds = 261 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2642 -389.64986 -389.64986 0.010599272 0.011835198 0.011821219 0.0081413981 -389.64986 0 2700 -389.64986 -389.64986 0.0002927546 0.00059207065 0.0018122872 -0.0015260941 -389.64986 0 2800 -389.64986 -389.64986 6.2684407e-07 1.6462324e-06 2.4175849e-06 -2.1832851e-06 -389.64986 0 2890 -389.64986 -389.64986 2.5186099e-06 2.140934e-06 2.8030798e-06 2.6118159e-06 -389.64986 0 Loop time of 0.257573 on 1 procs for 248 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 = -389.64985561 -389.649855611 -389.649855611 Force two-norm initial, final = 4.55531e-05 5.31867e-09 Force max component initial, final = 1.42433e-05 3.37341e-09 Final line search alpha, max atom move = 1 3.37341e-09 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22661 | 0.22661 | 0.22661 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072746 | 0.0072746 | 0.0072746 | 0.0 | 2.82 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.09 Other | | 0.02341 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2890 -389.64029 -389.64029 28.482207 -4.0123319 34.632701 54.826252 -389.64029 0 2900 -389.64031 -389.64031 -2.861336 -1.670321 -10.801687 3.888 -389.64031 0 3000 -389.64032 -389.64032 -1.1743178 -1.0399628 -0.56265758 -1.9203331 -389.64032 0 3100 -389.64032 -389.64032 -0.64923543 -0.51620247 -0.98494663 -0.44655718 -389.64032 0 3200 -389.64032 -389.64032 -0.71926059 -0.99987202 -0.74772417 -0.41018557 -389.64032 0 3300 -389.64032 -389.64032 -0.0034525127 0.0051404024 -0.0036165274 -0.011881413 -389.64032 0 3400 -389.64032 -389.64032 -1.6924828e-05 -0.000317488 0.00021139939 5.531412e-05 -389.64032 0 3500 -389.64032 -389.64032 -8.3183769e-06 -8.5824293e-06 -7.4185688e-06 -8.9541325e-06 -389.64032 0 3600 -389.64032 -389.64032 3.5381954e-08 3.9220365e-08 2.7427974e-08 3.9497521e-08 -389.64032 0 3622 -389.64032 -389.64032 -4.8531197e-09 -5.6803016e-09 -6.9504705e-09 -1.928587e-09 -389.64032 0 Loop time of 0.705013 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64029196 -389.640320842 -389.640320842 Force two-norm initial, final = 0.0794634 1.40319e-11 Force max component initial, final = 0.0659815 8.36478e-12 Final line search alpha, max atom move = 1 8.36478e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61909 | 0.61909 | 0.61909 | 0.0 | 87.81 Neigh | 0.0040011 | 0.0040011 | 0.0040011 | 0.0 | 0.57 Comm | 0.019672 | 0.019672 | 0.019672 | 0.0 | 2.79 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.06137 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3622 -389.61459 -389.61459 79.879099 31.36959 53.827883 154.43982 -389.61459 0 3700 -389.6148 -389.6148 3.3858231 -0.3605066 8.2741916 2.2437843 -389.6148 0 3800 -389.61481 -389.61481 -0.035681797 -0.067552428 0.041351833 -0.080844795 -389.61481 0 3900 -389.61481 -389.61481 -0.048372522 -0.01413919 -0.11647429 -0.014504088 -389.61481 0 4000 -389.61481 -389.61481 -0.16248998 -0.12590923 -0.19370125 -0.16785946 -389.61481 0 4087 -389.61481 -389.61481 0.0009892586 0.0054452363 0.002609293 -0.0050867535 -389.61481 0 Loop time of 0.463894 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.614587223 -389.614805525 -389.614805525 Force two-norm initial, final = 0.204024 1.54145e-05 Force max component initial, final = 0.18587 6.55428e-06 Final line search alpha, max atom move = 1 6.55428e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39458 | 0.39458 | 0.39458 | 0.0 | 85.06 Neigh | 0.015949 | 0.015949 | 0.015949 | 0.0 | 3.44 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 2.92 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.03931 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 4087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4087 -389.57805 -389.57805 121.43002 61.67391 65.526318 237.08984 -389.57805 0 4100 -389.5784 -389.5784 0.8612659 3.636499 0.2252261 -1.2779274 -389.5784 0 4200 -389.57855 -389.57855 0.27108942 -0.16432504 0.32638004 0.65121327 -389.57855 0 4300 -389.57855 -389.57855 0.62279391 0.63196914 0.31258235 0.92383025 -389.57855 0 4400 -389.57855 -389.57855 0.87029784 1.1140815 1.0612305 0.43558154 -389.57855 0 4500 -389.57855 -389.57855 -0.31417048 -0.29733414 -0.35015108 -0.29502624 -389.57855 0 4600 -389.57855 -389.57855 -0.037655076 -0.026511875 -0.033702698 -0.052750656 -389.57855 0 4700 -389.57855 -389.57855 -0.025920723 -0.028445484 -0.029469452 -0.019847234 -389.57855 0 4800 -389.57855 -389.57855 -0.0013684828 -0.0013714163 -0.0013166318 -0.0014174004 -389.57855 0 4900 -389.57855 -389.57855 8.3676306e-07 1.3777518e-06 2.8407101e-09 1.1296966e-06 -389.57855 0 5000 -389.57855 -389.57855 -4.0544044e-09 -2.9797655e-09 -5.8136175e-09 -3.3698302e-09 -389.57855 0 5013 -389.57855 -389.57855 -1.8420468e-10 -2.1262964e-09 -3.8125984e-10 1.9549422e-09 -389.57855 0 Loop time of 0.939246 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 = -389.578049504 -389.57855349 -389.57855349 Force two-norm initial, final = 0.310244 6.1672e-12 Force max component initial, final = 0.28537 2.55974e-12 Final line search alpha, max atom move = 1 2.55974e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80392 | 0.80392 | 0.80392 | 0.0 | 85.59 Neigh | 0.025979 | 0.025979 | 0.025979 | 0.0 | 2.77 Comm | 0.02714 | 0.02714 | 0.02714 | 0.0 | 2.89 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.10 Other | | 0.08108 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 5013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5013 -389.53628 -389.53628 150.78196 83.497489 69.270122 299.57826 -389.53628 0 5100 -389.53706 -389.53706 12.530198 -4.8364931 34.19999 8.2270965 -389.53706 0 5200 -389.53707 -389.53707 -0.17093207 -0.14127308 -2.4923681 2.120845 -389.53707 0 5300 -389.53707 -389.53707 0.43822482 0.19891679 0.7945632 0.32119447 -389.53707 0 5400 -389.53707 -389.53707 -0.00027054294 -0.0059319645 0.0039279205 0.0011924152 -389.53707 0 5455 -389.53707 -389.53707 0.00015720002 0.00026087868 0.00054559097 -0.0003348696 -389.53707 0 Loop time of 0.425562 on 1 procs for 442 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 = -389.53627904 -389.537070554 -389.537070554 Force two-norm initial, final = 0.389197 1.91714e-06 Force max component initial, final = 0.360642 6.57015e-07 Final line search alpha, max atom move = 1 6.57015e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3631 | 0.3631 | 0.3631 | 0.0 | 85.32 Neigh | 0.013943 | 0.013943 | 0.013943 | 0.0 | 3.28 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 2.88 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.09 Other | | 0.03581 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 5455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5455 -389.49445 -389.49445 164.97843 92.406596 64.647846 337.88084 -389.49445 0 5500 -389.49532 -389.49532 -27.468582 -54.077229 9.4727086 -37.801225 -389.49532 0 5600 -389.49543 -389.49543 -0.31179719 -1.0936827 0.7079923 -0.54970116 -389.49543 0 5700 -389.49543 -389.49543 -0.2938615 -0.079842431 -0.22351007 -0.57823201 -389.49543 0 5800 -389.49543 -389.49543 -0.11829609 -0.17760964 0.068192586 -0.24547122 -389.49543 0 5900 -389.49543 -389.49543 0.0013080404 0.0026248818 0.00039736631 0.00090187312 -389.49543 0 6000 -389.49543 -389.49543 -3.1333814e-06 2.3098359e-06 -6.4038192e-06 -5.3061608e-06 -389.49543 0 6100 -389.49543 -389.49543 9.0148839e-09 1.800771e-06 5.4645151e-07 -2.3201779e-06 -389.49543 0 6200 -389.49543 -389.49543 -1.1098921e-07 -1.1650016e-07 -2.5641731e-08 -1.9082573e-07 -389.49543 0 6297 -389.49543 -389.49543 5.2313254e-10 -1.7410235e-10 2.0949089e-09 -3.5140891e-10 -389.49543 0 Loop time of 0.84863 on 1 procs for 842 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 = -389.494445888 -389.495431245 -389.495431245 Force two-norm initial, final = 0.434452 3.51301e-12 Force max component initial, final = 0.406839 2.52347e-12 Final line search alpha, max atom move = 1 2.52347e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72192 | 0.72192 | 0.72192 | 0.0 | 85.07 Neigh | 0.029325 | 0.029325 | 0.029325 | 0.0 | 3.46 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.86 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.10 Other | | 0.07212 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 6297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6297 -389.45666 -389.45666 163.23599 86.43744 54.009641 349.26089 -389.45666 0 6300 -389.45674 -389.45674 61.619292 58.718582 59.708176 66.43112 -389.45674 0 6400 -389.45766 -389.45766 -4.8571953 6.0857496 5.5479406 -26.205276 -389.45766 0 6500 -389.45767 -389.45767 0.25619165 0.21862157 0.16201688 0.38793651 -389.45767 0 6600 -389.45767 -389.45767 -0.016251326 -0.11722292 -0.029570459 0.098039407 -389.45767 0 6700 -389.45767 -389.45767 0.00054730153 0.0085212152 -0.0023409138 -0.0045383968 -389.45767 0 6800 -389.45767 -389.45767 0.00018356639 0.00012920421 0.00021471216 0.0002067828 -389.45767 0 6900 -389.45767 -389.45767 4.5096195e-07 2.9302926e-07 -1.3564804e-06 2.416337e-06 -389.45767 0 7000 -389.45767 -389.45767 4.4967653e-08 -8.6341526e-09 1.2208679e-06 -1.0773308e-06 -389.45767 0 7100 -389.45767 -389.45767 8.3535306e-08 8.3937361e-08 1.0901121e-07 5.7657352e-08 -389.45767 0 7110 -389.45767 -389.45767 8.3868304e-09 -9.851881e-10 2.3050698e-08 3.0949817e-09 -389.45767 0 Loop time of 0.871517 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 = -389.456656903 -389.457673179 -389.457673179 Force two-norm initial, final = 0.443058 3.07855e-11 Force max component initial, final = 0.420644 2.77738e-11 Final line search alpha, max atom move = 1 2.77738e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73 | 0.73 | 0.73 | 0.0 | 83.76 Neigh | 0.04025 | 0.04025 | 0.04025 | 0.0 | 4.62 Comm | 0.025622 | 0.025622 | 0.025622 | 0.0 | 2.94 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.07463 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 7110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7110 -389.42572 -389.42572 151.97491 71.763884 44.028122 340.13272 -389.42572 0 7200 -389.4266 -389.4266 -1.3349858 -0.11879286 -2.9906166 -0.89554809 -389.4266 0 7300 -389.42662 -389.42662 -1.6994636 -1.671338 -2.8719681 -0.5550846 -389.42662 0 7400 -389.42662 -389.42662 -2.3808589 -1.2658188 -2.8200777 -3.0566802 -389.42662 0 7500 -389.42662 -389.42662 -0.63388076 -0.55977656 -1.0072563 -0.33460943 -389.42662 0 7600 -389.42662 -389.42662 0.94325492 0.99920356 0.83324339 0.99731782 -389.42662 0 7700 -389.42663 -389.42663 -0.0037554549 -0.062226913 0.0074640186 0.04349653 -389.42663 0 7800 -389.42663 -389.42663 -0.00067327051 -8.2657989e-06 0.00030947712 -0.0023210228 -389.42663 0 7900 -389.42663 -389.42663 -5.9263986e-07 -5.7022822e-07 -5.938125e-07 -6.1387885e-07 -389.42663 0 7976 -389.42663 -389.42663 -3.1941775e-08 -7.8591949e-08 4.6343591e-08 -6.3576969e-08 -389.42663 0 Loop time of 0.902552 on 1 procs for 866 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425718322 -389.426625182 -389.426625182 Force two-norm initial, final = 0.425908 1.35082e-10 Force max component initial, final = 0.409754 9.47002e-11 Final line search alpha, max atom move = 1 9.47002e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75493 | 0.75493 | 0.75493 | 0.0 | 83.64 Neigh | 0.043137 | 0.043137 | 0.043137 | 0.0 | 4.78 Comm | 0.027112 | 0.027112 | 0.027112 | 0.0 | 3.00 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.09 Other | | 0.07633 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 7976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7976 -389.40329 -389.40329 133.96696 50.944969 36.491857 314.46406 -389.40329 0 8000 -389.40385 -389.40385 -6.4642124 -4.4694681 -4.7773222 -10.145847 -389.40385 0 8100 -389.404 -389.404 3.4349517 0.76400987 6.8842986 2.6565466 -389.404 0 8200 -389.404 -389.404 0.17087208 0.27484405 0.029916838 0.20785536 -389.404 0 8300 -389.404 -389.404 0.080345009 -0.053297856 0.18259873 0.11173415 -389.404 0 8400 -389.404 -389.404 -0.064594609 -0.072519464 -0.063022953 -0.058241409 -389.404 0 8500 -389.404 -389.404 -0.015015646 0.030207551 0.0068918397 -0.082146329 -389.404 0 8600 -389.404 -389.404 0.035013653 0.035270928 0.035310744 0.034459289 -389.404 0 8700 -389.404 -389.404 0.0017760207 0.011013297 0.0020876664 -0.0077729014 -389.404 0 8800 -389.404 -389.404 0.00010893911 0.00011353853 0.00010304616 0.00011023264 -389.404 0 8806 -389.404 -389.404 0.0002772973 0.00030185244 0.00027008871 0.00025995075 -389.404 0 Loop time of 0.867384 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403293712 -389.403998814 -389.403998814 Force two-norm initial, final = 0.38896 5.92946e-07 Force max component initial, final = 0.378923 3.63808e-07 Final line search alpha, max atom move = 1 3.63808e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72611 | 0.72611 | 0.72611 | 0.0 | 83.71 Neigh | 0.042089 | 0.042089 | 0.042089 | 0.0 | 4.85 Comm | 0.025804 | 0.025804 | 0.025804 | 0.0 | 2.97 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.10 Other | | 0.07227 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8806 -389.39 -389.39 110.61194 25.424143 31.449702 274.96198 -389.39 0 8900 -389.39046 -389.39046 -0.69701089 1.3175056 -0.68989823 -2.7186401 -389.39046 0 9000 -389.39047 -389.39047 2.1515584 3.4987073 3.6633823 -0.70741441 -389.39047 0 9100 -389.39047 -389.39047 1.1239002 0.20349487 0.76517611 2.4030297 -389.39047 0 9200 -389.39047 -389.39047 0.28968862 0.33258712 0.46841453 0.068064215 -389.39047 0 9300 -389.39047 -389.39047 0.19024813 0.14987274 0.097055177 0.32381649 -389.39047 0 9400 -389.39047 -389.39047 0.12827549 0.037953861 0.20613402 0.1407386 -389.39047 0 9500 -389.39047 -389.39047 0.019628335 0.048374367 0.016920974 -0.0064103368 -389.39047 0 9576 -389.39047 -389.39047 0.00097607469 -0.026507681 0.0081487553 0.02128715 -389.39047 0 Loop time of 0.777628 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 = -389.389995909 -389.390471271 -389.390471271 Force two-norm initial, final = 0.336573 4.2459e-05 Force max component initial, final = 0.331397 3.19552e-05 Final line search alpha, max atom move = 1 3.19552e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67219 | 0.67219 | 0.67219 | 0.0 | 86.44 Neigh | 0.018127 | 0.018127 | 0.018127 | 0.0 | 2.33 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 2.78 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06482 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9576 -389.38556 -389.38556 83.533768 -2.7240857 27.774334 225.55106 -389.38556 0 9600 -389.38578 -389.38578 -8.1953187 -12.068959 2.6825595 -15.199557 -389.38578 0 9700 -389.38584 -389.38584 -0.17783726 0.32979982 0.84640395 -1.7097156 -389.38584 0 9800 -389.38584 -389.38584 0.093298069 0.11073399 0.089109585 0.080050628 -389.38584 0 9900 -389.38584 -389.38584 0.004328476 0.002392606 0.0035731585 0.0070196635 -389.38584 0 10000 -389.38584 -389.38584 -7.7301853e-08 2.9327708e-06 -1.4139637e-06 -1.7507126e-06 -389.38584 0 10100 -389.38584 -389.38584 -6.8106964e-10 7.9416447e-09 -1.2818455e-08 2.8336011e-09 -389.38584 0 10200 -389.38584 -389.38584 -5.5928796e-09 -7.90267e-09 -6.502294e-09 -2.3736748e-09 -389.38584 0 10282 -389.38584 -389.38584 1.1208848e-09 6.9248424e-10 2.3135455e-09 3.5662464e-10 -389.38584 0 Loop time of 0.76344 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385556885 -389.385840558 -389.385840558 Force two-norm initial, final = 0.275225 3.03747e-12 Force max component initial, final = 0.271895 2.7895e-12 Final line search alpha, max atom move = 1 2.7895e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64969 | 0.64969 | 0.64969 | 0.0 | 85.10 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 3.31 Comm | 0.022353 | 0.022353 | 0.022353 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.09 Other | | 0.06527 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 10282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10282 -389.38902 -389.38902 55.06243 -30.546774 24.799176 170.93489 -389.38902 0 10300 -389.38913 -389.38913 13.657803 2.6732041 9.8020067 28.498198 -389.38913 0 10400 -389.38917 -389.38917 5.216038 9.009707 4.9342451 1.704162 -389.38917 0 10500 -389.38918 -389.38918 1.8691677 1.2145292 2.6353316 1.7576424 -389.38918 0 10600 -389.38918 -389.38918 1.5028019 0.54587962 1.8539489 2.1085771 -389.38918 0 10700 -389.38919 -389.38919 1.0316529 1.0504729 1.7496372 0.29484859 -389.38919 0 10800 -389.38919 -389.38919 0.23645414 0.23534874 0.092982051 0.38103163 -389.38919 0 10900 -389.38919 -389.38919 0.16438919 0.037837825 0.338914 0.11641575 -389.38919 0 11000 -389.38919 -389.38919 -0.012069721 -0.045713394 0.0053273059 0.0041769254 -389.38919 0 11100 -389.38919 -389.38919 -7.6275555e-05 1.6695321e-05 6.0747043e-05 -0.00030626903 -389.38919 0 11200 -389.38919 -389.38919 -4.9305543e-05 5.6682278e-05 -9.5661419e-05 -0.00010893749 -389.38919 0 11261 -389.38919 -389.38919 -4.2345333e-06 -3.9371669e-06 -4.8372819e-06 -3.9291512e-06 -389.38919 0 Loop time of 0.973923 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389021359 -389.389188879 -389.389188879 Force two-norm initial, final = 0.213418 8.89642e-09 Force max component initial, final = 0.206085 5.83269e-09 Final line search alpha, max atom move = 1 5.83269e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84302 | 0.84302 | 0.84302 | 0.0 | 86.56 Neigh | 0.02155 | 0.02155 | 0.02155 | 0.0 | 2.21 Comm | 0.027281 | 0.027281 | 0.027281 | 0.0 | 2.80 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.05 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.09 Other | | 0.08073 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 47 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 : 11261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11261 -389.39885 -389.39885 27.627284 -55.214918 21.72041 116.37636 -389.39885 0 11300 -389.39897 -389.39897 -5.717688 -3.5759969 -9.2584515 -4.3186156 -389.39897 0 11400 -389.39898 -389.39898 0.29039057 0.19430172 0.40395131 0.27291867 -389.39898 0 11500 -389.39898 -389.39898 0.018824735 0.11071613 -0.027011494 -0.027230427 -389.39898 0 11600 -389.39898 -389.39898 0.0044873337 0.0073254037 0.0017230878 0.0044135095 -389.39898 0 11700 -389.39898 -389.39898 -2.5989816e-06 -2.8989862e-06 -2.7533982e-06 -2.1445604e-06 -389.39898 0 11745 -389.39898 -389.39898 -2.0480363e-07 -7.061809e-08 -1.6157559e-07 -3.822172e-07 -389.39898 0 Loop time of 0.510415 on 1 procs for 484 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 = -389.398852462 -389.398976769 -389.398976769 Force two-norm initial, final = 0.161411 5.08328e-10 Force max component initial, final = 0.14032 4.60806e-10 Final line search alpha, max atom move = 1 4.60806e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4327 | 0.4327 | 0.4327 | 0.0 | 84.77 Neigh | 0.018943 | 0.018943 | 0.018943 | 0.0 | 3.71 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 2.93 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.09 Other | | 0.04326 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 11745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11745 -389.41293 -389.41293 4.1155681 -73.548063 18.99221 66.902557 -389.41293 0 11800 -389.41305 -389.41305 -0.74224969 -1.5341553 -0.071959128 -0.62063464 -389.41305 0 11900 -389.41305 -389.41305 -0.00090214056 0.0035592148 0.011351696 -0.017617332 -389.41305 0 12000 -389.41305 -389.41305 1.6143544e-05 -0.00019597809 -8.8690031e-05 0.00033309875 -389.41305 0 12100 -389.41305 -389.41305 -1.5518764e-06 -1.6482737e-06 -1.5858141e-06 -1.4215415e-06 -389.41305 0 12200 -389.41305 -389.41305 -5.6197342e-08 -6.4861617e-08 -3.8989971e-08 -6.4740437e-08 -389.41305 0 12300 -389.41305 -389.41305 7.1932009e-10 3.0683512e-10 6.067115e-10 1.2444137e-09 -389.41305 0 12377 -389.41305 -389.41305 -2.1888222e-10 -1.9695433e-10 -1.8974403e-09 1.437748e-09 -389.41305 0 Loop time of 0.614378 on 1 procs for 632 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 = -389.412934687 -389.413054411 -389.413054411 Force two-norm initial, final = 0.128396 3.96253e-12 Force max component initial, final = 0.0886839 2.28784e-12 Final line search alpha, max atom move = 1 2.28784e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54163 | 0.54163 | 0.54163 | 0.0 | 88.16 Neigh | 0.0035102 | 0.0035102 | 0.0035102 | 0.0 | 0.57 Comm | 0.016766 | 0.016766 | 0.016766 | 0.0 | 2.73 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.10 Other | | 0.05178 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12377 -389.42847 -389.42847 -11.752715 -81.508161 19.662651 26.587365 -389.42847 0 12400 -389.42859 -389.42859 -1.2095672 -1.9010588 -4.0516447 2.3240021 -389.42859 0 12500 -389.42859 -389.42859 -0.42247398 0.042096586 -1.0475878 -0.26193076 -389.42859 0 12600 -389.42859 -389.42859 -0.34793498 -0.21559576 -0.25594247 -0.57226671 -389.42859 0 12700 -389.42859 -389.42859 -0.033121136 -0.064450654 -0.04296249 0.0080497358 -389.42859 0 12800 -389.42859 -389.42859 -0.00018789357 -0.0021446353 -0.0024886952 0.0040696498 -389.42859 0 12900 -389.42859 -389.42859 4.5304995e-07 3.8471341e-06 5.6835001e-07 -3.0563342e-06 -389.42859 0 13000 -389.42859 -389.42859 7.7447877e-08 -1.8882078e-09 9.820004e-08 1.360318e-07 -389.42859 0 13100 -389.42859 -389.42859 -2.1108669e-09 -2.7730865e-08 1.2063398e-08 9.3348662e-09 -389.42859 0 13200 -389.42859 -389.42859 -4.038838e-09 6.6783023e-09 -5.6771998e-10 -1.8227096e-08 -389.42859 0 13243 -389.42859 -389.42859 -9.2865839e-10 -8.3256088e-09 4.4418551e-09 1.0977786e-09 -389.42859 0 Loop time of 0.871223 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42847419 -389.428586019 -389.428586019 Force two-norm initial, final = 0.113059 1.23236e-11 Force max component initial, final = 0.0982825 1.00401e-11 Final line search alpha, max atom move = 1 1.00401e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76689 | 0.76689 | 0.76689 | 0.0 | 88.02 Neigh | 0.0032699 | 0.0032699 | 0.0032699 | 0.0 | 0.38 Comm | 0.023774 | 0.023774 | 0.023774 | 0.0 | 2.73 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.10 Other | | 0.07626 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13243 -389.44199 -389.44199 -17.811021 -77.887351 24.326117 0.12816963 -389.44199 0 13300 -389.44207 -389.44207 -0.68193451 -0.41294203 -0.84387998 -0.78898154 -389.44207 0 13400 -389.44207 -389.44207 -0.17113619 -0.45508521 -0.04438171 -0.013941653 -389.44207 0 13500 -389.44207 -389.44207 -0.058256754 -0.090951191 -0.060046711 -0.02377236 -389.44207 0 13600 -389.44207 -389.44207 -0.031019264 -0.029088932 -0.032850364 -0.031118496 -389.44207 0 13700 -389.44207 -389.44207 5.2325445e-06 6.3774629e-05 -1.775866e-05 -3.0318336e-05 -389.44207 0 13800 -389.44207 -389.44207 6.2391001e-06 7.2110509e-06 9.4845941e-06 2.0216554e-06 -389.44207 0 13900 -389.44207 -389.44207 2.2115649e-09 3.5311713e-09 5.3054419e-10 2.5729793e-09 -389.44207 0 13946 -389.44207 -389.44207 2.0381341e-11 8.0380299e-10 -1.1095704e-09 3.6691144e-10 -389.44207 0 Loop time of 0.698406 on 1 procs for 703 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441994172 -389.442071988 -389.442071988 Force two-norm initial, final = 0.10339 3.76154e-12 Force max component initial, final = 0.0939146 1.33777e-12 Final line search alpha, max atom move = 1 1.33777e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61472 | 0.61472 | 0.61472 | 0.0 | 88.02 Neigh | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.24 Comm | 0.019799 | 0.019799 | 0.019799 | 0.0 | 2.83 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.10 Other | | 0.06136 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13946 -389.44963 -389.44963 -12.261811 -62.198883 32.981661 -7.5682114 -389.44963 0 14000 -389.44966 -389.44966 -0.99636892 -1.1303678 -0.68325771 -1.1754813 -389.44966 0 14100 -389.44966 -389.44966 0.015471851 0.026568037 0.01200809 0.0078394278 -389.44966 0 14200 -389.44966 -389.44966 1.5854161e-06 -1.0265834e-06 1.9239741e-05 -1.345691e-05 -389.44966 0 14300 -389.44966 -389.44966 2.982219e-09 2.4104399e-08 -7.6084342e-08 6.09266e-08 -389.44966 0 14390 -389.44966 -389.44966 4.5949162e-09 -1.108513e-08 1.1324958e-09 2.3737383e-08 -389.44966 0 Loop time of 0.442726 on 1 procs for 444 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 = -389.449629176 -389.449655719 -389.449655719 Force two-norm initial, final = 0.0870773 3.2711e-11 Force max component initial, final = 0.0749957 2.86205e-11 Final line search alpha, max atom move = 1 2.86205e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39121 | 0.39121 | 0.39121 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01245 | 0.01245 | 0.01245 | 0.0 | 2.81 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03857 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14390 -389.44753 -389.44753 3.8927408 -38.344391 45.831431 4.191182 -389.44753 0 14400 -389.44753 -389.44753 3.8617772 3.1487338 4.5475029 3.889095 -389.44753 0 14500 -389.44754 -389.44754 -0.25465669 -0.30680241 -0.2616827 -0.19548497 -389.44754 0 14600 -389.44754 -389.44754 -0.0023705826 0.0034713204 -0.010311984 -0.00027108461 -389.44754 0 14700 -389.44754 -389.44754 -0.00048197626 -0.0019052408 0.00036763164 9.1680381e-05 -389.44754 0 14800 -389.44754 -389.44754 -9.12734e-06 1.2516547e-05 -3.1492887e-05 -8.4056795e-06 -389.44754 0 14900 -389.44754 -389.44754 3.3253152e-07 5.9631059e-07 4.5256208e-07 -5.1278101e-08 -389.44754 0 14932 -389.44754 -389.44754 -1.1466167e-08 1.8206852e-08 -2.3379418e-08 -2.9225935e-08 -389.44754 0 Loop time of 0.530726 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 = -389.44752979 -389.447535035 -389.447535035 Force two-norm initial, final = 0.0723699 5.28524e-11 Force max component initial, final = 0.0552597 3.52383e-11 Final line search alpha, max atom move = 1 3.52383e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47018 | 0.47018 | 0.47018 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 2.71 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.04549 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14932 -389.43235 -389.43235 28.737783 -11.781501 62.893807 35.101044 -389.43235 0 15000 -389.43244 -389.43244 -1.0556728 -1.4604599 -1.0517858 -0.6547727 -389.43244 0 15100 -389.43244 -389.43244 -1.1695897 -1.1072813 -1.7781741 -0.62331378 -389.43244 0 15200 -389.43244 -389.43244 -0.6627009 -0.8514881 -0.80483151 -0.33178308 -389.43244 0 15300 -389.43244 -389.43244 0.077971181 -0.062516488 0.069476394 0.22695364 -389.43244 0 15397 -389.43244 -389.43244 -0.00037587272 -0.00039853296 -0.00036292559 -0.00036615961 -389.43244 0 Loop time of 0.441749 on 1 procs for 465 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 = -389.432350938 -389.432443902 -389.432443902 Force two-norm initial, final = 0.0938405 9.71831e-07 Force max component initial, final = 0.0758326 4.80572e-07 Final line search alpha, max atom move = 1 4.80572e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39136 | 0.39136 | 0.39136 | 0.0 | 88.59 Neigh | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.18 Comm | 0.011926 | 0.011926 | 0.011926 | 0.0 | 2.70 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.10 Other | | 0.03714 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15397 -389.4018 -389.4018 59.571358 10.921705 83.729889 84.062481 -389.4018 0 15400 -389.40185 -389.40185 170.61615 171.79955 164.55298 175.49591 -389.40185 0 15500 -389.40219 -389.40219 -0.73212506 -0.4868236 -0.92255491 -0.78699668 -389.40219 0 15600 -389.40219 -389.40219 -0.2407463 -0.10760945 -0.32763315 -0.28699632 -389.40219 0 15700 -389.40219 -389.40219 -0.095523113 -0.13537945 -0.08158996 -0.069599932 -389.40219 0 15800 -389.40219 -389.40219 0.0004910244 -0.0013182648 -0.0068645414 0.0096558794 -389.40219 0 15900 -389.40219 -389.40219 0.00054449954 0.00063808033 0.00047722701 0.00051819128 -389.40219 0 16000 -389.40219 -389.40219 9.4708995e-06 9.4860456e-06 1.560051e-05 3.3261428e-06 -389.40219 0 16001 -389.40219 -389.40219 -4.9898324e-07 -3.7132643e-06 2.4978372e-06 -2.8152265e-07 -389.40219 0 Loop time of 0.613916 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 = -389.401795137 -389.402188765 -389.402188765 Force two-norm initial, final = 0.158025 7.91082e-09 Force max component initial, final = 0.101361 4.47817e-09 Final line search alpha, max atom move = 1 4.47817e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53339 | 0.53339 | 0.53339 | 0.0 | 86.88 Neigh | 0.011127 | 0.011127 | 0.011127 | 0.0 | 1.81 Comm | 0.017049 | 0.017049 | 0.017049 | 0.0 | 2.78 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.09 Other | | 0.05166 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 16001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16001 -389.35514 -389.35514 93.641637 23.737524 107.28301 149.90437 -389.35514 0 16100 -389.35616 -389.35616 -8.7667305 -11.554667 -9.776375 -4.9691498 -389.35616 0 16200 -389.35617 -389.35617 -2.1345482 -1.920707 -2.6595979 -1.8233397 -389.35617 0 16300 -389.35617 -389.35617 0.0031776169 0.081419599 -0.021734435 -0.050152313 -389.35617 0 16400 -389.35617 -389.35617 0.0052263737 0.0059461645 0.0044742963 0.0052586603 -389.35617 0 16500 -389.35617 -389.35617 -2.0016636e-06 -2.231272e-06 -3.5241594e-06 -2.4955936e-07 -389.35617 0 16600 -389.35617 -389.35617 -4.2219371e-08 -1.5006442e-08 -5.900347e-08 -5.2648201e-08 -389.35617 0 16608 -389.35617 -389.35617 1.2750709e-08 1.7353706e-08 1.2260712e-08 8.6377098e-09 -389.35617 0 Loop time of 0.636701 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355137815 -389.356167453 -389.356167453 Force two-norm initial, final = 0.246495 4.08524e-11 Force max component initial, final = 0.180771 2.0933e-11 Final line search alpha, max atom move = 1 2.0933e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54042 | 0.54042 | 0.54042 | 0.0 | 84.88 Neigh | 0.02331 | 0.02331 | 0.02331 | 0.0 | 3.66 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 2.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.05386 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 16608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16608 -389.29372 -389.29372 136.1694 41.034713 132.53023 234.94327 -389.29372 0 16700 -389.29589 -389.29589 -1.6111252 -1.7867476 -2.2542918 -0.79233616 -389.29589 0 16800 -389.29589 -389.29589 0.10345339 0.099261527 0.18426842 0.026830224 -389.29589 0 16900 -389.29589 -389.29589 0.1465686 -0.046280043 0.26003675 0.2259491 -389.29589 0 17000 -389.29589 -389.29589 -0.22464726 -0.29064202 -0.24846202 -0.13483773 -389.29589 0 17100 -389.29589 -389.29589 -0.017329424 -0.0091958067 -0.017023642 -0.025768824 -389.29589 0 17200 -389.29589 -389.29589 -0.00045207373 -0.00074472968 0.0019091234 -0.0025206149 -389.29589 0 17300 -389.29589 -389.29589 1.3749497e-06 -4.6959972e-06 7.6538198e-05 -6.7717352e-05 -389.29589 0 17400 -389.29589 -389.29589 3.0035409e-07 1.877813e-07 7.2183529e-07 -8.554312e-09 -389.29589 0 17408 -389.29589 -389.29589 -1.8027441e-08 -1.9379515e-08 9.8482134e-09 -4.4551021e-08 -389.29589 0 Loop time of 0.79847 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293722857 -389.29588768 -389.29588768 Force two-norm initial, final = 0.358332 1.04024e-10 Force max component initial, final = 0.28337 5.37344e-11 Final line search alpha, max atom move = 1 5.37344e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69053 | 0.69053 | 0.69053 | 0.0 | 86.48 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 2.24 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 2.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.06679 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 17408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17408 -389.22164 -389.22164 191.1713 79.306379 157.82228 336.38524 -389.22164 0 17500 -389.22559 -389.22559 3.3659913 -2.0584527 2.4141065 9.7423203 -389.22559 0 17600 -389.2256 -389.2256 -1.2991656 -1.60398 -0.81566063 -1.4778563 -389.2256 0 17700 -389.2256 -389.2256 -0.070698719 -0.047426734 0.0049238648 -0.16959329 -389.2256 0 17800 -389.2256 -389.2256 -0.0055112184 0.014885315 -0.010554739 -0.020864231 -389.2256 0 17900 -389.2256 -389.2256 0.0007678922 -0.0034455167 0.0018394464 0.0039097469 -389.2256 0 18000 -389.2256 -389.2256 6.8442732e-07 7.483323e-06 6.615335e-07 -6.0915745e-06 -389.2256 0 18100 -389.2256 -389.2256 -8.4527682e-09 -1.7719754e-07 3.9756296e-07 -2.4572372e-07 -389.2256 0 18200 -389.2256 -389.2256 1.1884799e-09 3.2726061e-09 2.6995318e-09 -2.406698e-09 -389.2256 0 18242 -389.2256 -389.2256 1.0988544e-08 6.8928277e-09 2.0260537e-08 5.8122671e-09 -389.2256 0 Loop time of 0.850337 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 = -389.221636975 -389.225603515 -389.225603515 Force two-norm initial, final = 0.492942 2.72755e-11 Force max component initial, final = 0.405834 2.44486e-11 Final line search alpha, max atom move = 1 2.44486e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72908 | 0.72908 | 0.72908 | 0.0 | 85.74 Neigh | 0.025495 | 0.025495 | 0.025495 | 0.0 | 3.00 Comm | 0.024591 | 0.024591 | 0.024591 | 0.0 | 2.89 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.07022 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 18242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18242 -389.14606 -389.14606 253.24529 135.2985 179.87751 444.55987 -389.14606 0 18300 -389.15222 -389.15222 20.292699 56.712411 -3.6979895 7.8636754 -389.15222 0 18400 -389.1525 -389.1525 -4.1555128 -3.0203129 -4.2394276 -5.206798 -389.1525 0 18500 -389.15251 -389.15251 -1.8247587 -1.4589404 -1.1311813 -2.8841543 -389.15251 0 18600 -389.15251 -389.15251 -1.5176722 -1.5097123 -1.3274751 -1.7158292 -389.15251 0 18700 -389.15251 -389.15251 0.13035017 0.39029154 -0.30283591 0.30359488 -389.15251 0 18800 -389.15251 -389.15251 -0.24738603 -0.039923178 -0.38412043 -0.31811448 -389.15251 0 18900 -389.15251 -389.15251 0.048429128 0.37131908 -0.25076567 0.024733976 -389.15251 0 19000 -389.15251 -389.15251 -0.00016213621 0.00052062777 0.0022528693 -0.0032599057 -389.15251 0 19100 -389.15251 -389.15251 0.0070197876 0.0057044743 0.0087162094 0.0066386791 -389.15251 0 19186 -389.15251 -389.15251 -1.6202228e-05 -3.3750898e-05 0.00027892658 -0.00029378237 -389.15251 0 Loop time of 0.991836 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.146062415 -389.152511978 -389.152511978 Force two-norm initial, final = 0.63935 4.96831e-07 Force max component initial, final = 0.536563 3.54585e-07 Final line search alpha, max atom move = 1 3.54585e-07 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82856 | 0.82856 | 0.82856 | 0.0 | 83.54 Neigh | 0.052648 | 0.052648 | 0.052648 | 0.0 | 5.31 Comm | 0.029318 | 0.029318 | 0.029318 | 0.0 | 2.96 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.10 Other | | 0.08017 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 19186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19186 -389.07672 -389.07672 314.572 203.37049 194.37144 545.97407 -389.07672 0 19200 -389.08366 -389.08366 -237.98953 -336.73204 -348.81877 -28.417761 -389.08366 0 19300 -389.08595 -389.08595 -7.2243171 0.071346973 -20.065123 -1.6791755 -389.08595 0 19400 -389.08599 -389.08599 0.3826558 0.73552191 -0.14976261 0.56220811 -389.08599 0 19500 -389.08599 -389.08599 -0.57779242 -0.65309072 -0.88589947 -0.19438708 -389.08599 0 19600 -389.08599 -389.08599 -0.0012949049 0.0057505092 0.00058600931 -0.010221233 -389.08599 0 19700 -389.08599 -389.08599 0.00015893632 0.00013284376 0.00014792756 0.00019603765 -389.08599 0 19800 -389.08599 -389.08599 -1.4835067e-05 -7.4641762e-05 8.5344827e-06 2.1602078e-05 -389.08599 0 19900 -389.08599 -389.08599 1.2351794e-08 -5.4875931e-07 4.7268885e-07 1.1312584e-07 -389.08599 0 20000 -389.08599 -389.08599 -7.7446001e-10 -5.1413361e-10 -8.0756947e-10 -1.0016769e-09 -389.08599 0 20024 -389.08599 -389.08599 -8.8604106e-10 -4.2363785e-09 1.8561876e-09 -2.7793227e-10 -389.08599 0 Loop time of 0.873549 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076716282 -389.085991235 -389.085991235 Force two-norm initial, final = 0.780561 6.78737e-12 Force max component initial, final = 0.659351 5.12077e-12 Final line search alpha, max atom move = 1 5.12077e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72705 | 0.72705 | 0.72705 | 0.0 | 83.23 Neigh | 0.049409 | 0.049409 | 0.049409 | 0.0 | 5.66 Comm | 0.02585 | 0.02585 | 0.02585 | 0.0 | 2.96 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.07026 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 111 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 : 20024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20024 -389.02384 -389.02384 364.45971 273.83356 196.68268 622.86289 -389.02384 0 20100 -389.03509 -389.03509 -153.73939 -121.55947 -225.45818 -114.20051 -389.03509 0 20200 -389.03535 -389.03535 -0.40647238 0.07560164 -1.017618 -0.27740075 -389.03535 0 20300 -389.03536 -389.03536 -0.9426938 -1.0129342 -1.4082365 -0.40691067 -389.03536 0 20400 -389.03536 -389.03536 1.2561772 2.6826909 0.73038577 0.35545511 -389.03536 0 20500 -389.03536 -389.03536 -0.027270071 -0.0068144899 -0.045019833 -0.029975891 -389.03536 0 20600 -389.03536 -389.03536 -0.024050132 -0.02336415 -0.02568043 -0.023105817 -389.03536 0 20700 -389.03536 -389.03536 -0.0027064744 -0.0044054986 0.003437182 -0.0071511067 -389.03536 0 20800 -389.03536 -389.03536 0.00018505802 0.00019579047 0.00017210287 0.00018728073 -389.03536 0 20900 -389.03536 -389.03536 -7.9152383e-08 -1.5463251e-07 -5.1594258e-08 -3.123038e-08 -389.03536 0 20953 -389.03536 -389.03536 4.171975e-09 -3.9884216e-09 3.3345786e-09 1.3169768e-08 -389.03536 0 Loop time of 0.953171 on 1 procs for 929 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 = -389.023844522 -389.035358496 -389.035358496 Force two-norm initial, final = 0.892849 1.79208e-11 Force max component initial, final = 0.752783 1.59172e-11 Final line search alpha, max atom move = 1 1.59172e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80791 | 0.80791 | 0.80791 | 0.0 | 84.76 Neigh | 0.037801 | 0.037801 | 0.037801 | 0.0 | 3.97 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 2.89 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.07881 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 20953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20953 -388.99448 -388.99448 390.4797 331.61238 183.8926 655.93412 -388.99448 0 21000 -389.00537 -389.00537 -102.42327 -199.63172 -123.94201 16.303913 -389.00537 0 21100 -389.00633 -389.00633 -40.406183 -34.79331 -47.05108 -39.37416 -389.00633 0 21200 -389.00636 -389.00636 -0.3685036 -0.42151214 -1.4092024 0.72520374 -389.00636 0 21300 -389.00636 -389.00636 0.52478071 0.98588752 0.4914215 0.097033108 -389.00636 0 21400 -389.00636 -389.00636 7.6942704e-05 -0.0015868186 0.0027374264 -0.00091977971 -389.00636 0 21487 -389.00636 -389.00636 -2.5887175e-06 1.7606082e-05 5.7425678e-05 -8.2797913e-05 -389.00636 0 Loop time of 0.573842 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 = -388.994477916 -389.006363558 -389.006363558 Force two-norm initial, final = 0.948714 3.10272e-07 Force max component initial, final = 0.793474 1.00162e-07 Final line search alpha, max atom move = 1 1.00162e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46492 | 0.46492 | 0.46492 | 0.0 | 81.02 Neigh | 0.045102 | 0.045102 | 0.045102 | 0.0 | 7.86 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 3.08 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.04557 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 21487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21487 -388.98868 -388.98868 384.19121 360.98913 157.50714 634.07736 -388.98868 0 21500 -388.99634 -388.99634 -371.38023 -101.26497 -442.06802 -570.8077 -388.99634 0 21600 -388.99858 -388.99858 -12.617145 -19.714447 -2.2840601 -15.852928 -388.99858 0 21700 -388.99865 -388.99865 -0.31650271 -0.45542704 -0.60697839 0.11289729 -388.99865 0 21800 -388.99865 -388.99865 0.41929745 0.30859483 0.54605151 0.40324601 -388.99865 0 21900 -388.99865 -388.99865 7.1263165e-06 0.00010511112 -0.00010370601 1.9973837e-05 -388.99865 0 22000 -388.99865 -388.99865 -3.0460965e-09 7.581557e-08 -3.1238342e-09 -8.1830025e-08 -388.99865 0 22033 -388.99865 -388.99865 -2.0503512e-07 -1.9330621e-07 -2.2149742e-07 -2.0030174e-07 -388.99865 0 Loop time of 0.59662 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988682928 -388.99864935 -388.99864935 Force two-norm initial, final = 0.92969 4.90573e-10 Force max component initial, final = 0.767767 2.68476e-10 Final line search alpha, max atom move = 1 2.68476e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48802 | 0.48802 | 0.48802 | 0.0 | 81.80 Neigh | 0.041751 | 0.041751 | 0.041751 | 0.0 | 7.00 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 3.01 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.04819 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 22033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22033 -388.99987 -388.99987 347.42033 354.89076 123.54041 563.82981 -388.99987 0 22100 -389.0066 -389.0066 -7.6924642 -19.826502 -17.32709 14.076199 -389.0066 0 22200 -389.00676 -389.00676 -1.3928141 0.060194914 -2.789673 -1.4489642 -389.00676 0 22300 -389.00676 -389.00676 -0.72485577 -1.2345316 -0.44485176 -0.49518396 -389.00676 0 22400 -389.00676 -389.00676 -0.060003419 0.0013457395 -0.073263655 -0.10809234 -389.00676 0 22500 -389.00676 -389.00676 0.030904495 0.12807638 -0.020890364 -0.014472537 -389.00676 0 22600 -389.00676 -389.00676 -4.7862599e-05 0.003905866 -0.0022969861 -0.0017524677 -389.00676 0 22700 -389.00676 -389.00676 -1.2382424e-05 7.3332311e-06 -1.1110894e-05 -3.3369609e-05 -389.00676 0 22800 -389.00676 -389.00676 -7.0631304e-07 -1.3293588e-06 -3.2773675e-07 -4.618436e-07 -389.00676 0 22900 -389.00676 -389.00676 5.0093575e-10 1.2647657e-09 1.035775e-09 -7.9773345e-10 -389.00676 0 22967 -389.00676 -389.00676 -2.4051423e-09 -2.2717567e-09 -2.6448813e-09 -2.298789e-09 -389.00676 0 Loop time of 0.933981 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999867677 -389.006757469 -389.006757469 Force two-norm initial, final = 0.84052 7.53481e-12 Force max component initial, final = 0.683306 3.20828e-12 Final line search alpha, max atom move = 1 3.20828e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79174 | 0.79174 | 0.79174 | 0.0 | 84.77 Neigh | 0.035592 | 0.035592 | 0.035592 | 0.0 | 3.81 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 2.99 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.10 Other | | 0.07756 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22967 -389.01939 -389.01939 289.45025 316.9206 88.269917 463.16022 -389.01939 0 23000 -389.02306 -389.02306 -14.938315 -2.6772647 22.765338 -64.903018 -389.02306 0 23100 -389.02343 -389.02343 7.2291062 3.586311 -0.87606655 18.977074 -389.02343 0 23200 -389.02344 -389.02344 2.7326126 4.6098712 0.8423797 2.745587 -389.02344 0 23300 -389.02344 -389.02344 1.9807654 0.22243268 2.799391 2.9204724 -389.02344 0 23400 -389.02345 -389.02345 -0.14355454 -0.15402699 -0.017724235 -0.25891238 -389.02345 0 23500 -389.02345 -389.02345 -0.19208847 -0.19228163 -0.309443 -0.074540768 -389.02345 0 23600 -389.02345 -389.02345 -0.0071193867 -0.0024966427 0.00276268 -0.021624197 -389.02345 0 23700 -389.02345 -389.02345 4.9901526e-05 -0.0011584878 0.00023325141 0.001074941 -389.02345 0 23792 -389.02345 -389.02345 -1.1993503e-08 4.0597834e-09 4.4738578e-09 -4.4514151e-08 -389.02345 0 Loop time of 0.844601 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 = -389.019390098 -389.023447995 -389.023447995 Force two-norm initial, final = 0.702707 1.35649e-09 Force max component initial, final = 0.561705 3.6982e-10 Final line search alpha, max atom move = 1 3.6982e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70238 | 0.70238 | 0.70238 | 0.0 | 83.16 Neigh | 0.047388 | 0.047388 | 0.047388 | 0.0 | 5.61 Comm | 0.025365 | 0.025365 | 0.025365 | 0.0 | 3.00 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.09 Other | | 0.06852 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 23792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23792 -389.04013 -389.04013 219.76694 256.28666 55.409012 347.60516 -389.04013 0 23800 -389.04146 -389.04146 -76.693643 -293.06218 23.890527 39.090726 -389.04146 0 23900 -389.04216 -389.04216 -0.26512977 0.72660899 -1.0460619 -0.47593645 -389.04216 0 24000 -389.04217 -389.04217 -1.7120776 -2.5490141 -0.81049172 -1.7767269 -389.04217 0 24100 -389.04217 -389.04217 -0.36030197 0.21642445 -1.0842358 -0.21309456 -389.04217 0 24200 -389.04217 -389.04217 0.017212522 0.01893033 0.01606779 0.016639447 -389.04217 0 24300 -389.04217 -389.04217 5.0827648e-06 -6.3028492e-06 3.3774848e-05 -1.2223705e-05 -389.04217 0 24388 -389.04217 -389.04217 -1.9682575e-07 7.1648921e-07 6.0908536e-06 -7.3978201e-06 -389.04217 0 Loop time of 0.616462 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040126752 -389.042167943 -389.042167943 Force two-norm initial, final = 0.537559 2.0311e-08 Force max component initial, final = 0.42179 8.97684e-09 Final line search alpha, max atom move = 1 8.97684e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52264 | 0.52264 | 0.52264 | 0.0 | 84.78 Neigh | 0.023879 | 0.023879 | 0.023879 | 0.0 | 3.87 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 2.88 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05146 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19384 ave 19384 max 19384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19384 Ave neighs/atom = 167.103 Neighbor list builds = 52 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 : 24388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24388 -389.05705 -389.05705 145.90426 183.4504 26.609462 227.65293 -389.05705 0 24400 -389.05766 -389.05766 3.4632395 9.1646996 -0.62295041 1.8479695 -389.05766 0 24500 -389.05786 -389.05786 -4.2532553 -5.4290201 -0.48424049 -6.8465054 -389.05786 0 24600 -389.05787 -389.05787 -1.1664766 -2.3558612 -0.1824734 -0.96109515 -389.05787 0 24700 -389.05787 -389.05787 -0.52132092 -1.3416079 0.20310621 -0.42546101 -389.05787 0 24800 -389.05787 -389.05787 0.032239569 0.039371507 -0.08697508 0.14432228 -389.05787 0 24900 -389.05787 -389.05787 0.012160255 0.019866499 -0.013228502 0.029842767 -389.05787 0 25000 -389.05787 -389.05787 0.0019124071 0.0030901163 0.0012758763 0.0013712287 -389.05787 0 25100 -389.05787 -389.05787 2.3326355e-05 6.291393e-05 0.00010349935 -9.6434218e-05 -389.05787 0 25200 -389.05787 -389.05787 -3.0377387e-07 -8.5179348e-07 -6.4092935e-07 5.8140122e-07 -389.05787 0 25225 -389.05787 -389.05787 1.5541373e-07 1.1787829e-07 1.8093867e-07 1.6742423e-07 -389.05787 0 Loop time of 0.884576 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057047246 -389.057869126 -389.057869126 Force two-norm initial, final = 0.362038 4.29965e-10 Force max component initial, final = 0.27634 2.19713e-10 Final line search alpha, max atom move = 1 2.19713e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7539 | 0.7539 | 0.7539 | 0.0 | 85.23 Neigh | 0.028433 | 0.028433 | 0.028433 | 0.0 | 3.21 Comm | 0.025537 | 0.025537 | 0.025537 | 0.0 | 2.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.10 Other | | 0.07567 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 25225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25225 -389.06696 -389.06696 75.503342 108.28277 1.7904917 116.43676 -389.06696 0 25300 -389.06717 -389.06717 0.51010164 -0.69696835 1.0261524 1.2011208 -389.06717 0 25400 -389.06717 -389.06717 0.11981394 0.031496746 0.042501968 0.28544312 -389.06717 0 25500 -389.06717 -389.06717 -0.81489485 -0.54682357 -1.1792787 -0.71858227 -389.06717 0 25600 -389.06717 -389.06717 0.0051959437 0.025603796 -0.011604159 0.0015881943 -389.06717 0 25700 -389.06717 -389.06717 0.00013123753 0.00096637905 0.00054218967 -0.0011148561 -389.06717 0 25800 -389.06717 -389.06717 -2.493889e-07 2.277068e-06 3.8450829e-06 -6.8703176e-06 -389.06717 0 25900 -389.06717 -389.06717 1.5302346e-06 1.5755631e-06 1.6145588e-06 1.4005819e-06 -389.06717 0 26000 -389.06717 -389.06717 9.1271272e-08 8.033457e-08 1.5247331e-07 4.1005932e-08 -389.06717 0 26091 -389.06717 -389.06717 1.0143424e-08 1.0289085e-08 1.1090632e-08 9.0505547e-09 -389.06717 0 Loop time of 0.898706 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066961984 -389.06717268 -389.06717268 Force two-norm initial, final = 0.195775 2.23132e-11 Force max component initial, final = 0.141371 1.34683e-11 Final line search alpha, max atom move = 1 1.34683e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78129 | 0.78129 | 0.78129 | 0.0 | 86.93 Neigh | 0.013359 | 0.013359 | 0.013359 | 0.0 | 1.49 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 2.80 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.10 Other | | 0.07785 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 26091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26091 -389.06827 -389.06827 8.481506 33.02979 -20.588376 13.003104 -389.06827 0 26100 -389.06828 -389.06828 7.0812857 4.9666133 2.7730365 13.504207 -389.06828 0 26200 -389.06828 -389.06828 0.45889877 0.074633456 0.5769973 0.72506555 -389.06828 0 26300 -389.06828 -389.06828 0.29101561 0.22775587 0.50043245 0.1448585 -389.06828 0 26400 -389.06828 -389.06828 0.21410636 0.17701061 0.085597608 0.37971086 -389.06828 0 26500 -389.06828 -389.06828 -0.00070201257 -0.0066751098 -0.00031006369 0.0048791358 -389.06828 0 26600 -389.06828 -389.06828 -0.00010086795 -0.00010664822 -6.1194864e-05 -0.00013476076 -389.06828 0 26700 -389.06828 -389.06828 1.1648389e-07 6.6967155e-08 5.8777003e-07 -3.0528553e-07 -389.06828 0 26800 -389.06828 -389.06828 3.2616018e-10 -9.0739779e-09 -1.625736e-10 1.0215032e-08 -389.06828 0 26844 -389.06828 -389.06828 4.5484637e-10 1.9036409e-10 7.6837351e-10 4.058015e-10 -389.06828 0 Loop time of 0.746953 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068273488 -389.068277457 -389.068277457 Force two-norm initial, final = 0.0499595 4.9182e-12 Force max component initial, final = 0.0401076 1.27501e-12 Final line search alpha, max atom move = 1 1.27501e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65679 | 0.65679 | 0.65679 | 0.0 | 87.93 Neigh | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 0.32 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 2.76 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.05 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.10 Other | | 0.066 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 26844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26844 -389.06069 -389.06069 -57.113004 -42.079652 -42.270801 -86.988558 -389.06069 0 26900 -389.0608 -389.0608 2.8239371 3.2649871 2.8274764 2.3793477 -389.0608 0 27000 -389.06081 -389.06081 0.09572439 0.26347329 0.035972721 -0.012272843 -389.06081 0 27100 -389.06081 -389.06081 0.0075855179 0.0074013529 0.0022822559 0.013072945 -389.06081 0 27200 -389.06081 -389.06081 -5.3657686e-05 -0.00013447617 -0.00032925904 0.00030276215 -389.06081 0 27300 -389.06081 -389.06081 -5.8457273e-07 -6.6072217e-07 -5.6285506e-07 -5.3014096e-07 -389.06081 0 27353 -389.06081 -389.06081 5.0927886e-08 5.676429e-08 2.862628e-08 6.7393089e-08 -389.06081 0 Loop time of 0.516812 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 = energy tolerance Energy initial, next-to-last, final = -389.060689097 -389.060805986 -389.060805986 Force two-norm initial, final = 0.130333 2.86102e-10 Force max component initial, final = 0.10563 8.18347e-11 Final line search alpha, max atom move = 1 8.18347e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44659 | 0.44659 | 0.44659 | 0.0 | 86.41 Neigh | 0.0091436 | 0.0091436 | 0.0091436 | 0.0 | 1.77 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 2.87 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.10 Other | | 0.04568 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 27353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27353 -389.04522 -389.04522 -123.29307 -116.93539 -64.978676 -187.96513 -389.04522 0 27400 -389.04576 -389.04576 6.9892651 -1.2348587 5.8982419 16.304412 -389.04576 0 27500 -389.04579 -389.04579 9.5185525 7.780913 11.11291 9.6618341 -389.04579 0 27600 -389.04579 -389.04579 1.519452 1.378748 1.4923468 1.6872613 -389.04579 0 27700 -389.04579 -389.04579 1.0082615 0.2494064 1.2170097 1.5583684 -389.04579 0 27800 -389.0458 -389.0458 0.0044916708 -0.026224866 0.0092578603 0.030442019 -389.0458 0 27900 -389.0458 -389.0458 0.00039371643 0.0017488331 -0.00075321818 0.00018553437 -389.0458 0 28000 -389.0458 -389.0458 -0.00012828728 -0.00028800321 0.00027892301 -0.00037578163 -389.0458 0 28100 -389.0458 -389.0458 2.8156141e-07 -4.848483e-06 5.5204512e-06 1.7271604e-07 -389.0458 0 28200 -389.0458 -389.0458 1.2436509e-07 5.1808133e-08 2.3227453e-07 8.9012604e-08 -389.0458 0 28271 -389.0458 -389.0458 2.1099103e-09 -1.9456592e-09 7.9364718e-11 8.1960255e-09 -389.0458 0 Loop time of 0.939858 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045219692 -389.045795808 -389.045795808 Force two-norm initial, final = 0.284955 1.17539e-11 Force max component initial, final = 0.228226 9.95136e-12 Final line search alpha, max atom move = 1 9.95136e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8056 | 0.8056 | 0.8056 | 0.0 | 85.71 Neigh | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.58 Comm | 0.027361 | 0.027361 | 0.027361 | 0.0 | 2.91 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.03 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.08151 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19385 ave 19385 max 19385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19385 Ave neighs/atom = 167.112 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 : 28271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28271 -389.02432 -389.02432 -192.15764 -191.41597 -90.486412 -294.57055 -389.02432 0 28300 -389.02566 -389.02566 28.201359 19.316427 42.162751 23.1249 -389.02566 0 28400 -389.02585 -389.02585 -0.061792615 0.53111418 -0.0022825503 -0.71420948 -389.02585 0 28500 -389.02585 -389.02585 -0.084935641 -0.30842909 -0.42230609 0.47592826 -389.02585 0 28600 -389.02585 -389.02585 -0.030898079 -0.14442654 -0.15726286 0.20899516 -389.02585 0 28700 -389.02585 -389.02585 -0.0072948506 -0.013837803 -0.028982661 0.020935912 -389.02585 0 28800 -389.02585 -389.02585 -0.0023352329 -0.015506815 0.011963611 -0.0034624946 -389.02585 0 28900 -389.02585 -389.02585 0.0012838172 0.0016918252 0.00076822452 0.0013914019 -389.02585 0 29000 -389.02585 -389.02585 -5.4167864e-05 -5.4142436e-05 -5.2582807e-05 -5.5778349e-05 -389.02585 0 29006 -389.02585 -389.02585 -2.1610642e-05 -2.4539825e-05 -1.9335047e-05 -2.0957052e-05 -389.02585 0 Loop time of 0.716021 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 = -389.024320766 -389.02585376 -389.02585376 Force two-norm initial, final = 0.447965 1.1257e-07 Force max component initial, final = 0.357594 2.97828e-08 Final line search alpha, max atom move = 1 2.97828e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60694 | 0.60694 | 0.60694 | 0.0 | 84.77 Neigh | 0.028107 | 0.028107 | 0.028107 | 0.0 | 3.93 Comm | 0.020939 | 0.020939 | 0.020939 | 0.0 | 2.92 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.05918 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19384 ave 19384 max 19384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19384 Ave neighs/atom = 167.103 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 : 29006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29006 -389.00223 -389.00223 -264.76766 -263.85421 -120.07315 -410.37561 -389.00223 0 29100 -389.00548 -389.00548 1.4045498 -2.9607669 1.5113822 5.6630342 -389.00548 0 29200 -389.00553 -389.00553 -1.9824319 0.19245716 -5.3340456 -0.80570707 -389.00553 0 29300 -389.00553 -389.00553 -1.8994264 -0.39910612 -5.0053405 -0.29383273 -389.00553 0 29400 -389.00553 -389.00553 -4.509675 -5.53823 -3.6398255 -4.3509696 -389.00553 0 29500 -389.00553 -389.00553 0.29426981 0.24674762 0.44054956 0.19551225 -389.00553 0 29600 -389.00553 -389.00553 -0.14228515 -0.0045340993 -0.17599015 -0.24633118 -389.00553 0 29700 -389.00553 -389.00553 7.6288009e-05 -0.015160991 0.04216668 -0.026776825 -389.00553 0 29793 -389.00553 -389.00553 7.2680591e-05 0.0018177308 0.0017991486 -0.0033988376 -389.00553 0 Loop time of 0.793312 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 = -389.002233902 -389.005533621 -389.005533621 Force two-norm initial, final = 0.620492 5.76812e-06 Force max component initial, final = 0.498007 4.12451e-06 Final line search alpha, max atom move = 1 4.12451e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66342 | 0.66342 | 0.66342 | 0.0 | 83.63 Neigh | 0.03951 | 0.03951 | 0.03951 | 0.0 | 4.98 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 2.99 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.06579 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 29793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29793 -388.98558 -388.98558 -335.88349 -324.9485 -151.74594 -530.95604 -388.98558 0 29800 -388.98881 -388.98881 -9.1408755 15.331514 -8.9064313 -33.847709 -388.98881 0 29900 -388.99177 -388.99177 38.120982 58.458896 38.299337 17.604714 -388.99177 0 30000 -388.99182 -388.99182 -0.7935784 -0.64012675 -1.1675881 -0.57302036 -388.99182 0 30100 -388.99183 -388.99183 -0.52683159 -0.56738083 -0.79762383 -0.21549011 -388.99183 0 30200 -388.99183 -388.99183 -0.52057084 -0.82672896 -0.40018517 -0.33479838 -388.99183 0 30300 -388.99183 -388.99183 -0.06531951 -0.12874648 -0.012509181 -0.054702871 -388.99183 0 30400 -388.99183 -388.99183 0.00039437243 0.00016917667 0.00047423989 0.00053970074 -388.99183 0 30500 -388.99183 -388.99183 2.0756503e-07 2.0616638e-07 2.1522186e-07 2.0130683e-07 -388.99183 0 30600 -388.99183 -388.99183 -1.7179863e-09 -1.0781513e-08 8.3284446e-10 4.7947093e-09 -388.99183 0 30675 -388.99183 -388.99183 -1.6979382e-09 -6.643693e-09 1.1785358e-09 3.7134262e-10 -388.99183 0 Loop time of 0.937033 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985581339 -388.991826492 -388.991826492 Force two-norm initial, final = 0.791801 1.16882e-11 Force max component initial, final = 0.644001 8.0532e-12 Final line search alpha, max atom move = 1 8.0532e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7787 | 0.7787 | 0.7787 | 0.0 | 83.10 Neigh | 0.051294 | 0.051294 | 0.051294 | 0.0 | 5.47 Comm | 0.028179 | 0.028179 | 0.028179 | 0.0 | 3.01 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.10 Other | | 0.07775 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 30675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30675 -388.98377 -388.98377 -401.06312 -366.77378 -184.19588 -652.21971 -388.98377 0 30700 -388.99211 -388.99211 -378.19699 -505.74867 -297.19878 -331.64352 -388.99211 0 30800 -388.99429 -388.99429 0.39642206 0.58684867 0.048416388 0.55400112 -388.99429 0 30900 -388.9943 -388.9943 -2.0579464 -0.68701862 0.21349781 -5.7003184 -388.9943 0 31000 -388.9943 -388.9943 0.51800615 0.4253539 0.51663222 0.61203232 -388.9943 0 31100 -388.9943 -388.9943 0.35126411 0.22079722 0.38955953 0.44343556 -388.9943 0 31200 -388.9943 -388.9943 0.017683333 0.046905229 -0.00015856581 0.006303334 -388.9943 0 31300 -388.9943 -388.9943 0.00041818624 0.00072911754 0.00019028495 0.00033515623 -388.9943 0 31400 -388.9943 -388.9943 -8.3608086e-07 4.3031107e-05 -4.9278031e-05 3.7386811e-06 -388.9943 0 31500 -388.9943 -388.9943 1.8118192e-07 -1.4568689e-07 2.0080558e-06 -1.3188232e-06 -388.9943 0 31574 -388.9943 -388.9943 -8.5315329e-09 -1.4231455e-08 -1.2919089e-08 1.5559451e-09 -388.9943 0 Loop time of 0.923875 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983769685 -388.994300434 -388.994300434 Force two-norm initial, final = 0.953418 2.46351e-11 Force max component initial, final = 0.790489 1.72326e-11 Final line search alpha, max atom move = 1 1.72326e-11 Iterations, force evaluations = 899 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7809 | 0.7809 | 0.7809 | 0.0 | 84.52 Neigh | 0.03713 | 0.03713 | 0.03713 | 0.0 | 4.02 Comm | 0.027018 | 0.027018 | 0.027018 | 0.0 | 2.92 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.10 Other | | 0.07772 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 31574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31574 -389.00813 -389.00813 -451.54839 -380.35709 -213.68828 -760.59979 -389.00813 0 31600 -389.01972 -389.01972 -411.6833 -316.96367 -509.32101 -408.76524 -389.01972 0 31700 -389.02312 -389.02312 -5.8375594 14.139751 -27.031783 -4.6206457 -389.02312 0 31800 -389.02318 -389.02318 0.56374572 1.1380121 -0.17135151 0.72457655 -389.02318 0 31900 -389.02318 -389.02318 0.51274098 0.74590948 -0.62711245 1.4194259 -389.02318 0 32000 -389.02318 -389.02318 -0.021539491 -0.0062513066 -0.017974328 -0.040392839 -389.02318 0 32100 -389.02318 -389.02318 -0.0011879129 -0.0031219862 -0.0041012917 0.0036595394 -389.02318 0 32200 -389.02318 -389.02318 -0.009980806 -0.008761105 -0.010666097 -0.010515216 -389.02318 0 32300 -389.02318 -389.02318 1.7444307e-05 0.0016082941 -0.00090493608 -0.00065102511 -389.02318 0 32400 -389.02318 -389.02318 -2.9253504e-07 -7.3227418e-07 -2.8691034e-07 1.415794e-07 -389.02318 0 32500 -389.02318 -389.02318 -3.8491218e-09 3.8765797e-08 -6.3541551e-08 1.3228388e-08 -389.02318 0 32544 -389.02318 -389.02318 2.1328331e-09 3.4315294e-09 4.9929115e-09 -2.0259417e-09 -389.02318 0 Loop time of 1.00728 on 1 procs for 970 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008130154 -389.023179913 -389.023179913 Force two-norm initial, final = 1.08649 1.16728e-11 Force max component initial, final = 0.920912 6.0375e-12 Final line search alpha, max atom move = 1 6.0375e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82703 | 0.82703 | 0.82703 | 0.0 | 82.11 Neigh | 0.066085 | 0.066085 | 0.066085 | 0.0 | 6.56 Comm | 0.030867 | 0.030867 | 0.030867 | 0.0 | 3.06 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.09 Other | | 0.08216 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 32544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32544 -389.06673 -389.06673 -471.51478 -356.28271 -231.25118 -827.01044 -389.06673 0 32600 -389.08259 -389.08259 -196.97968 -126.1562 -347.26437 -117.51848 -389.08259 0 32700 -389.08363 -389.08363 12.947977 56.666279 -28.406714 10.584365 -389.08363 0 32800 -389.08368 -389.08368 -2.1100174 -2.9834476 -3.0364087 -0.3101958 -389.08368 0 32900 -389.08368 -389.08368 4.2985554 6.0599651 4.7206386 2.1150624 -389.08368 0 33000 -389.08368 -389.08368 0.29919638 0.49258085 0.12259492 0.28241338 -389.08368 0 33100 -389.08368 -389.08368 0.48454817 0.39784125 0.3851031 0.67070015 -389.08368 0 33200 -389.08368 -389.08368 0.3298148 0.65651459 0.58741632 -0.25448651 -389.08368 0 33300 -389.08368 -389.08368 -0.00041396563 0.16809264 -0.090091374 -0.079243163 -389.08368 0 33400 -389.08368 -389.08368 0.08108834 0.11786765 0.052816428 0.072580936 -389.08368 0 33500 -389.08368 -389.08368 0.012171732 0.067233537 -0.045548458 0.014830117 -389.08368 0 33600 -389.08368 -389.08368 -0.036335842 -0.029513978 -0.037858168 -0.04163538 -389.08368 0 33700 -389.08368 -389.08368 -0.00042413574 -0.0013381436 0.00079395951 -0.00072822309 -389.08368 0 33800 -389.08368 -389.08368 1.5400508e-06 1.6209309e-06 1.6247275e-06 1.374494e-06 -389.08368 0 33900 -389.08368 -389.08368 -1.1266163e-09 -8.0545559e-08 7.098824e-08 6.1774704e-09 -389.08368 0 33968 -389.08368 -389.08368 2.321254e-08 2.2259475e-08 1.5218138e-08 3.2160006e-08 -389.08368 0 Loop time of 1.44071 on 1 procs for 1424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066728594 -389.083679202 -389.083679202 Force two-norm initial, final = 1.15393 5.07779e-11 Force max component initial, final = 1.0001 3.88959e-11 Final line search alpha, max atom move = 1 3.88959e-11 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 84.81 Neigh | 0.049238 | 0.049238 | 0.049238 | 0.0 | 3.42 Comm | 0.04257 | 0.04257 | 0.04257 | 0.0 | 2.95 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.02 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.10 Other | | 0.1253 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 101 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 : 33968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33968 -389.1563 -389.1563 -451.46269 -298.41772 -228.81014 -827.16021 -389.1563 0 34000 -389.16957 -389.16957 -74.481982 9.1355182 -163.44002 -69.141446 -389.16957 0 34100 -389.17126 -389.17126 7.6430815 -1.716402 13.207637 11.43801 -389.17126 0 34200 -389.17128 -389.17128 -0.79108929 -1.9994874 0.51851367 -0.89229415 -389.17128 0 34300 -389.17128 -389.17128 -0.73415548 -0.40487427 -0.40991479 -1.3876774 -389.17128 0 34400 -389.17128 -389.17128 -0.058499008 -0.64016947 0.69427022 -0.22959778 -389.17128 0 34500 -389.17128 -389.17128 -0.081040352 -0.057040132 -0.044618773 -0.14146215 -389.17128 0 34600 -389.17128 -389.17128 -0.020337105 -0.023367063 -0.019788117 -0.017856134 -389.17128 0 34700 -389.17128 -389.17128 0.0030279951 0.0020896652 0.0026864987 0.0043078214 -389.17128 0 34800 -389.17128 -389.17128 -8.6853126e-06 -9.0711182e-06 -9.5204537e-06 -7.4643659e-06 -389.17128 0 34900 -389.17128 -389.17128 7.4408208e-08 5.3154921e-08 7.6945395e-08 9.3124307e-08 -389.17128 0 34993 -389.17128 -389.17128 1.1487341e-08 1.2709293e-08 1.1142006e-08 1.0610723e-08 -389.17128 0 Loop time of 1.02723 on 1 procs for 1025 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156296109 -389.171281596 -389.171281596 Force two-norm initial, final = 1.1294 2.86587e-11 Force max component initial, final = 0.999043 1.53307e-11 Final line search alpha, max atom move = 1 1.53307e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86491 | 0.86491 | 0.86491 | 0.0 | 84.20 Neigh | 0.042953 | 0.042953 | 0.042953 | 0.0 | 4.18 Comm | 0.03043 | 0.03043 | 0.03043 | 0.0 | 2.96 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.09 Other | | 0.08777 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 34993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34993 -389.26305 -389.26305 -400.57404 -228.25943 -207.25309 -766.20959 -389.26305 0 35000 -389.26923 -389.26923 -38.827518 -29.151545 -25.18533 -62.145678 -389.26923 0 35100 -389.27407 -389.27407 -9.4723261 -17.15804 -2.4873698 -8.7715688 -389.27407 0 35200 -389.27412 -389.27412 -3.0873483 0.86876597 -5.8265987 -4.3042122 -389.27412 0 35300 -389.27412 -389.27412 -1.3230673 -2.4687685 -0.24852921 -1.2519042 -389.27412 0 35400 -389.27412 -389.27412 0.23330671 0.29059746 0.16525154 0.24407113 -389.27412 0 35500 -389.27412 -389.27412 0.031890511 0.016393596 0.033299204 0.045978732 -389.27412 0 35600 -389.27412 -389.27412 6.5244765e-05 0.00043038595 -0.0008822235 0.00064757184 -389.27412 0 35700 -389.27412 -389.27412 1.1218697e-06 1.3783771e-06 9.1734531e-07 1.0698865e-06 -389.27412 0 35736 -389.27412 -389.27412 8.4255784e-09 6.2585905e-08 1.6603424e-07 -2.0334341e-07 -389.27412 0 Loop time of 0.759284 on 1 procs for 743 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 = -389.263045446 -389.274123905 -389.274123905 Force two-norm initial, final = 1.02739 6.63299e-10 Force max component initial, final = 0.924445 2.45394e-10 Final line search alpha, max atom move = 1 2.45394e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63884 | 0.63884 | 0.63884 | 0.0 | 84.14 Neigh | 0.034198 | 0.034198 | 0.034198 | 0.0 | 4.50 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 2.93 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.06309 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 35736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35736 -389.37147 -389.37147 -336.68645 -168.43592 -173.75656 -667.86687 -389.37147 0 35800 -389.37839 -389.37839 24.196682 56.330169 -3.1481375 19.408014 -389.37839 0 35900 -389.37874 -389.37874 23.493164 23.92637 24.022577 22.530544 -389.37874 0 36000 -389.37875 -389.37875 -0.57948326 -0.23021205 -0.50784854 -1.0003892 -389.37875 0 36100 -389.37875 -389.37875 -0.12318162 -0.21866191 -0.06516071 -0.085722236 -389.37875 0 36200 -389.37875 -389.37875 0.29715724 0.25551617 0.34786598 0.28808958 -389.37875 0 36300 -389.37875 -389.37875 0.00017337528 -0.0025130602 0.017761539 -0.014728353 -389.37875 0 36400 -389.37875 -389.37875 0.0010303885 0.0022543446 -0.00071309612 0.0015499169 -389.37875 0 36500 -389.37875 -389.37875 -1.9943118e-05 -2.7797427e-05 -2.5119557e-05 -6.9123704e-06 -389.37875 0 36600 -389.37875 -389.37875 -5.0619382e-08 -2.2482303e-08 -9.2379971e-08 -3.6995871e-08 -389.37875 0 36647 -389.37875 -389.37875 -4.3715429e-09 -5.0085766e-09 -3.0806294e-09 -5.0254228e-09 -389.37875 0 Loop time of 0.977171 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371466098 -389.378746572 -389.378746572 Force two-norm initial, final = 0.883424 9.97563e-12 Force max component initial, final = 0.805133 6.05972e-12 Final line search alpha, max atom move = 1 6.05972e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82559 | 0.82559 | 0.82559 | 0.0 | 84.49 Neigh | 0.036874 | 0.036874 | 0.036874 | 0.0 | 3.77 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 2.94 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.10 Other | | 0.08483 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 36647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36647 -389.4695 -389.4695 -273.6664 -131.62078 -135.29257 -554.08587 -389.4695 0 36700 -389.47351 -389.47351 -50.356723 -37.6754 -44.522104 -68.872666 -389.47351 0 36800 -389.47386 -389.47386 5.4584133 7.2422972 12.308483 -3.17554 -389.47386 0 36900 -389.47388 -389.47388 0.78340386 0.99951409 0.22517557 1.1255219 -389.47388 0 37000 -389.47388 -389.47388 0.047695355 -0.13371681 -0.10602509 0.38282797 -389.47388 0 37100 -389.47388 -389.47388 -0.020509819 -0.046675578 0.0075867799 -0.02244066 -389.47388 0 37200 -389.47388 -389.47388 7.7731382e-06 6.4374675e-07 8.345761e-06 1.4329907e-05 -389.47388 0 37300 -389.47388 -389.47388 1.6346293e-07 3.2458063e-07 8.1390871e-08 8.4417285e-08 -389.47388 0 37400 -389.47388 -389.47388 -4.2981353e-10 -2.394662e-08 -5.0152211e-09 2.7672401e-08 -389.47388 0 37474 -389.47388 -389.47388 3.8290973e-09 3.3432207e-09 4.3729624e-09 3.7711087e-09 -389.47388 0 Loop time of 0.882394 on 1 procs for 827 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469502673 -389.473879027 -389.473879027 Force two-norm initial, final = 0.726827 8.52484e-12 Force max component initial, final = 0.667565 5.26617e-12 Final line search alpha, max atom move = 1 5.26617e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71519 | 0.71519 | 0.71519 | 0.0 | 81.05 Neigh | 0.065414 | 0.065414 | 0.065414 | 0.0 | 7.41 Comm | 0.027822 | 0.027822 | 0.027822 | 0.0 | 3.15 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.07303 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 142 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 : 37474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37474 -389.54938 -389.54938 -216.57826 -118.18895 -96.172812 -435.37302 -389.54938 0 37500 -389.55147 -389.55147 -58.175553 36.782637 -117.16092 -94.148377 -389.55147 0 37600 -389.55173 -389.55173 6.4253063 6.3337082 6.5396133 6.4025973 -389.55173 0 37700 -389.55176 -389.55176 0.2512432 1.4214964 0.17935839 -0.84712521 -389.55176 0 37800 -389.55176 -389.55176 -0.13532539 0.54118504 0.62024584 -1.5674071 -389.55176 0 37900 -389.55176 -389.55176 0.031359238 0.034916125 0.029384335 0.029777252 -389.55176 0 38000 -389.55176 -389.55176 0.00013097409 -0.0049727938 0.015315125 -0.0099494085 -389.55176 0 38100 -389.55176 -389.55176 2.7031785e-05 2.9913367e-05 2.7180249e-05 2.400174e-05 -389.55176 0 38102 -389.55176 -389.55176 -4.1088765e-06 -1.0012665e-07 -4.3575338e-06 -7.868969e-06 -389.55176 0 Loop time of 0.648088 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.549379018 -389.551756365 -389.551756365 Force two-norm initial, final = 0.571132 4.0439e-08 Force max component initial, final = 0.524311 9.47798e-09 Final line search alpha, max atom move = 1 9.47798e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52781 | 0.52781 | 0.52781 | 0.0 | 81.44 Neigh | 0.04794 | 0.04794 | 0.04794 | 0.0 | 7.40 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 3.08 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.0516 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 38102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38102 -389.60676 -389.60676 -156.21511 -103.97928 -57.62213 -307.04392 -389.60676 0 38200 -389.60782 -389.60782 20.501329 19.607771 22.882082 19.014135 -389.60782 0 38300 -389.60783 -389.60783 -0.32118263 0.09144365 -1.4661429 0.41115136 -389.60783 0 38400 -389.60783 -389.60783 -0.20213028 -0.19202976 -0.1517247 -0.26263637 -389.60783 0 38500 -389.60783 -389.60783 -0.074556788 -0.0384056 -0.096930567 -0.088334196 -389.60783 0 38600 -389.60783 -389.60783 -0.0036543839 -0.0041568251 -0.0034139046 -0.0033924219 -389.60783 0 38700 -389.60783 -389.60783 -0.00012472724 -1.648127e-05 -0.00014754545 -0.00021015498 -389.60783 0 38800 -389.60783 -389.60783 -2.5916892e-06 -2.0449711e-06 -3.3239146e-06 -2.4061818e-06 -389.60783 0 38900 -389.60783 -389.60783 1.5031489e-08 -9.5976115e-09 2.9354922e-08 2.5337157e-08 -389.60783 0 38904 -389.60783 -389.60783 2.2437166e-09 6.574414e-09 9.8949986e-10 -8.3276412e-10 -389.60783 0 Loop time of 0.7924 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 = -389.606762472 -389.60782988 -389.60782988 Force two-norm initial, final = 0.406494 1.07653e-11 Force max component initial, final = 0.369651 7.91299e-12 Final line search alpha, max atom move = 1 7.91299e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67868 | 0.67868 | 0.67868 | 0.0 | 85.65 Neigh | 0.022551 | 0.022551 | 0.022551 | 0.0 | 2.85 Comm | 0.02296 | 0.02296 | 0.02296 | 0.0 | 2.90 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.06733 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19568 ave 19568 max 19568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19568 Ave neighs/atom = 168.69 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 : 38904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38904 -389.63995 -389.63995 -91.108319 -75.245759 -21.470221 -176.60898 -389.63995 0 39000 -389.64028 -389.64028 -0.092058414 0.031070769 -0.20219865 -0.10504736 -389.64028 0 39100 -389.64028 -389.64028 0.054789064 0.14768418 0.1781192 -0.16143619 -389.64028 0 39200 -389.64028 -389.64028 0.20323518 0.0062735578 0.31115507 0.29227691 -389.64028 0 39300 -389.64028 -389.64028 0.00017553169 0.0050102119 -0.00044404931 -0.0040395675 -389.64028 0 39400 -389.64028 -389.64028 0.00026235178 0.0003470376 1.303042e-05 0.00042698733 -389.64028 0 39500 -389.64028 -389.64028 -4.7650949e-06 -7.5606484e-07 -1.646639e-05 2.9271696e-06 -389.64028 0 39600 -389.64028 -389.64028 -1.2482636e-06 -1.4905448e-06 -6.8773235e-07 -1.5665137e-06 -389.64028 0 39690 -389.64028 -389.64028 1.2308369e-08 1.3914597e-08 1.3314912e-08 9.6955963e-09 -389.64028 0 Loop time of 0.778268 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.639954637 -389.640282348 -389.640282348 Force two-norm initial, final = 0.237801 3.15383e-11 Force max component initial, final = 0.212575 1.67465e-11 Final line search alpha, max atom move = 1 1.67465e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.673 | 0.673 | 0.673 | 0.0 | 86.47 Neigh | 0.015892 | 0.015892 | 0.015892 | 0.0 | 2.04 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 2.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.10 Other | | 0.0664 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 39690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39690 -389.6498 -389.6498 -27.186403 -39.362314 10.176719 -52.373615 -389.6498 0 39700 -389.64982 -389.64982 -17.616392 -0.13432675 -39.129859 -13.58499 -389.64982 0 39800 -389.64982 -389.64982 0.048922025 0.30380269 -0.71979117 0.56275455 -389.64982 0 39900 -389.64982 -389.64982 -0.0056266439 0.05281241 -0.11955261 0.049860263 -389.64982 0 40000 -389.64982 -389.64982 -0.005071779 -0.0038708658 0.0083219371 -0.019666408 -389.64982 0 40100 -389.64982 -389.64982 1.7644804e-06 5.061233e-05 -4.8307012e-05 2.988123e-06 -389.64982 0 40200 -389.64982 -389.64982 -4.7014558e-09 -7.8171229e-09 -1.7610499e-10 -6.1111396e-09 -389.64982 0 40225 -389.64982 -389.64982 1.2781878e-09 1.3471798e-09 4.9342637e-10 1.9939573e-09 -389.64982 0 Loop time of 0.535902 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649796278 -389.649824714 -389.649824714 Force two-norm initial, final = 0.0810631 3.9887e-12 Force max component initial, final = 0.063032 2.39978e-12 Final line search alpha, max atom move = 1 2.39978e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46989 | 0.46989 | 0.46989 | 0.0 | 87.68 Neigh | 0.0032818 | 0.0032818 | 0.0032818 | 0.0 | 0.61 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 2.86 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.04678 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 40225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40225 -389.64639 -389.64639 9.9216381 4.1436267 6.5174396 19.103848 -389.64639 0 40300 -389.6464 -389.6464 -0.030400614 0.88169038 -0.14120182 -0.8316904 -389.6464 0 40400 -389.6464 -389.6464 -0.026570716 -0.045524049 -0.05638266 0.022194561 -389.6464 0 40500 -389.6464 -389.6464 0.015754797 0.013656284 0.10601817 -0.072410065 -389.6464 0 40600 -389.6464 -389.6464 4.5590192e-05 -0.00097358192 0.0025572039 -0.0014468514 -389.6464 0 40700 -389.6464 -389.6464 2.2294324e-05 4.8597111e-05 5.3683953e-06 1.2917466e-05 -389.6464 0 40800 -389.6464 -389.6464 8.9521666e-08 1.101153e-07 8.0858027e-08 7.7591672e-08 -389.6464 0 40900 -389.6464 -389.6464 8.454162e-10 -1.2928344e-08 -2.8116636e-08 4.3581228e-08 -389.6464 0 40990 -389.6464 -389.6464 -6.0705574e-10 -2.4611808e-09 -9.2282533e-10 1.5628389e-09 -389.6464 0 Loop time of 0.739425 on 1 procs for 765 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 = -389.646391826 -389.64639537 -389.64639537 Force two-norm initial, final = 0.0253191 4.72805e-12 Force max component initial, final = 0.0229908 2.962e-12 Final line search alpha, max atom move = 1 2.962e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65135 | 0.65135 | 0.65135 | 0.0 | 88.09 Neigh | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.22 Comm | 0.0206 | 0.0206 | 0.0206 | 0.0 | 2.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.10 Other | | 0.06501 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 40990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40990 -389.63526 -389.63526 32.446779 -1.049471 35.783592 62.606215 -389.63526 0 41000 -389.63528 -389.63528 22.448325 6.5559746 23.105668 37.683333 -389.63528 0 41100 -389.6353 -389.6353 -1.2517298 -0.35251652 -2.0608337 -1.3418392 -389.6353 0 41200 -389.6353 -389.6353 -0.18339762 -0.03424776 -0.19012504 -0.32582007 -389.6353 0 41300 -389.6353 -389.6353 -0.34397638 -0.48440357 -0.010021417 -0.53750415 -389.6353 0 41400 -389.6353 -389.6353 -0.0019650109 -0.0043880373 -0.0010438779 -0.00046311746 -389.6353 0 41500 -389.6353 -389.6353 -4.7711987e-07 6.4233168e-07 2.9460368e-06 -5.019728e-06 -389.6353 0 41600 -389.6353 -389.6353 -8.5663471e-09 1.1045891e-08 -2.1574131e-07 1.7899638e-07 -389.6353 0 41700 -389.6353 -389.6353 -7.989913e-09 -1.0014906e-08 2.1995737e-09 -1.6154407e-08 -389.6353 0 41786 -389.6353 -389.6353 2.1356766e-10 7.4325818e-10 -9.195338e-10 8.1697859e-10 -389.6353 0 Loop time of 0.794109 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.635259267 -389.635297776 -389.635297776 Force two-norm initial, final = 0.0883655 3.89641e-12 Force max component initial, final = 0.0753454 1.10667e-12 Final line search alpha, max atom move = 1 1.10667e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6908 | 0.6908 | 0.6908 | 0.0 | 86.99 Neigh | 0.01008 | 0.01008 | 0.01008 | 0.0 | 1.27 Comm | 0.022256 | 0.022256 | 0.022256 | 0.0 | 2.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.10 Other | | 0.07001 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 41786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41786 -389.60836 -389.60836 83.162703 34.088782 54.267616 161.13171 -389.60836 0 41800 -389.60853 -389.60853 1.9053495 -3.5539188 -2.8804414 12.150409 -389.60853 0 41900 -389.6086 -389.6086 0.75734395 1.0423432 0.82334213 0.40634652 -389.6086 0 42000 -389.6086 -389.6086 0.00664387 0.033934555 0.022228392 -0.036231337 -389.6086 0 42100 -389.6086 -389.6086 0.0022802521 0.027038193 0.0098013831 -0.02999882 -389.6086 0 42200 -389.6086 -389.6086 -0.0094908731 -0.011971019 -0.0084601634 -0.0080414366 -389.6086 0 42300 -389.6086 -389.6086 1.0240741e-07 7.2893833e-07 4.008047e-07 -8.2252079e-07 -389.6086 0 42400 -389.6086 -389.6086 1.0391012e-06 1.1258541e-06 9.5926775e-07 1.0321816e-06 -389.6086 0 42500 -389.6086 -389.6086 -1.9044947e-09 -2.6555626e-09 -2.2150442e-09 -8.4287738e-10 -389.6086 0 42567 -389.6086 -389.6086 -4.9308737e-10 -4.779029e-10 -6.8959308e-10 -3.1176613e-10 -389.6086 0 Loop time of 0.768504 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.608355971 -389.60859678 -389.60859678 Force two-norm initial, final = 0.212535 1.47836e-12 Force max component initial, final = 0.193927 8.30057e-13 Final line search alpha, max atom move = 1 8.30057e-13 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66323 | 0.66323 | 0.66323 | 0.0 | 86.30 Neigh | 0.015901 | 0.015901 | 0.015901 | 0.0 | 2.07 Comm | 0.022122 | 0.022122 | 0.022122 | 0.0 | 2.88 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.10 Other | | 0.06634 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 42567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42567 -389.57105 -389.57105 123.83857 63.89927 65.172157 242.44429 -389.57105 0 42600 -389.57153 -389.57153 -5.1545677 -4.9922629 -3.6178395 -6.8536008 -389.57153 0 42700 -389.57158 -389.57158 -0.072025509 0.21703646 -0.39882763 -0.034285363 -389.57158 0 42800 -389.57158 -389.57158 -0.027991038 -0.14189277 -0.030634244 0.088553903 -389.57158 0 42860 -389.57158 -389.57158 -0.0136129 -0.006586786 -0.020140025 -0.014111887 -389.57158 0 Loop time of 0.328738 on 1 procs for 293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571046035 -389.57157853 -389.57157853 Force two-norm initial, final = 0.316998 3.28919e-05 Force max component initial, final = 0.291821 2.42476e-05 Final line search alpha, max atom move = 1 2.42476e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26525 | 0.26525 | 0.26525 | 0.0 | 80.69 Neigh | 0.024877 | 0.024877 | 0.024877 | 0.0 | 7.57 Comm | 0.010473 | 0.010473 | 0.010473 | 0.0 | 3.19 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.10 Other | | 0.02778 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 42860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42860 -389.52892 -389.52892 152.03931 84.88715 68.019551 303.21124 -389.52892 0 42900 -389.52968 -389.52968 23.078578 25.622835 24.945526 18.667374 -389.52968 0 43000 -389.52974 -389.52974 -0.98877201 0.23319782 -2.0905771 -1.1089367 -389.52974 0 43100 -389.52974 -389.52974 -0.070721576 -0.2185031 -0.43027583 0.4366142 -389.52974 0 43200 -389.52974 -389.52974 -0.041086642 -0.022675302 -0.0046218595 -0.095962764 -389.52974 0 43300 -389.52974 -389.52974 0.000163714 0.0011292076 0.00090632179 -0.0015443874 -389.52974 0 43400 -389.52974 -389.52974 3.2186898e-05 1.1375248e-05 4.5048517e-05 4.0136929e-05 -389.52974 0 43500 -389.52974 -389.52974 -1.1365979e-07 -1.1348569e-07 -1.1109548e-07 -1.1639821e-07 -389.52974 0 43562 -389.52974 -389.52974 2.340653e-09 1.9816863e-09 2.0365088e-09 3.0037639e-09 -389.52974 0 Loop time of 0.725632 on 1 procs for 702 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 = -389.528924271 -389.529742185 -389.529742185 Force two-norm initial, final = 0.393548 9.13883e-12 Force max component initial, final = 0.365026 3.61573e-12 Final line search alpha, max atom move = 1 3.61573e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6151 | 0.6151 | 0.6151 | 0.0 | 84.77 Neigh | 0.024658 | 0.024658 | 0.024658 | 0.0 | 3.40 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 2.97 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.06343 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 43562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43562 -389.48711 -389.48711 165.08903 92.940091 62.834525 339.49248 -389.48711 0 43600 -389.48795 -389.48795 -43.753966 -8.7813176 -14.648891 -107.83169 -389.48795 0 43700 -389.4881 -389.4881 1.9287312 20.85947 -14.143186 -0.93009065 -389.4881 0 43800 -389.48811 -389.48811 0.09393127 0.041332437 0.1815763 0.058885069 -389.48811 0 43900 -389.48811 -389.48811 0.18182687 0.18717029 0.16338982 0.19492049 -389.48811 0 44000 -389.48811 -389.48811 -0.00084496431 -0.0019822281 -5.8967344e-05 -0.00049369748 -389.48811 0 44100 -389.48811 -389.48811 -0.00028890514 -0.00025764935 -0.00029671089 -0.00031235518 -389.48811 0 44200 -389.48811 -389.48811 -1.1534784e-07 -7.5278661e-07 -5.1344956e-07 9.2019265e-07 -389.48811 0 44282 -389.48811 -389.48811 2.3842069e-08 2.732053e-08 1.8258356e-08 2.594732e-08 -389.48811 0 Loop time of 0.765751 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487105662 -389.488107499 -389.488107499 Force two-norm initial, final = 0.436133 5.3063e-11 Force max component initial, final = 0.408792 3.29047e-11 Final line search alpha, max atom move = 1 3.29047e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62906 | 0.62906 | 0.62906 | 0.0 | 82.15 Neigh | 0.048838 | 0.048838 | 0.048838 | 0.0 | 6.38 Comm | 0.023224 | 0.023224 | 0.023224 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.06374 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 97 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 : 44282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44282 -389.44963 -389.44963 162.99141 86.932134 52.485213 349.55689 -389.44963 0 44300 -389.45035 -389.45035 -4.1145001 -10.355682 9.2082213 -11.196039 -389.45035 0 44400 -389.45065 -389.45065 3.6601959 3.4142391 4.1071074 3.4592411 -389.45065 0 44500 -389.45065 -389.45065 -0.16297399 -0.4602319 0.116099 -0.14478907 -389.45065 0 44600 -389.45065 -389.45065 -0.014518919 -0.010853933 -0.014230187 -0.018472637 -389.45065 0 44700 -389.45065 -389.45065 -0.00048542025 0.001356534 -0.00099317992 -0.0018196149 -389.45065 0 44738 -389.45065 -389.45065 -0.00012396402 -0.00025786046 -5.2116228e-05 -6.1915361e-05 -389.45065 0 Loop time of 0.483722 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449627625 -389.450650518 -389.450650518 Force two-norm initial, final = 0.443285 3.27654e-07 Force max component initial, final = 0.421014 3.10643e-07 Final line search alpha, max atom move = 1 3.10643e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40094 | 0.40094 | 0.40094 | 0.0 | 82.89 Neigh | 0.026973 | 0.026973 | 0.026973 | 0.0 | 5.58 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 3.01 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.09 Other | | 0.04069 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 44738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44738 -389.41923 -389.41923 151.09776 71.702203 42.716999 338.87408 -389.41923 0 44800 -389.42006 -389.42006 -5.1662331 1.4911361 -6.0181249 -10.97171 -389.42006 0 44900 -389.42013 -389.42013 -0.068322385 -0.39493404 0.027803655 0.16216323 -389.42013 0 45000 -389.42013 -389.42013 -0.47645272 -0.44768205 -0.58573353 -0.39594259 -389.42013 0 45100 -389.42013 -389.42013 -0.00022241605 -0.00020491965 -0.00023470375 -0.00022762476 -389.42013 0 45200 -389.42013 -389.42013 -4.6858487e-09 1.5034488e-07 -7.9480976e-08 -8.4921453e-08 -389.42013 0 45300 -389.42013 -389.42013 6.8873875e-09 4.4264169e-11 2.2108484e-08 -1.4905856e-09 -389.42013 0 45328 -389.42013 -389.42013 8.7597284e-10 1.7309891e-09 1.538118e-10 7.4311759e-10 -389.42013 0 Loop time of 0.627369 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 = -389.419225247 -389.420126749 -389.420126749 Force two-norm initial, final = 0.424194 2.94357e-12 Force max component initial, final = 0.408251 2.08584e-12 Final line search alpha, max atom move = 1 2.08584e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51618 | 0.51618 | 0.51618 | 0.0 | 82.28 Neigh | 0.039096 | 0.039096 | 0.039096 | 0.0 | 6.23 Comm | 0.018956 | 0.018956 | 0.018956 | 0.0 | 3.02 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.05243 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 45328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45328 -389.39747 -389.39747 132.56807 50.276447 35.744603 311.68315 -389.39747 0 45400 -389.39814 -389.39814 1.0704232 -0.60842458 0.71773235 3.1019617 -389.39814 0 45500 -389.39816 -389.39816 -0.5824062 -0.60582126 -0.58185604 -0.55954132 -389.39816 0 45600 -389.39816 -389.39816 -0.12320251 -0.16062413 -0.085716432 -0.12326697 -389.39816 0 45700 -389.39816 -389.39816 -0.008361666 -0.0086484585 -0.0083710464 -0.0080654932 -389.39816 0 45800 -389.39816 -389.39816 -5.0269434e-06 -5.2221951e-06 -5.5740253e-06 -4.2846098e-06 -389.39816 0 Loop time of 0.480273 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 = -389.397466287 -389.398157077 -389.398157077 Force two-norm initial, final = 0.385393 1.25484e-08 Force max component initial, final = 0.375585 6.71935e-09 Final line search alpha, max atom move = 1 6.71935e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39659 | 0.39659 | 0.39659 | 0.0 | 82.58 Neigh | 0.029387 | 0.029387 | 0.029387 | 0.0 | 6.12 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 3.03 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.09 Other | | 0.03919 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 45800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45800 -389.38488 -389.38488 108.65099 24.103038 31.063435 270.78648 -389.38488 0 45900 -389.38533 -389.38533 -4.5582605 -5.0641034 -3.6953266 -4.9153515 -389.38533 0 46000 -389.38534 -389.38534 -0.47214031 -0.41742492 -0.19854614 -0.80044988 -389.38534 0 46100 -389.38534 -389.38534 -0.22371834 -0.3489332 -0.23758905 -0.084632773 -389.38534 0 46200 -389.38534 -389.38534 -0.0021543456 -0.12206829 0.03026059 0.085344666 -389.38534 0 46300 -389.38534 -389.38534 -0.0012662614 -0.0076720182 0.0021606595 0.0017125746 -389.38534 0 46400 -389.38534 -389.38534 -2.8312257e-06 -1.815659e-05 7.9449225e-05 -6.9786312e-05 -389.38534 0 46463 -389.38534 -389.38534 1.3931762e-05 1.5750575e-05 1.2465647e-05 1.3579064e-05 -389.38534 0 Loop time of 0.636326 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384880833 -389.385338598 -389.385338598 Force two-norm initial, final = 0.331355 2.96024e-08 Force max component initial, final = 0.326375 1.8988e-08 Final line search alpha, max atom move = 1 1.8988e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55047 | 0.55047 | 0.55047 | 0.0 | 86.51 Neigh | 0.01373 | 0.01373 | 0.01373 | 0.0 | 2.16 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 2.83 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.05335 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 46463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46463 -389.38115 -389.38115 81.241725 -4.4903985 27.930732 220.28484 -389.38115 0 46500 -389.38137 -389.38137 6.1873673 10.524722 0.37249809 7.6648821 -389.38137 0 46600 -389.38142 -389.38142 -1.7957995 -1.5661254 -1.1685481 -2.652725 -389.38142 0 46700 -389.38142 -389.38142 -0.28593575 -0.55668745 -0.57149663 0.27037684 -389.38142 0 46800 -389.38142 -389.38142 -0.021033004 -0.21777343 0.16483523 -0.010160815 -389.38142 0 46900 -389.38142 -389.38142 0.024447065 0.0063753612 0.034333056 0.032632778 -389.38142 0 47000 -389.38142 -389.38142 -0.00014398912 -0.00012772985 -0.00011665448 -0.00018758303 -389.38142 0 47024 -389.38142 -389.38142 2.2972111e-05 1.4639009e-05 2.6435693e-05 2.784163e-05 -389.38142 0 Loop time of 0.564927 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381148728 -389.381417588 -389.381417588 Force two-norm initial, final = 0.268997 7.52449e-08 Force max component initial, final = 0.265554 3.35586e-08 Final line search alpha, max atom move = 1 3.35586e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47901 | 0.47901 | 0.47901 | 0.0 | 84.79 Neigh | 0.020128 | 0.020128 | 0.020128 | 0.0 | 3.56 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.99 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.04822 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 47024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47024 -389.38529 -389.38529 52.605385 -32.647614 25.21051 165.25326 -389.38529 0 47100 -389.38544 -389.38544 -2.6453874 -0.83638933 -3.024289 -4.075484 -389.38544 0 47200 -389.38544 -389.38544 -0.95409095 -0.69569455 -0.36941091 -1.7971674 -389.38544 0 47300 -389.38544 -389.38544 -1.9394448 -2.0824966 -1.0540387 -2.6817992 -389.38544 0 47400 -389.38545 -389.38545 -0.13871759 0.21664553 -0.74767479 0.11487648 -389.38545 0 47500 -389.38545 -389.38545 -1.3554279 -1.5203142 -1.091662 -1.4543076 -389.38545 0 47600 -389.38545 -389.38545 -0.097660202 0.062382641 0.089379094 -0.44474234 -389.38545 0 47700 -389.38545 -389.38545 -0.096509887 0.02462399 -0.13891074 -0.17524291 -389.38545 0 47800 -389.38545 -389.38545 0.0019125083 0.0032582178 0.0024759847 3.3224415e-06 -389.38545 0 47900 -389.38545 -389.38545 5.2480578e-05 0.00036662982 -8.3961191e-05 -0.00012522689 -389.38545 0 48000 -389.38545 -389.38545 4.554075e-05 4.6803119e-05 4.5003124e-05 4.4816006e-05 -389.38545 0 48100 -389.38545 -389.38545 1.0720227e-07 2.2920911e-07 1.896168e-07 -9.7219088e-08 -389.38545 0 48200 -389.38545 -389.38545 -5.2022844e-09 -6.9248284e-10 3.0630437e-09 -1.7977414e-08 -389.38545 0 48240 -389.38545 -389.38545 1.2892401e-09 6.8205416e-10 1.5791978e-09 1.6064684e-09 -389.38545 0 Loop time of 1.19917 on 1 procs for 1216 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385286122 -389.385445937 -389.385445937 Force two-norm initial, final = 0.207428 6.61973e-12 Force max component initial, final = 0.19924 1.93663e-12 Final line search alpha, max atom move = 1 1.93663e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 86.97 Neigh | 0.017945 | 0.017945 | 0.017945 | 0.0 | 1.50 Comm | 0.033222 | 0.033222 | 0.033222 | 0.0 | 2.77 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.10 Other | | 0.1036 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 48240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48240 -389.39574 -389.39574 25.251713 -57.315667 22.293996 110.77681 -389.39574 0 48300 -389.39586 -389.39586 2.6813786 -1.328022 -4.3384058 13.710564 -389.39586 0 48400 -389.39586 -389.39586 -0.17625639 0.012063914 -0.045251812 -0.49558126 -389.39586 0 48500 -389.39586 -389.39586 0.009674276 0.037137772 0.018668208 -0.026783152 -389.39586 0 48566 -389.39586 -389.39586 -0.001787066 -0.0005781098 -0.0018700253 -0.0029130629 -389.39586 0 Loop time of 0.341445 on 1 procs for 326 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 = -389.39573919 -389.395862727 -389.395862727 Force two-norm initial, final = 0.156995 8.94791e-06 Force max component initial, final = 0.133571 3.5121e-06 Final line search alpha, max atom move = 1 3.5121e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29194 | 0.29194 | 0.29194 | 0.0 | 85.50 Neigh | 0.0087211 | 0.0087211 | 0.0087211 | 0.0 | 2.55 Comm | 0.010026 | 0.010026 | 0.010026 | 0.0 | 2.94 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.09 Other | | 0.03035 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 48566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48566 -389.41036 -389.41036 2.2466173 -74.825063 20.015344 61.54957 -389.41036 0 48600 -389.41048 -389.41048 -0.51221066 -3.9542906 2.2580291 0.1596295 -389.41048 0 48700 -389.41048 -389.41048 0.55273989 1.0909468 0.26618976 0.30108308 -389.41048 0 48800 -389.41048 -389.41048 0.18255595 0.17530891 0.13617821 0.23618072 -389.41048 0 48900 -389.41048 -389.41048 -0.033455152 -0.011995714 -0.034360771 -0.054008973 -389.41048 0 49000 -389.41048 -389.41048 0.0040643994 0.0033859477 0.0047156247 0.0040916258 -389.41048 0 49100 -389.41048 -389.41048 -3.8333494e-07 2.5669576e-06 -1.8003677e-06 -1.9165947e-06 -389.41048 0 49151 -389.41048 -389.41048 1.5367003e-08 1.6852611e-08 1.515222e-08 1.4096179e-08 -389.41048 0 Loop time of 0.569336 on 1 procs for 585 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410359325 -389.410482153 -389.410482153 Force two-norm initial, final = 0.126033 5.34849e-11 Force max component initial, final = 0.0902251 2.03238e-11 Final line search alpha, max atom move = 1 2.03238e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49687 | 0.49687 | 0.49687 | 0.0 | 87.27 Neigh | 0.0064566 | 0.0064566 | 0.0064566 | 0.0 | 1.13 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 2.80 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.04937 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 49151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49151 -389.42631 -389.42631 -13.45484 -82.487933 20.555155 21.568257 -389.42631 0 49200 -389.42643 -389.42643 1.0095052 2.1106609 1.0098856 -0.09203088 -389.42643 0 49300 -389.42643 -389.42643 0.00053052639 -0.0059281283 -0.0014373817 0.0089570892 -389.42643 0 49400 -389.42643 -389.42643 0.00025007846 4.2680992e-05 0.00019903524 0.00050851914 -389.42643 0 49500 -389.42643 -389.42643 4.0446444e-07 6.3123732e-06 -1.8360508e-06 -3.262929e-06 -389.42643 0 49597 -389.42643 -389.42643 4.5217297e-09 -5.0290768e-09 5.9090768e-09 1.2685189e-08 -389.42643 0 Loop time of 0.438663 on 1 procs for 446 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 = -389.426311503 -389.426427507 -389.426427507 Force two-norm initial, final = 0.112988 2.01206e-11 Force max component initial, final = 0.0994652 1.52949e-11 Final line search alpha, max atom move = 1 1.52949e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38194 | 0.38194 | 0.38194 | 0.0 | 87.07 Neigh | 0.005728 | 0.005728 | 0.005728 | 0.0 | 1.31 Comm | 0.012419 | 0.012419 | 0.012419 | 0.0 | 2.83 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.10 Other | | 0.03805 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49597 -389.44009 -389.44009 -19.116552 -78.322384 25.019266 -4.0465368 -389.44009 0 49600 -389.44011 -389.44011 24.103661 79.646047 -20.862409 13.527345 -389.44011 0 49700 -389.44018 -389.44018 0.001538446 0.093076893 -0.053286669 -0.035174886 -389.44018 0 49800 -389.44018 -389.44018 -0.00024168199 -0.0029784251 0.0019042363 0.00034914282 -389.44018 0 49900 -389.44018 -389.44018 -0.0045071831 -0.0037862663 -0.0047588355 -0.0049764475 -389.44018 0 50000 -389.44018 -389.44018 -7.6078879e-06 -8.811532e-06 -5.9477754e-06 -8.0643563e-06 -389.44018 0 50100 -389.44018 -389.44018 1.7459259e-08 2.7883093e-08 3.2797127e-08 -8.3024427e-09 -389.44018 0 50157 -389.44018 -389.44018 8.8225883e-09 7.6897841e-09 1.108308e-08 7.6949006e-09 -389.44018 0 Loop time of 0.554737 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 = -389.440094921 -389.440175587 -389.440175587 Force two-norm initial, final = 0.104329 2.08495e-11 Force max component initial, final = 0.0944401 1.33625e-11 Final line search alpha, max atom move = 1 1.33625e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48867 | 0.48867 | 0.48867 | 0.0 | 88.09 Neigh | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.15 Comm | 0.01546 | 0.01546 | 0.01546 | 0.0 | 2.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.10 Other | | 0.04912 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 50157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50157 -389.44783 -389.44783 -13.095195 -62.092373 33.509014 -10.702227 -389.44783 0 50200 -389.44786 -389.44786 0.87057626 0.027417589 2.6117691 -0.027457915 -389.44786 0 50300 -389.44786 -389.44786 -0.050697095 -0.03179489 -0.15175688 0.031460482 -389.44786 0 50400 -389.44786 -389.44786 0.014183836 -0.0017107802 0.017644117 0.026618172 -389.44786 0 50500 -389.44786 -389.44786 0.0099265977 0.001885655 0.04724077 -0.019346632 -389.44786 0 50588 -389.44786 -389.44786 0.00010900311 0.00043624299 -0.00017996246 7.0728809e-05 -389.44786 0 Loop time of 0.419098 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 = -389.447832811 -389.447860134 -389.447860134 Force two-norm initial, final = 0.087743 7.69199e-07 Force max component initial, final = 0.0748678 5.26035e-07 Final line search alpha, max atom move = 1 5.26035e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36552 | 0.36552 | 0.36552 | 0.0 | 87.22 Neigh | 0.005033 | 0.005033 | 0.005033 | 0.0 | 1.20 Comm | 0.011628 | 0.011628 | 0.011628 | 0.0 | 2.77 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.09 Other | | 0.03647 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 50588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50588 -389.44568 -389.44568 3.4871407 -37.897948 46.228741 2.1306289 -389.44568 0 50600 -389.44568 -389.44568 0.09769776 0.1549103 0.024975926 0.11320705 -389.44568 0 50700 -389.44568 -389.44568 0.0052791381 -0.00089812122 0.011212377 0.0055231588 -389.44568 0 50800 -389.44568 -389.44568 0.00044008085 0.00069312833 0.00015900803 0.00046810619 -389.44568 0 50900 -389.44568 -389.44568 7.4574267e-06 5.5525119e-06 9.4455186e-06 7.3742495e-06 -389.44568 0 51000 -389.44568 -389.44568 1.4110404e-07 6.826113e-07 -6.2682085e-07 3.6752168e-07 -389.44568 0 51100 -389.44568 -389.44568 3.4240235e-08 5.0292775e-08 1.8510803e-08 3.3917128e-08 -389.44568 0 51172 -389.44568 -389.44568 1.3415219e-08 1.8091514e-08 1.0272827e-08 1.1881316e-08 -389.44568 0 Loop time of 0.581158 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 = -389.445678888 -389.445684202 -389.445684202 Force two-norm initial, final = 0.0722831 3.51418e-11 Force max component initial, final = 0.055739 2.18149e-11 Final line search alpha, max atom move = 1 2.18149e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51254 | 0.51254 | 0.51254 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 2.77 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.05181 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51172 -389.43031 -389.43031 28.645209 -11.311164 63.179081 34.067711 -389.43031 0 51200 -389.4304 -389.4304 -1.3370076 -2.8515993 -2.4937471 1.3343235 -389.4304 0 51300 -389.43041 -389.43041 -0.79269469 -1.1531298 -0.90100867 -0.32394561 -389.43041 0 51400 -389.43041 -389.43041 -0.6950987 -1.0642272 0.076008781 -1.0970777 -389.43041 0 51500 -389.43041 -389.43041 -0.21076916 -0.062526258 -0.21803991 -0.35174132 -389.43041 0 51600 -389.43041 -389.43041 -0.028075826 -0.022149909 -0.040074797 -0.022002772 -389.43041 0 51700 -389.43041 -389.43041 -0.001960355 -0.0025296941 -0.0020220495 -0.0013293215 -389.43041 0 51800 -389.43041 -389.43041 -0.00018440156 -0.00017612915 -0.00024234556 -0.00013472997 -389.43041 0 51900 -389.43041 -389.43041 -1.1963508e-07 -1.206104e-07 -1.28574e-07 -1.0972084e-07 -389.43041 0 51903 -389.43041 -389.43041 1.1239016e-06 1.0254334e-06 1.0295531e-06 1.3167184e-06 -389.43041 0 Loop time of 0.689705 on 1 procs for 731 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 = -389.430311319 -389.430406611 -389.430406611 Force two-norm initial, final = 0.0936739 2.37805e-09 Force max component initial, final = 0.0761769 1.58764e-09 Final line search alpha, max atom move = 1 1.58764e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60864 | 0.60864 | 0.60864 | 0.0 | 88.25 Neigh | 0.0016117 | 0.0016117 | 0.0016117 | 0.0 | 0.23 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 2.75 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.10 Other | | 0.05958 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 51903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51903 -389.39948 -389.39948 59.608833 11.003772 83.888511 83.934215 -389.39948 0 52000 -389.39988 -389.39988 0.08884889 0.63762484 0.78117619 -1.1522544 -389.39988 0 52100 -389.39988 -389.39988 -0.16062451 -0.18927084 -0.13899935 -0.15360335 -389.39988 0 52200 -389.39988 -389.39988 -0.00034856147 0.00075808215 -0.0032373979 0.0014336314 -389.39988 0 52300 -389.39988 -389.39988 0.0015332944 0.00084695008 0.0021478142 0.001605119 -389.39988 0 52400 -389.39988 -389.39988 -3.1987208e-08 1.0176849e-07 8.0205725e-07 -9.9978737e-07 -389.39988 0 52500 -389.39988 -389.39988 -2.1079194e-09 6.0858592e-10 -1.2156805e-08 5.2244613e-09 -389.39988 0 52545 -389.39988 -389.39988 -5.8433776e-10 -7.140864e-10 -3.1913679e-10 -7.197901e-10 -389.39988 0 Loop time of 0.620929 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399477679 -389.399879728 -389.399879728 Force two-norm initial, final = 0.158368 1.69293e-12 Force max component initial, final = 0.101207 8.67941e-13 Final line search alpha, max atom move = 1 8.67941e-13 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53889 | 0.53889 | 0.53889 | 0.0 | 86.79 Neigh | 0.011153 | 0.011153 | 0.011153 | 0.0 | 1.80 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 2.80 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.05275 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52545 -389.35252 -389.35252 93.822374 23.505275 107.28105 150.6808 -389.35252 0 52600 -389.35354 -389.35354 1.7644919 3.9631412 -3.9535875 5.283922 -389.35354 0 52700 -389.35357 -389.35357 -0.1543616 -0.18713775 -0.11563732 -0.16030974 -389.35357 0 52800 -389.35357 -389.35357 0.20535839 0.18175273 0.20043886 0.23388358 -389.35357 0 52900 -389.35357 -389.35357 0.00042577828 0.00039887369 0.00049701104 0.00038145011 -389.35357 0 53000 -389.35357 -389.35357 -7.417015e-07 -5.7353536e-06 -5.7252373e-06 9.2354864e-06 -389.35357 0 53100 -389.35357 -389.35357 -9.3632158e-07 -1.5574245e-06 -2.0816866e-06 8.3014634e-07 -389.35357 0 53200 -389.35357 -389.35357 -2.475265e-07 -3.0833237e-07 -3.0891575e-07 -1.2533138e-07 -389.35357 0 53293 -389.35357 -389.35357 1.6761846e-08 1.6662951e-07 -3.8608749e-07 2.6974352e-07 -389.35357 0 Loop time of 0.753076 on 1 procs for 748 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 = -389.352517347 -389.353565976 -389.353565976 Force two-norm initial, final = 0.247509 6.05188e-10 Force max component initial, final = 0.181708 4.65608e-10 Final line search alpha, max atom move = 1 4.65608e-10 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6442 | 0.6442 | 0.6442 | 0.0 | 85.54 Neigh | 0.021535 | 0.021535 | 0.021535 | 0.0 | 2.86 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 2.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.09 Other | | 0.06478 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 53293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53293 -389.29087 -389.29087 136.98984 41.924952 132.35979 236.68476 -389.29087 0 53300 -389.29245 -389.29245 -9.4474358 25.118312 -32.860069 -20.600551 -389.29245 0 53400 -389.29305 -389.29305 -4.0482165 -7.1743171 -3.2282259 -1.7421064 -389.29305 0 53500 -389.29307 -389.29307 0.80925257 0.70050755 1.0933918 0.6338583 -389.29307 0 53600 -389.29307 -389.29307 0.068437273 0.10650766 0.09125756 0.0075466026 -389.29307 0 53700 -389.29307 -389.29307 0.0634457 0.051459839 0.069799161 0.069078101 -389.29307 0 53800 -389.29307 -389.29307 0.00022985641 0.00020547547 0.00023560665 0.00024848712 -389.29307 0 53900 -389.29307 -389.29307 3.7304417e-07 6.2007364e-06 -1.7179546e-06 -3.3636492e-06 -389.29307 0 54000 -389.29307 -389.29307 -1.0758612e-09 -5.2628681e-09 -1.2307183e-08 1.4342468e-08 -389.29307 0 54004 -389.29307 -389.29307 7.5090637e-08 1.3381658e-07 5.2093011e-08 3.9362322e-08 -389.29307 0 Loop time of 0.698337 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290865204 -389.293065774 -389.293065774 Force two-norm initial, final = 0.360423 1.88486e-10 Force max component initial, final = 0.285473 1.61472e-10 Final line search alpha, max atom move = 1 1.61472e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59679 | 0.59679 | 0.59679 | 0.0 | 85.46 Neigh | 0.022809 | 0.022809 | 0.022809 | 0.0 | 3.27 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 2.86 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.05796 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 54004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54004 -389.21872 -389.21872 192.41051 81.205466 157.3757 338.65035 -389.21872 0 54100 -389.2227 -389.2227 0.73646898 0.95544716 2.0227975 -0.76883775 -389.2227 0 54200 -389.22274 -389.22274 0.57484948 1.6805527 -1.0167084 1.0607042 -389.22274 0 54300 -389.22274 -389.22274 1.3735213 2.2149079 0.065051836 1.840604 -389.22274 0 54400 -389.22274 -389.22274 -0.019620904 -0.044097643 0.015063761 -0.02982883 -389.22274 0 54500 -389.22274 -389.22274 8.0123425e-05 0.0025525903 0.00028942572 -0.0026016457 -389.22274 0 54600 -389.22274 -389.22274 8.804365e-06 -6.1250888e-05 -2.7467719e-05 0.0001151317 -389.22274 0 54633 -389.22274 -389.22274 -0.00033788396 -0.00035865657 -0.00032069062 -0.00033430468 -389.22274 0 Loop time of 0.664059 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218720218 -389.222740464 -389.222740464 Force two-norm initial, final = 0.495745 7.07697e-07 Force max component initial, final = 0.40857 4.32973e-07 Final line search alpha, max atom move = 1 4.32973e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54469 | 0.54469 | 0.54469 | 0.0 | 82.02 Neigh | 0.044864 | 0.044864 | 0.044864 | 0.0 | 6.76 Comm | 0.020038 | 0.020038 | 0.020038 | 0.0 | 3.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.05377 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 97 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 : 54633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54633 -389.14336 -389.14336 254.54494 137.86048 179.00907 446.76527 -389.14336 0 54700 -389.14979 -389.14979 -13.09193 -75.050472 -14.103238 49.877919 -389.14979 0 54800 -389.14987 -389.14987 0.93195633 0.41134727 0.72375571 1.660766 -389.14987 0 54900 -389.14987 -389.14987 1.6564924 1.1006194 3.852661 0.01619675 -389.14987 0 55000 -389.14988 -389.14988 0.32476775 0.65445411 -0.3405268 0.66037595 -389.14988 0 55100 -389.14988 -389.14988 0.035775635 0.042456199 0.024194883 0.040675824 -389.14988 0 55200 -389.14988 -389.14988 -0.0015729479 0.013587315 -0.0028353701 -0.015470789 -389.14988 0 55300 -389.14988 -389.14988 -0.0028183262 -0.0081426273 -0.0090691731 0.0087568217 -389.14988 0 55400 -389.14988 -389.14988 4.7914533e-06 0.00021803018 -0.00021483459 1.1178767e-05 -389.14988 0 55500 -389.14988 -389.14988 1.3818317e-08 -1.7080554e-08 3.7746441e-08 2.0789064e-08 -389.14988 0 55549 -389.14988 -389.14988 -3.3574391e-08 -2.8706813e-08 -6.3260861e-09 -6.5690274e-08 -389.14988 0 Loop time of 0.963492 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 = -389.143364103 -389.149876517 -389.149876517 Force two-norm initial, final = 0.642207 8.71799e-11 Force max component initial, final = 0.539233 7.92868e-11 Final line search alpha, max atom move = 1 7.92868e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82187 | 0.82187 | 0.82187 | 0.0 | 85.30 Neigh | 0.030045 | 0.030045 | 0.030045 | 0.0 | 3.12 Comm | 0.027663 | 0.027663 | 0.027663 | 0.0 | 2.87 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.10 Other | | 0.0828 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 55549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55549 -389.07455 -389.07455 315.51255 206.16247 192.93804 547.43713 -389.07455 0 55600 -389.08338 -389.08338 21.000498 -71.651667 20.117505 114.53566 -389.08338 0 55700 -389.08387 -389.08387 -1.8171528 -5.469758 0.86615045 -0.84785102 -389.08387 0 55800 -389.08387 -389.08387 -1.4382462 -1.7329123 -0.13198881 -2.4498376 -389.08387 0 55900 -389.08387 -389.08387 -1.3400425 -1.8591073 -1.1593264 -1.0016939 -389.08387 0 56000 -389.08388 -389.08388 0.08020088 -0.13583454 0.44603917 -0.069601992 -389.08388 0 56100 -389.08388 -389.08388 0.052368381 0.0086366399 0.070046427 0.078422077 -389.08388 0 56200 -389.08388 -389.08388 0.038732381 -0.03918674 0.040010778 0.11537311 -389.08388 0 56300 -389.08388 -389.08388 0.00018409636 -0.00017819402 0.00013699075 0.00059349235 -389.08388 0 56400 -389.08388 -389.08388 1.3186538e-05 1.0049457e-05 1.2662189e-05 1.6847969e-05 -389.08388 0 56500 -389.08388 -389.08388 1.4246627e-07 2.1610995e-06 -1.6181133e-06 -1.1558741e-07 -389.08388 0 56540 -389.08388 -389.08388 1.6113474e-08 -9.5386212e-09 2.45354e-09 5.5425504e-08 -389.08388 0 Loop time of 0.990456 on 1 procs for 991 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074554886 -389.083876214 -389.083876214 Force two-norm initial, final = 0.782605 1.82845e-10 Force max component initial, final = 0.66113 6.69376e-11 Final line search alpha, max atom move = 1 6.69376e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84066 | 0.84066 | 0.84066 | 0.0 | 84.88 Neigh | 0.037838 | 0.037838 | 0.037838 | 0.0 | 3.82 Comm | 0.028649 | 0.028649 | 0.028649 | 0.0 | 2.89 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.09 Other | | 0.08221 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 56540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56540 -389.02246 -389.02246 364.57236 276.25027 194.61431 622.85248 -389.02246 0 56600 -389.0335 -389.0335 -2.6949138 1.2135092 -6.7228494 -2.5754012 -389.0335 0 56700 -389.03396 -389.03396 -1.3848203 5.0709958 -9.8357718 0.61031505 -389.03396 0 56800 -389.03397 -389.03397 -1.58615 -2.3106098 -2.5301076 0.082267275 -389.03397 0 56900 -389.03397 -389.03397 -0.36150644 -0.4874777 -0.15544424 -0.44159737 -389.03397 0 57000 -389.03397 -389.03397 -0.001958784 0.004549445 -0.0024951365 -0.0079306605 -389.03397 0 57100 -389.03397 -389.03397 1.1092606e-05 1.2729079e-05 1.9798199e-05 7.5054045e-07 -389.03397 0 57200 -389.03397 -389.03397 8.5681114e-08 1.2011868e-07 -2.361863e-07 3.7311097e-07 -389.03397 0 57300 -389.03397 -389.03397 1.0784481e-07 1.2801385e-07 7.7562144e-08 1.1795843e-07 -389.03397 0 57400 -389.03397 -389.03397 -1.4499598e-09 -3.9283298e-09 -2.2516533e-10 -1.9638423e-10 -389.03397 0 57466 -389.03397 -389.03397 6.3583834e-09 8.9961189e-09 3.6653939e-09 6.4136375e-09 -389.03397 0 Loop time of 0.964055 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022463064 -389.033965619 -389.033965619 Force two-norm initial, final = 0.89307 1.61251e-11 Force max component initial, final = 0.752788 1.08831e-11 Final line search alpha, max atom move = 1 1.08831e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81334 | 0.81334 | 0.81334 | 0.0 | 84.37 Neigh | 0.03928 | 0.03928 | 0.03928 | 0.0 | 4.07 Comm | 0.028321 | 0.028321 | 0.028321 | 0.0 | 2.94 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.10 Other | | 0.0819 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 57466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57466 -388.9939 -388.9939 389.39227 332.9572 181.28966 653.92996 -388.9939 0 57500 -389.0041 -389.0041 -185.43569 -217.00295 -11.780851 -327.52328 -389.0041 0 57600 -389.00566 -389.00566 -2.9386105 -1.1311722 -4.6100878 -3.0745714 -389.00566 0 57700 -389.00569 -389.00569 -1.1634084 1.0836984 -3.1026559 -1.4712676 -389.00569 0 57800 -389.00569 -389.00569 -0.97495409 -1.3216965 -1.6970296 0.093863829 -389.00569 0 57900 -389.00569 -389.00569 -0.63288591 -1.3105333 -0.10331672 -0.48480768 -389.00569 0 58000 -389.00569 -389.00569 -0.083855012 -0.027427032 -0.13228689 -0.091851118 -389.00569 0 58100 -389.00569 -389.00569 -0.012699776 -0.017987685 -0.0059724708 -0.014139172 -389.00569 0 58200 -389.00569 -389.00569 2.1374762e-06 -0.00053551721 0.00020557031 0.00033635933 -389.00569 0 58299 -389.00569 -389.00569 -3.5981562e-06 -9.6246035e-06 -4.6352693e-06 3.4654043e-06 -389.00569 0 Loop time of 0.852181 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993901459 -389.005691641 -389.005691641 Force two-norm initial, final = 0.946286 1.39713e-08 Force max component initial, final = 0.79107 1.16531e-08 Final line search alpha, max atom move = 1 1.16531e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70956 | 0.70956 | 0.70956 | 0.0 | 83.26 Neigh | 0.045987 | 0.045987 | 0.045987 | 0.0 | 5.40 Comm | 0.025464 | 0.025464 | 0.025464 | 0.0 | 2.99 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.10 Other | | 0.07019 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 58299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58299 -388.98867 -388.98867 381.86379 360.7895 154.6638 630.13807 -388.98867 0 58300 -388.98886 -388.98886 -111.7153 -128.23193 -262.05348 55.139501 -388.98886 0 58400 -388.9984 -388.9984 -6.3205809 -6.3348784 -6.5415957 -6.0852687 -388.9984 0 58500 -388.99849 -388.99849 1.2664458 1.3234767 0.9056057 1.570255 -388.99849 0 58600 -388.99849 -388.99849 1.0289672 2.3199116 -1.0207015 1.7876914 -388.99849 0 58700 -388.99849 -388.99849 -0.00048888365 0.00052921326 0.0016199239 -0.0036157881 -388.99849 0 58800 -388.99849 -388.99849 0.0073775237 0.0095204099 0.0066952962 0.005916865 -388.99849 0 58900 -388.99849 -388.99849 -1.0976888e-06 7.0670123e-07 4.1860548e-06 -8.1858225e-06 -388.99849 0 59000 -388.99849 -388.99849 -5.5957481e-08 -3.8586577e-07 -1.6200569e-07 3.7999902e-07 -388.99849 0 59100 -388.99849 -388.99849 8.6418714e-09 1.4770702e-08 -4.3409581e-09 1.549587e-08 -388.99849 0 59143 -388.99849 -388.99849 -4.745068e-09 -3.3203759e-09 -4.9107727e-09 -6.0040552e-09 -388.99849 0 Loop time of 0.87884 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988674322 -388.998490647 -388.998490647 Force two-norm initial, final = 0.924499 1.14391e-11 Force max component initial, final = 0.763015 7.27031e-12 Final line search alpha, max atom move = 1 7.27031e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73495 | 0.73495 | 0.73495 | 0.0 | 83.63 Neigh | 0.042307 | 0.042307 | 0.042307 | 0.0 | 4.81 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 2.97 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.07441 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 59143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59143 -389.00007 -389.00007 344.15643 353.12538 120.78802 558.55589 -389.00007 0 59200 -389.00646 -389.00646 -75.123279 -118.59131 -58.025532 -48.752994 -389.00646 0 59300 -389.00681 -389.00681 -0.058644709 0.24174719 0.099542564 -0.51722388 -389.00681 0 59400 -389.00681 -389.00681 -0.51345883 -0.96220136 -0.45820007 -0.11997505 -389.00681 0 59500 -389.00681 -389.00681 -0.0042810848 -0.0073400685 -0.0070334486 0.0015302626 -389.00681 0 59600 -389.00681 -389.00681 0.0003689172 0.00042262526 0.00034642607 0.00033770027 -389.00681 0 59700 -389.00681 -389.00681 2.6199928e-06 4.1153185e-06 5.4942143e-06 -1.7495545e-06 -389.00681 0 59800 -389.00681 -389.00681 -1.828522e-08 -1.8071913e-08 -2.0309794e-08 -1.6473952e-08 -389.00681 0 59825 -389.00681 -389.00681 9.806079e-09 5.3418857e-09 -1.2583972e-10 2.4202191e-08 -389.00681 0 Loop time of 0.7187 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 = -389.000068963 -389.006812576 -389.006812576 Force two-norm initial, final = 0.833204 3.30113e-11 Force max component initial, final = 0.676926 2.93318e-11 Final line search alpha, max atom move = 1 2.93318e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59181 | 0.59181 | 0.59181 | 0.0 | 82.34 Neigh | 0.043234 | 0.043234 | 0.043234 | 0.0 | 6.02 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 3.07 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.06076 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 59825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59825 -389.01949 -389.01949 285.71483 314.06604 85.853635 457.2248 -389.01949 0 59900 -389.02338 -389.02338 1.8963803 4.4757012 3.5034975 -2.290058 -389.02338 0 60000 -389.02344 -389.02344 -0.41330194 0.62439252 -1.4639715 -0.40032681 -389.02344 0 60100 -389.02344 -389.02344 -1.6718287 -0.56873337 -0.91121704 -3.5355358 -389.02344 0 60200 -389.02344 -389.02344 -0.023726564 0.62592832 0.091695432 -0.78880344 -389.02344 0 60300 -389.02344 -389.02344 0.0010015489 0.0056062757 0.002298532 -0.0049001609 -389.02344 0 60400 -389.02344 -389.02344 0.0035414319 0.0040343074 0.0021883082 0.0044016802 -389.02344 0 60500 -389.02344 -389.02344 -1.5098164e-05 -1.6712798e-05 -1.8411266e-05 -1.0170429e-05 -389.02344 0 60600 -389.02344 -389.02344 2.3344641e-08 -4.656872e-08 -4.9064157e-08 1.656668e-07 -389.02344 0 60700 -389.02344 -389.02344 6.0727143e-09 4.0820442e-09 7.1302394e-09 7.0058593e-09 -389.02344 0 60701 -389.02344 -389.02344 -6.7846052e-10 -2.1987848e-08 -3.3247442e-09 2.3277211e-08 -389.02344 0 Loop time of 0.855033 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 = -389.019492041 -389.023439723 -389.023439723 Force two-norm initial, final = 0.694228 3.93681e-11 Force max component initial, final = 0.554513 2.82308e-11 Final line search alpha, max atom move = 1 2.82308e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73071 | 0.73071 | 0.73071 | 0.0 | 85.46 Neigh | 0.025643 | 0.025643 | 0.025643 | 0.0 | 3.00 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 2.91 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.10 Other | | 0.07271 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 54 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 : 60701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60701 -389.03991 -389.03991 215.93996 252.95707 53.449553 341.41326 -389.03991 0 60800 -389.04187 -389.04187 1.7965202 0.412964 -1.0211616 5.9977583 -389.04187 0 60900 -389.04188 -389.04188 0.069355586 0.65158848 -0.27959016 -0.16393156 -389.04188 0 61000 -389.04188 -389.04188 0.048737902 0.075934094 0.10805472 -0.037775105 -389.04188 0 61100 -389.04188 -389.04188 0.0088147329 0.018225591 -0.0079652991 0.016183907 -389.04188 0 61126 -389.04188 -389.04188 0.00011246553 -5.7518673e-05 0.00017263449 0.00022228076 -389.04188 0 Loop time of 0.464816 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039913245 -389.041883103 -389.041883103 Force two-norm initial, final = 0.528697 7.70883e-06 Force max component initial, final = 0.414278 1.54093e-06 Final line search alpha, max atom move = 1 1.54093e-06 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37343 | 0.37343 | 0.37343 | 0.0 | 80.34 Neigh | 0.038098 | 0.038098 | 0.038098 | 0.0 | 8.20 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 3.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.03816 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 Neighbor list builds = 83 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 : 61126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61126 -389.05639 -389.05639 142.19413 179.80558 25.006687 221.77011 -389.05639 0 61200 -389.05716 -389.05716 -2.7697684 -1.3587189 -1.9967679 -4.9538184 -389.05716 0 61300 -389.05717 -389.05717 -0.89814618 -1.2356418 -1.1015531 -0.35724368 -389.05717 0 61400 -389.05717 -389.05717 -0.81467584 -1.3543023 -0.30898274 -0.7807425 -389.05717 0 61500 -389.05717 -389.05717 -0.14748741 -0.20584138 -0.084632373 -0.15198848 -389.05717 0 61600 -389.05717 -389.05717 -0.002091024 -0.0011345219 -0.001591238 -0.003547312 -389.05717 0 61700 -389.05717 -389.05717 -0.002294187 -0.0023141095 -0.0029071167 -0.0016613347 -389.05717 0 61800 -389.05717 -389.05717 -4.1478692e-05 -2.7514988e-05 -3.7962474e-05 -5.8958614e-05 -389.05717 0 61900 -389.05717 -389.05717 1.6583558e-06 8.5891234e-06 -3.4223679e-06 -1.9168819e-07 -389.05717 0 62000 -389.05717 -389.05717 9.961693e-09 2.1988716e-08 8.4900571e-09 -5.9369432e-10 -389.05717 0 62031 -389.05717 -389.05717 1.4949924e-09 1.5708787e-09 1.2181301e-09 1.6959685e-09 -389.05717 0 Loop time of 0.892481 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056388958 -389.057170836 -389.057170836 Force two-norm initial, final = 0.353403 4.54194e-12 Force max component initial, final = 0.269198 2.05871e-12 Final line search alpha, max atom move = 1 2.05871e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76613 | 0.76613 | 0.76613 | 0.0 | 85.84 Neigh | 0.024015 | 0.024015 | 0.024015 | 0.0 | 2.69 Comm | 0.025586 | 0.025586 | 0.025586 | 0.0 | 2.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.10 Other | | 0.07566 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 62031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62031 -389.06581 -389.06581 71.920982 104.45358 0.46282288 110.84654 -389.06581 0 62100 -389.066 -389.066 -0.19644545 -1.5158164 2.2462789 -1.3197988 -389.066 0 62200 -389.06601 -389.06601 -1.1270448 -0.81392551 -0.9879812 -1.5792277 -389.06601 0 62300 -389.06601 -389.06601 -0.30211477 -1.0013756 0.30124713 -0.20621585 -389.06601 0 62400 -389.06601 -389.06601 -0.19266109 -0.28537839 -0.041366796 -0.25123808 -389.06601 0 62500 -389.06601 -389.06601 -0.0019678263 0.015087662 -0.0057821837 -0.015208958 -389.06601 0 62600 -389.06601 -389.06601 -0.0001006308 -0.0001777376 0.00056535234 -0.00068950716 -389.06601 0 62700 -389.06601 -389.06601 -0.00098741008 -0.001494393 0.0013250368 -0.002792874 -389.06601 0 62800 -389.06601 -389.06601 3.4261283e-08 9.1397956e-07 -2.8650915e-06 2.0538957e-06 -389.06601 0 62858 -389.06601 -389.06601 -3.1435988e-09 -2.1108269e-09 -8.5403304e-09 1.2203608e-09 -389.06601 0 Loop time of 0.820104 on 1 procs for 827 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 = -389.065814138 -389.066006007 -389.066006007 Force two-norm initial, final = 0.187484 4.98318e-11 Force max component initial, final = 0.134583 1.50935e-11 Final line search alpha, max atom move = 1 1.50935e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71087 | 0.71087 | 0.71087 | 0.0 | 86.68 Neigh | 0.013265 | 0.013265 | 0.013265 | 0.0 | 1.62 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 2.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.0717 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 62858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62858 -389.06666 -389.06666 4.9200934 29.030862 -21.741146 7.4705641 -389.06666 0 62900 -389.06666 -389.06666 -0.086246269 -0.064537322 -0.081706296 -0.11249519 -389.06666 0 63000 -389.06666 -389.06666 -0.15735721 -0.14409246 -0.19100981 -0.13696935 -389.06666 0 63100 -389.06666 -389.06666 -0.031680082 -0.027941141 -0.018271373 -0.048827732 -389.06666 0 63200 -389.06666 -389.06666 -0.001977184 0.0021429919 0.00060527168 -0.0086798155 -389.06666 0 63300 -389.06666 -389.06666 -5.314011e-07 -1.4134532e-06 6.4756593e-07 -8.2831607e-07 -389.06666 0 63400 -389.06666 -389.06666 2.1476427e-09 5.995544e-09 -6.982606e-10 1.1456446e-09 -389.06666 0 63435 -389.06666 -389.06666 -4.0240514e-09 -6.1058909e-09 -9.4112484e-10 -5.0251385e-09 -389.06666 0 Loop time of 0.550943 on 1 procs for 577 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066660432 -389.066662552 -389.066662552 Force two-norm initial, final = 0.045013 1.54709e-11 Force max component initial, final = 0.0352513 7.41394e-12 Final line search alpha, max atom move = 1 7.41394e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48565 | 0.48565 | 0.48565 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015351 | 0.015351 | 0.015351 | 0.0 | 2.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.10 Other | | 0.04927 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63435 -389.05871 -389.05871 -60.764144 -46.241268 -43.34749 -92.703675 -389.05871 0 63500 -389.05883 -389.05883 -1.2964912 -2.1609837 -3.7030398 1.97455 -389.05883 0 63600 -389.05884 -389.05884 0.44333144 1.5732192 -0.39974847 0.15652355 -389.05884 0 63700 -389.05884 -389.05884 0.43897985 0.36855372 0.21207515 0.73631068 -389.05884 0 63800 -389.05884 -389.05884 -0.001333748 -0.016889602 0.025127445 -0.012239087 -389.05884 0 63900 -389.05884 -389.05884 -0.00033000833 0.00018881595 0.0041644313 -0.0053432722 -389.05884 0 64000 -389.05884 -389.05884 -0.00024550828 -0.00028085301 -0.0002283979 -0.00022727391 -389.05884 0 64100 -389.05884 -389.05884 -4.7751193e-07 -4.7519098e-08 -8.9520467e-07 -4.8981203e-07 -389.05884 0 64200 -389.05884 -389.05884 1.0329821e-07 7.7177055e-08 1.4632064e-07 8.6396933e-08 -389.05884 0 64257 -389.05884 -389.05884 3.1421236e-09 -1.8315897e-09 1.0711485e-08 5.464752e-10 -389.05884 0 Loop time of 0.796047 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058705428 -389.05883905 -389.05883905 Force two-norm initial, final = 0.138772 1.65614e-11 Force max component initial, final = 0.112568 1.30055e-11 Final line search alpha, max atom move = 1 1.30055e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68909 | 0.68909 | 0.68909 | 0.0 | 86.56 Neigh | 0.011926 | 0.011926 | 0.011926 | 0.0 | 1.50 Comm | 0.02355 | 0.02355 | 0.02355 | 0.0 | 2.96 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.07052 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 64257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64257 -389.04304 -389.04304 -127.14716 -121.25294 -66.080097 -194.10845 -389.04304 0 64300 -389.04362 -389.04362 0.87989731 3.9271804 6.5908144 -7.8783029 -389.04362 0 64400 -389.04366 -389.04366 -7.1209074 -14.395759 -1.6956083 -5.2713552 -389.04366 0 64500 -389.04366 -389.04366 -1.1475926 -1.9016135 -2.150608 0.6094438 -389.04366 0 64600 -389.04366 -389.04366 -0.29294089 0.034157789 -0.48125344 -0.43172703 -389.04366 0 64700 -389.04366 -389.04366 0.22219027 0.41461533 -0.13900508 0.39096057 -389.04366 0 64800 -389.04366 -389.04366 0.00027203132 0.00030466653 0.00036040115 0.00015102627 -389.04366 0 64900 -389.04366 -389.04366 -5.3287767e-05 -6.4001445e-05 -4.8777433e-05 -4.7084423e-05 -389.04366 0 65000 -389.04366 -389.04366 4.4921545e-08 -3.0004359e-07 3.1592821e-07 1.1888002e-07 -389.04366 0 65017 -389.04366 -389.04366 -1.9009196e-09 2.645647e-08 -1.0465937e-08 -2.1693291e-08 -389.04366 0 Loop time of 0.771735 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043038733 -389.043658071 -389.043658071 Force two-norm initial, final = 0.294225 4.95662e-11 Force max component initial, final = 0.235679 3.21175e-11 Final line search alpha, max atom move = 1 3.21175e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65428 | 0.65428 | 0.65428 | 0.0 | 84.78 Neigh | 0.027144 | 0.027144 | 0.027144 | 0.0 | 3.52 Comm | 0.022649 | 0.022649 | 0.022649 | 0.0 | 2.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.06675 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 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 : 65017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65017 -389.02221 -389.02221 -196.31107 -195.85113 -91.709056 -301.37302 -389.02221 0 65100 -389.02379 -389.02379 1.9230077 -8.263617 9.5597866 4.4728534 -389.02379 0 65200 -389.02383 -389.02383 -0.56959507 -0.12142323 -0.41313534 -1.1742266 -389.02383 0 65300 -389.02383 -389.02383 -0.44750309 0.060973752 -0.82262305 -0.58085997 -389.02383 0 65400 -389.02383 -389.02383 0.50462929 0.49375378 0.5149715 0.50516259 -389.02383 0 65500 -389.02383 -389.02383 0.046369505 0.066648428 0.067220479 0.0052396086 -389.02383 0 65600 -389.02383 -389.02383 0.0014398181 -0.013145173 -0.039704319 0.057168946 -389.02383 0 65700 -389.02383 -389.02383 -0.010554275 0.010377832 -0.010166097 -0.031874561 -389.02383 0 65800 -389.02383 -389.02383 -0.000271632 -0.0046640389 0.0026685766 0.0011805662 -389.02383 0 65900 -389.02383 -389.02383 -2.4181136e-05 0.00016932445 -3.6611618e-06 -0.00023820669 -389.02383 0 66000 -389.02383 -389.02383 -9.7879507e-09 -3.7734822e-07 5.9032959e-07 -2.4234522e-07 -389.02383 0 66067 -389.02383 -389.02383 6.5695951e-08 6.7119574e-08 3.4763638e-08 9.520464e-08 -389.02383 0 Loop time of 1.03938 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 = -389.022212684 -389.023831939 -389.023831939 Force two-norm initial, final = 0.458056 1.47871e-10 Force max component initial, final = 0.36584 1.15567e-10 Final line search alpha, max atom move = 1 1.15567e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90083 | 0.90083 | 0.90083 | 0.0 | 86.67 Neigh | 0.015987 | 0.015987 | 0.015987 | 0.0 | 1.54 Comm | 0.029604 | 0.029604 | 0.029604 | 0.0 | 2.85 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.09176 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 66067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66067 -389.0006 -389.0006 -268.48603 -267.41014 -121.07329 -416.97465 -389.0006 0 66100 -389.00362 -389.00362 62.837066 32.575766 84.356684 71.578748 -389.00362 0 66200 -389.00404 -389.00404 0.0017338305 -0.16941106 0.33584687 -0.16123432 -389.00404 0 66300 -389.00404 -389.00404 -0.48149915 -0.096669739 -0.64828015 -0.69954756 -389.00404 0 66400 -389.00404 -389.00404 0.00031158897 0.0004873066 0.00071202644 -0.00026456613 -389.00404 0 66500 -389.00404 -389.00404 -0.00025458055 -0.0014984966 0.00045227771 0.00028247721 -389.00404 0 66600 -389.00404 -389.00404 -1.486052e-06 -1.1301062e-05 4.2679379e-06 2.574968e-06 -389.00404 0 66700 -389.00404 -389.00404 1.9830554e-08 2.6148244e-08 1.1898403e-08 2.1445014e-08 -389.00404 0 66748 -389.00404 -389.00404 -2.6761608e-08 -2.173423e-08 -2.9815242e-08 -2.8735353e-08 -389.00404 0 Loop time of 0.704649 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000597016 -389.004041899 -389.004041899 Force two-norm initial, final = 0.629797 5.71284e-11 Force max component initial, final = 0.505993 3.61575e-11 Final line search alpha, max atom move = 1 3.61575e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58924 | 0.58924 | 0.58924 | 0.0 | 83.62 Neigh | 0.030922 | 0.030922 | 0.030922 | 0.0 | 4.39 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.16 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.06134 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 66748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66748 -388.98496 -388.98496 -339.25157 -327.48854 -152.6393 -537.62688 -388.98496 0 66800 -388.99081 -388.99081 10.368664 21.616129 21.82047 -12.330608 -388.99081 0 66900 -388.99142 -388.99142 0.13342298 3.17097 -4.2044364 1.4337354 -388.99142 0 67000 -388.99143 -388.99143 -0.22062994 0.098610725 -0.26384595 -0.4966546 -388.99143 0 67100 -388.99143 -388.99143 -0.17951089 -0.67294443 -0.21579154 0.35020331 -388.99143 0 67200 -388.99143 -388.99143 -0.29336437 -1.2671537 -0.017577696 0.40463833 -388.99143 0 67300 -388.99143 -388.99143 0.011613387 0.04197634 0.0052797224 -0.012415903 -388.99143 0 67400 -388.99143 -388.99143 -0.0016167258 -0.054038709 -0.0065761962 0.055764728 -388.99143 0 67500 -388.99143 -388.99143 9.5593922e-06 -0.00094612993 0.00070915743 0.00026565068 -388.99143 0 67600 -388.99143 -388.99143 3.8102871e-05 0.00061175786 -0.00038791032 -0.00010953893 -388.99143 0 67700 -388.99143 -388.99143 1.1874087e-05 1.1297665e-05 1.3014197e-05 1.1310399e-05 -388.99143 0 67800 -388.99143 -388.99143 2.8564256e-08 3.4501496e-08 8.2981181e-09 4.2893155e-08 -388.99143 0 67851 -388.99143 -388.99143 -1.0556333e-08 -1.3287144e-08 -1.1552329e-08 -6.8295249e-09 -388.99143 0 Loop time of 1.12344 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984960848 -388.991430702 -388.991430702 Force two-norm initial, final = 0.800568 2.58945e-11 Force max component initial, final = 0.652055 1.61049e-11 Final line search alpha, max atom move = 1 1.61049e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93896 | 0.93896 | 0.93896 | 0.0 | 83.58 Neigh | 0.055256 | 0.055256 | 0.055256 | 0.0 | 4.92 Comm | 0.033319 | 0.033319 | 0.033319 | 0.0 | 2.97 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.09 Other | | 0.09462 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 112 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 : 67851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67851 -388.98486 -388.98486 -403.69737 -367.89568 -184.8602 -658.33623 -388.98486 0 67900 -388.99451 -388.99451 40.542939 53.815002 -10.866183 78.679998 -388.99451 0 68000 -388.99563 -388.99563 -3.5482452 -0.88538002 -6.5399971 -3.2193585 -388.99563 0 68100 -388.99564 -388.99564 -0.71948343 -0.3955667 -1.0741097 -0.68877391 -388.99564 0 68200 -388.99565 -388.99565 -2.2220289 -2.8822219 -1.5500793 -2.2337855 -388.99565 0 68300 -388.99565 -388.99565 0.10143146 -0.098110549 0.44358259 -0.041177661 -388.99565 0 68400 -388.99565 -388.99565 0.028628412 0.029058134 0.039721777 0.017105325 -388.99565 0 68500 -388.99565 -388.99565 0.06121271 0.042517844 0.049433183 0.091687103 -388.99565 0 68600 -388.99565 -388.99565 0.0035958938 0.0042073244 0.0030900019 0.0034903549 -388.99565 0 68700 -388.99565 -388.99565 -9.2855294e-07 -1.8865522e-06 -6.2804625e-08 -8.3630198e-07 -388.99565 0 68800 -388.99565 -388.99565 -1.800753e-08 3.7830804e-07 -1.4600945e-07 -2.8632118e-07 -388.99565 0 68885 -388.99565 -388.99565 6.8024551e-10 5.6214249e-10 4.8430685e-09 -3.3644745e-09 -388.99565 0 Loop time of 1.06284 on 1 procs for 1034 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984855158 -388.995650612 -388.995650612 Force two-norm initial, final = 0.960796 1.06907e-11 Force max component initial, final = 0.797844 5.86271e-12 Final line search alpha, max atom move = 1 5.86271e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89514 | 0.89514 | 0.89514 | 0.0 | 84.22 Neigh | 0.044136 | 0.044136 | 0.044136 | 0.0 | 4.15 Comm | 0.031465 | 0.031465 | 0.031465 | 0.0 | 2.96 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.10 Other | | 0.0908 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 68885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68885 -389.01151 -389.01151 -452.39323 -379.28156 -213.6032 -764.29494 -389.01151 0 68900 -389.02136 -389.02136 329.30573 672.93219 38.165293 276.8197 -389.02136 0 69000 -389.02664 -389.02664 -3.7910387 -8.3840361 0.29116245 -3.2802426 -389.02664 0 69100 -389.02667 -389.02667 1.7530927 1.7906468 -0.042906166 3.5115375 -389.02667 0 69200 -389.02668 -389.02668 1.925488 3.6288737 -1.9664371 4.1140275 -389.02668 0 69300 -389.02668 -389.02668 0.38824484 0.30036392 0.92123952 -0.056868933 -389.02668 0 69400 -389.02668 -389.02668 0.005494567 -0.0048938758 -0.0044853059 0.025862883 -389.02668 0 69500 -389.02668 -389.02668 0.018851239 0.019607386 0.02177163 0.015174702 -389.02668 0 69600 -389.02668 -389.02668 6.6666003e-06 3.8750404e-06 4.0418961e-06 1.2082864e-05 -389.02668 0 69700 -389.02668 -389.02668 -9.0052536e-08 1.8230187e-07 -2.8270955e-07 -1.6974993e-07 -389.02668 0 69800 -389.02668 -389.02668 -5.4261478e-09 1.5538271e-08 -3.6257273e-08 4.4405583e-09 -389.02668 0 69810 -389.02668 -389.02668 -1.5541954e-08 4.5981742e-09 -1.7544264e-08 -3.3679772e-08 -389.02668 0 Loop time of 0.929714 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011507907 -389.026679621 -389.026679621 Force two-norm initial, final = 1.09001 4.68964e-11 Force max component initial, final = 0.925306 4.07777e-11 Final line search alpha, max atom move = 1 4.07777e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78697 | 0.78697 | 0.78697 | 0.0 | 84.65 Neigh | 0.035724 | 0.035724 | 0.035724 | 0.0 | 3.84 Comm | 0.027176 | 0.027176 | 0.027176 | 0.0 | 2.92 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.07879 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 69810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69810 -389.0723 -389.0723 -469.63212 -352.7297 -229.90126 -826.2654 -389.0723 0 69900 -389.08869 -389.08869 8.4442047 19.661472 -1.0598923 6.7310343 -389.08869 0 70000 -389.08907 -389.08907 18.239521 24.215833 9.7833739 20.719357 -389.08907 0 70100 -389.08909 -389.08909 3.8087478 8.4813344 2.2213251 0.72358392 -389.08909 0 70200 -389.08909 -389.08909 -2.5773059 -3.2845371 -2.0159558 -2.4314248 -389.08909 0 70300 -389.08909 -389.08909 0.023408581 0.016600336 0.041515807 0.0121096 -389.08909 0 70400 -389.08909 -389.08909 -0.0097677221 -0.029941834 0.0021627726 -0.0015241044 -389.08909 0 70500 -389.08909 -389.08909 1.4011092e-06 -5.1101019e-05 0.0001302996 -7.499525e-05 -389.08909 0 70600 -389.08909 -389.08909 -7.4566422e-08 2.0413535e-07 3.5250642e-07 -7.8034104e-07 -389.08909 0 70700 -389.08909 -389.08909 3.0963324e-09 8.1106813e-09 1.8284588e-09 -6.5014292e-10 -389.08909 0 70724 -389.08909 -389.08909 -6.9523572e-11 -2.1179086e-09 -7.5507106e-10 2.6644089e-09 -389.08909 0 Loop time of 0.904967 on 1 procs for 914 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 = -389.072297969 -389.089086741 -389.089086741 Force two-norm initial, final = 1.15114 7.21049e-12 Force max component initial, final = 0.999109 3.2222e-12 Final line search alpha, max atom move = 1 3.2222e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75587 | 0.75587 | 0.75587 | 0.0 | 83.52 Neigh | 0.044615 | 0.044615 | 0.044615 | 0.0 | 4.93 Comm | 0.027239 | 0.027239 | 0.027239 | 0.0 | 3.01 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.10 Other | | 0.07619 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 107 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 : 70724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70724 -389.16311 -389.16311 -447.15259 -293.47113 -226.18076 -821.80589 -389.16311 0 70800 -389.1771 -389.1771 -310.01575 -288.81082 -307.31508 -333.92137 -389.1771 0 70900 -389.17774 -389.17774 -0.21607878 -0.52936358 -2.4310366 2.3121639 -389.17774 0 71000 -389.17775 -389.17775 -1.5103233 -2.5791736 -2.4428113 0.49101496 -389.17775 0 71100 -389.17775 -389.17775 -0.46982742 -0.6094395 -0.31128609 -0.48875666 -389.17775 0 71200 -389.17775 -389.17775 0.0081077933 0.062693906 -0.011819942 -0.026550584 -389.17775 0 71300 -389.17775 -389.17775 -4.7551115e-06 -0.0028352531 -0.0074192426 0.01024023 -389.17775 0 71400 -389.17775 -389.17775 -0.0068479515 -0.015847589 -0.018143078 0.013446813 -389.17775 0 71405 -389.17775 -389.17775 0.0014439767 0.0053455897 0.0058304044 -0.006844064 -389.17775 0 Loop time of 0.696758 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163106689 -389.177749669 -389.177749669 Force two-norm initial, final = 1.12059 2.01051e-05 Force max component initial, final = 0.992502 8.26724e-06 Final line search alpha, max atom move = 1 8.26724e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57282 | 0.57282 | 0.57282 | 0.0 | 82.21 Neigh | 0.04424 | 0.04424 | 0.04424 | 0.0 | 6.35 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 3.06 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.09 Other | | 0.05757 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 71405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71405 -389.26989 -389.26989 -395.10897 -223.50745 -203.88184 -757.93762 -389.26989 0 71500 -389.2805 -389.2805 -8.0151876 -5.7630297 -12.057481 -6.2250524 -389.2805 0 71600 -389.28062 -389.28062 10.299664 8.491294 12.906818 9.5008799 -389.28062 0 71700 -389.28062 -389.28062 0.0085916515 -0.19362088 -0.018413439 0.23780927 -389.28062 0 71800 -389.28062 -389.28062 0.0013796568 -0.04746787 0.022855679 0.028751161 -389.28062 0 71900 -389.28062 -389.28062 0.0016595192 0.0016646238 0.0017475538 0.00156638 -389.28062 0 72000 -389.28062 -389.28062 -3.04788e-06 -1.3316044e-06 1.2362396e-06 -9.0482751e-06 -389.28062 0 72100 -389.28062 -389.28062 -5.9023639e-07 1.5709059e-06 -5.0602507e-06 1.7186357e-06 -389.28062 0 72200 -389.28062 -389.28062 -4.9979578e-08 -8.1867798e-08 -3.0449764e-08 -3.7621173e-08 -389.28062 0 72276 -389.28062 -389.28062 -4.3018703e-09 -6.366442e-10 -9.8766635e-09 -2.3923032e-09 -389.28062 0 Loop time of 0.899017 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 = -389.269888292 -389.280623583 -389.280623583 Force two-norm initial, final = 1.01518 1.87983e-11 Force max component initial, final = 0.914415 1.19065e-11 Final line search alpha, max atom move = 1 1.19065e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74959 | 0.74959 | 0.74959 | 0.0 | 83.38 Neigh | 0.045057 | 0.045057 | 0.045057 | 0.0 | 5.01 Comm | 0.027216 | 0.027216 | 0.027216 | 0.0 | 3.03 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.07613 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 72276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72276 -389.37738 -389.37738 -331.16471 -164.87 -170.21116 -658.41298 -389.37738 0 72300 -389.38308 -389.38308 -8.4347623 -26.944273 -27.31668 28.956666 -389.38308 0 72400 -389.38434 -389.38434 2.1489882 5.3633581 1.2650915 -0.1814851 -389.38434 0 72500 -389.38439 -389.38439 -0.50940859 -0.22713627 -0.54281205 -0.75827745 -389.38439 0 72600 -389.38439 -389.38439 0.030058249 -0.25678604 0.055107942 0.29185284 -389.38439 0 72700 -389.38439 -389.38439 -0.00028402894 0.0019900338 -0.0012437829 -0.0015983377 -389.38439 0 72800 -389.38439 -389.38439 -2.8956385e-09 -2.7972043e-06 -3.1200519e-07 3.1005226e-06 -389.38439 0 72900 -389.38439 -389.38439 1.9501757e-08 -1.4426806e-07 2.5652712e-07 -5.3753797e-08 -389.38439 0 73000 -389.38439 -389.38439 1.9853252e-08 1.4756544e-08 1.8317233e-08 2.648598e-08 -389.38439 0 73093 -389.38439 -389.38439 -2.2872996e-09 -1.9945414e-09 1.3688998e-10 -5.0042473e-09 -389.38439 0 Loop time of 0.822095 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 = -389.377377533 -389.384392507 -389.384392507 Force two-norm initial, final = 0.870171 7.61096e-12 Force max component initial, final = 0.793707 6.03396e-12 Final line search alpha, max atom move = 1 6.03396e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67972 | 0.67972 | 0.67972 | 0.0 | 82.68 Neigh | 0.048639 | 0.048639 | 0.048639 | 0.0 | 5.92 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 3.06 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.06759 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73093 -389.47385 -389.47385 -268.67258 -129.54366 -131.90906 -544.56502 -389.47385 0 73100 -389.47636 -389.47636 -18.840635 -8.5076056 -5.0093225 -43.004978 -389.47636 0 73200 -389.47803 -389.47803 -0.26541743 2.3040337 -1.4361688 -1.6641172 -389.47803 0 73300 -389.47804 -389.47804 -0.28667346 1.0182148 -2.2847283 0.40649312 -389.47804 0 73400 -389.47804 -389.47804 -0.39013222 1.50428 -1.5414394 -1.1332373 -389.47804 0 73500 -389.47805 -389.47805 -0.21780903 -1.4041422 -0.40632654 1.1570417 -389.47805 0 73600 -389.47805 -389.47805 0.31301641 0.37083067 0.25671077 0.3115078 -389.47805 0 73700 -389.47805 -389.47805 0.0063129142 0.0080567378 0.0052480529 0.0056339517 -389.47805 0 73800 -389.47805 -389.47805 0.00011850484 0.00017187558 7.7974741e-05 0.00010566419 -389.47805 0 73900 -389.47805 -389.47805 0.00010633698 0.00010812264 0.00010312261 0.00010776569 -389.47805 0 74000 -389.47805 -389.47805 -1.1939014e-07 -1.2332002e-07 -1.0577296e-07 -1.2907744e-07 -389.47805 0 Loop time of 0.909181 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 = -389.473853608 -389.478046621 -389.478046621 Force two-norm initial, final = 0.71395 2.8487e-10 Force max component initial, final = 0.656079 1.55542e-10 Final line search alpha, max atom move = 1 1.55542e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76616 | 0.76616 | 0.76616 | 0.0 | 84.27 Neigh | 0.036516 | 0.036516 | 0.036516 | 0.0 | 4.02 Comm | 0.027114 | 0.027114 | 0.027114 | 0.0 | 2.98 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.10 Other | | 0.07834 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 74000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74000 -389.55182 -389.55182 -211.75816 -116.65271 -93.059537 -425.56224 -389.55182 0 74100 -389.55406 -389.55406 1.4110594 2.5134714 1.7407031 -0.02099636 -389.55406 0 74200 -389.55407 -389.55407 0.85519103 1.3579473 1.6172083 -0.40958245 -389.55407 0 74300 -389.55407 -389.55407 1.2370245 -0.11225573 1.7707503 2.052579 -389.55407 0 74400 -389.55407 -389.55407 -0.0028736289 0.0040882217 -0.01178434 -0.00092476878 -389.55407 0 74436 -389.55407 -389.55407 0.0015085785 0.012822848 -0.024900802 0.01660369 -389.55407 0 Loop time of 0.473991 on 1 procs for 436 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 = -389.551817115 -389.554071968 -389.554071968 Force two-norm initial, final = 0.558237 4.00121e-05 Force max component initial, final = 0.512489 2.99764e-05 Final line search alpha, max atom move = 1 2.99764e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37754 | 0.37754 | 0.37754 | 0.0 | 79.65 Neigh | 0.042118 | 0.042118 | 0.042118 | 0.0 | 8.89 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 3.15 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.09 Other | | 0.03885 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 74436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74436 -389.60713 -389.60713 -151.252 -101.65733 -54.885091 -297.21356 -389.60713 0 74500 -389.60809 -389.60809 -1.0660404 -8.6570244 3.5312842 1.927619 -389.60809 0 74600 -389.60812 -389.60812 -0.28854971 -1.7668365 0.63009227 0.27109505 -389.60812 0 74700 -389.60812 -389.60812 -0.29907427 -0.35903388 -0.45689359 -0.081295333 -389.60812 0 74800 -389.60812 -389.60812 7.1808694e-06 -0.00021918217 0.00032994608 -8.9221306e-05 -389.60812 0 74900 -389.60812 -389.60812 -3.0098879e-07 -1.632262e-06 4.0848021e-06 -3.3555065e-06 -389.60812 0 75000 -389.60812 -389.60812 -6.8822008e-08 -4.3968965e-08 -4.2618184e-08 -1.1987888e-07 -389.60812 0 75050 -389.60812 -389.60812 -2.3317697e-09 -2.4387416e-09 -6.7507042e-09 2.1941366e-09 -389.60812 0 Loop time of 0.622151 on 1 procs for 614 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 = -389.607129437 -389.608122567 -389.608122567 Force two-norm initial, final = 0.393557 1.30914e-11 Force max component initial, final = 0.357814 8.12494e-12 Final line search alpha, max atom move = 1 8.12494e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51163 | 0.51163 | 0.51163 | 0.0 | 82.24 Neigh | 0.038347 | 0.038347 | 0.038347 | 0.0 | 6.16 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 3.09 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05218 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 81 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 : 75050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75050 -389.63827 -389.63827 -86.281581 -72.419508 -19.170989 -167.25425 -389.63827 0 75100 -389.63855 -389.63855 -1.6888582 -1.0440851 2.6694479 -6.6919373 -389.63855 0 75200 -389.63857 -389.63857 0.99112734 1.3756747 0.81787658 0.77983071 -389.63857 0 75300 -389.63857 -389.63857 0.029948298 0.04418052 -0.11047395 0.15613832 -389.63857 0 75400 -389.63857 -389.63857 0.11532942 0.10174892 0.096190743 0.1480486 -389.63857 0 75500 -389.63857 -389.63857 0.043005849 0.047814195 0.058938815 0.022264538 -389.63857 0 75600 -389.63857 -389.63857 0.0026599578 0.001292302 0.003032764 0.0036548075 -389.63857 0 75700 -389.63857 -389.63857 0.00060996531 0.00057915266 0.00059225412 0.00065848914 -389.63857 0 75800 -389.63857 -389.63857 1.8949699e-07 -1.4852185e-05 1.66161e-05 -1.1954246e-06 -389.63857 0 75875 -389.63857 -389.63857 1.0782822e-08 4.8869056e-08 5.4665912e-09 -2.198718e-08 -389.63857 0 Loop time of 0.791718 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.638274192 -389.638565274 -389.638565274 Force two-norm initial, final = 0.225491 9.89684e-11 Force max component initial, final = 0.201316 5.88153e-11 Final line search alpha, max atom move = 1 5.88153e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6866 | 0.6866 | 0.6866 | 0.0 | 86.72 Neigh | 0.013257 | 0.013257 | 0.013257 | 0.0 | 1.67 Comm | 0.022609 | 0.022609 | 0.022609 | 0.0 | 2.86 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.0683 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 75875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75875 -389.64625 -389.64625 -22.729238 -36.360502 11.922926 -43.750139 -389.64625 0 75900 -389.64627 -389.64627 2.7255608 3.3749923 1.7369448 3.0647454 -389.64627 0 76000 -389.64627 -389.64627 0.1897842 0.24270741 0.17337698 0.15326822 -389.64627 0 76100 -389.64627 -389.64627 0.0010398289 0.0024223227 0.00030452789 0.0003926362 -389.64627 0 76200 -389.64627 -389.64627 6.8126417e-07 1.6708453e-06 1.4648412e-06 -1.091894e-06 -389.64627 0 76300 -389.64627 -389.64627 9.5878883e-09 2.3563842e-08 -3.71987e-07 3.7718682e-07 -389.64627 0 76400 -389.64627 -389.64627 1.0650631e-08 -5.6651439e-10 2.0410734e-09 3.0477335e-08 -389.64627 0 76500 -389.64627 -389.64627 -1.5806079e-09 -3.8078178e-09 -6.9460423e-09 6.0120364e-09 -389.64627 0 76524 -389.64627 -389.64627 1.7458488e-10 -1.4095639e-09 3.8302124e-09 -1.8968939e-09 -389.64627 0 Loop time of 0.632721 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 = -389.646250604 -389.646270079 -389.646270079 Force two-norm initial, final = 0.0708899 6.50722e-12 Force max component initial, final = 0.052654 4.60938e-12 Final line search alpha, max atom move = 1 4.60938e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55525 | 0.55525 | 0.55525 | 0.0 | 87.76 Neigh | 0.0032287 | 0.0032287 | 0.0032287 | 0.0 | 0.51 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 2.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.05539 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 76524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76524 -389.63594 -389.63594 29.728609 12.426664 19.366384 57.392779 -389.63594 0 76600 -389.63597 -389.63597 -0.1042817 0.024211109 -0.36059892 0.02354273 -389.63597 0 76700 -389.63597 -389.63597 -0.28184569 -0.057517929 -0.30614118 -0.48187797 -389.63597 0 76800 -389.63597 -389.63597 -0.19059189 -0.33649465 -0.17828043 -0.057000604 -389.63597 0 76900 -389.63597 -389.63597 -0.0037054043 -0.029164855 0.0091478085 0.0089008337 -389.63597 0 77000 -389.63597 -389.63597 -7.3255799e-05 -8.2783836e-05 -9.9681512e-05 -3.7302049e-05 -389.63597 0 77024 -389.63597 -389.63597 -2.1072475e-06 3.8326202e-06 -6.5346528e-06 -3.6197099e-06 -389.63597 0 Loop time of 0.495524 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.635940654 -389.635973029 -389.635973029 Force two-norm initial, final = 0.0759985 8.93371e-08 Force max component initial, final = 0.0690712 2.11505e-08 Final line search alpha, max atom move = 1 2.11505e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43204 | 0.43204 | 0.43204 | 0.0 | 87.19 Neigh | 0.005583 | 0.005583 | 0.005583 | 0.0 | 1.13 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 2.81 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.10 Other | | 0.04338 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 77024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77024 -389.6222 -389.6222 38.122343 3.7317004 36.615061 74.020269 -389.6222 0 77100 -389.62226 -389.62226 -1.0132831 -0.67491075 -1.5266622 -0.83827634 -389.62226 0 77200 -389.62226 -389.62226 0.054043884 0.060848306 0.052568446 0.0487149 -389.62226 0 77300 -389.62226 -389.62226 0.00016059617 0.00039018165 -0.0018873748 0.0019789817 -389.62226 0 77334 -389.62226 -389.62226 4.7607597e-05 0.00011257305 -0.00010624314 0.00013649287 -389.62226 0 Loop time of 0.330364 on 1 procs for 310 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 = -389.622198439 -389.622256056 -389.622256056 Force two-norm initial, final = 0.10166 1.05646e-06 Force max component initial, final = 0.0890854 2.51737e-07 Final line search alpha, max atom move = 1 2.51737e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27875 | 0.27875 | 0.27875 | 0.0 | 84.38 Neigh | 0.012684 | 0.012684 | 0.012684 | 0.0 | 3.84 Comm | 0.0097766 | 0.0097766 | 0.0097766 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.10 Other | | 0.02872 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 77334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77334 -389.59325 -389.59325 87.747559 38.522477 53.744901 170.9753 -389.59325 0 77400 -389.59352 -389.59352 -1.077403 -0.041715234 -1.7006208 -1.4898729 -389.59352 0 77500 -389.59353 -389.59353 -2.0392233 -1.1009824 -3.2941002 -1.7225873 -389.59353 0 77600 -389.59353 -389.59353 -0.93084845 -0.2884766 -1.4206697 -1.0833991 -389.59353 0 77700 -389.59353 -389.59353 0.20647865 0.10916789 0.076022984 0.43424508 -389.59353 0 77800 -389.59353 -389.59353 -0.00041883914 -0.00026283957 -8.285678e-05 -0.00091082107 -389.59353 0 77900 -389.59353 -389.59353 -0.00010456579 -0.00015088722 -6.8035937e-05 -9.4774226e-05 -389.59353 0 78000 -389.59353 -389.59353 -4.6340116e-06 -4.2297854e-06 -4.615173e-06 -5.0570763e-06 -389.59353 0 78100 -389.59353 -389.59353 2.5539438e-09 2.5712853e-08 1.8591827e-08 -3.6642849e-08 -389.59353 0 78200 -389.59353 -389.59353 -7.3018926e-09 -2.7094497e-08 1.6986564e-08 -1.1797745e-08 -389.59353 0 78274 -389.59353 -389.59353 2.2054304e-09 4.3409375e-09 3.490422e-10 1.9263115e-09 -389.59353 0 Loop time of 0.930843 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.593247684 -389.593529957 -389.593529957 Force two-norm initial, final = 0.224966 6.95934e-12 Force max component initial, final = 0.205784 5.22544e-12 Final line search alpha, max atom move = 1 5.22544e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80334 | 0.80334 | 0.80334 | 0.0 | 86.30 Neigh | 0.018665 | 0.018665 | 0.018665 | 0.0 | 2.01 Comm | 0.026689 | 0.026689 | 0.026689 | 0.0 | 2.87 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.08105 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 78274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78274 -389.55455 -389.55455 126.97597 67.574531 63.104655 250.24873 -389.55455 0 78300 -389.55504 -389.55504 12.386544 18.103423 11.074594 7.9816154 -389.55504 0 78400 -389.55514 -389.55514 -1.5221303 -1.2015922 -1.3816383 -1.9831605 -389.55514 0 78500 -389.55514 -389.55514 -0.55790797 -1.0839906 -0.90793858 0.31820527 -389.55514 0 78600 -389.55514 -389.55514 -0.27143822 -0.40654887 0.016736432 -0.42450221 -389.55514 0 78700 -389.55514 -389.55514 0.067731374 0.058776099 0.031862423 0.1125556 -389.55514 0 78800 -389.55514 -389.55514 -8.6992385e-05 0.0014363618 -0.0019940694 0.0002967304 -389.55514 0 78900 -389.55514 -389.55514 2.2482742e-06 -2.5599937e-06 1.0451723e-05 -1.1469066e-06 -389.55514 0 79000 -389.55514 -389.55514 -1.2188012e-07 -3.8781578e-07 3.6941656e-07 -3.4724114e-07 -389.55514 0 79100 -389.55514 -389.55514 2.773817e-08 2.5333011e-08 2.5675324e-08 3.2206177e-08 -389.55514 0 79150 -389.55514 -389.55514 -8.4329585e-10 8.7392708e-10 -5.2633096e-09 1.859495e-09 -389.55514 0 Loop time of 0.883761 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554552027 -389.55513766 -389.55513766 Force two-norm initial, final = 0.326717 1.10009e-11 Force max component initial, final = 0.301231 6.33721e-12 Final line search alpha, max atom move = 1 6.33721e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7618 | 0.7618 | 0.7618 | 0.0 | 86.20 Neigh | 0.018197 | 0.018197 | 0.018197 | 0.0 | 2.06 Comm | 0.025415 | 0.025415 | 0.025415 | 0.0 | 2.88 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.10 Other | | 0.07728 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 79150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79150 -389.51169 -389.51169 153.28388 87.256058 64.280734 308.31485 -389.51169 0 79200 -389.5125 -389.5125 -5.495398 -8.5984789 0.10043891 -7.9881541 -389.5125 0 79300 -389.51256 -389.51256 -0.55547465 -1.9595539 1.4823931 -1.1892632 -389.51256 0 79400 -389.51256 -389.51256 -0.5595677 0.13282429 -2.1842141 0.37268668 -389.51256 0 79500 -389.51256 -389.51256 -0.417684 -0.41713376 -0.33954938 -0.49636884 -389.51256 0 79600 -389.51256 -389.51256 -0.00099601356 -0.016816684 0.1108896 -0.097060957 -389.51256 0 79700 -389.51256 -389.51256 0.011287519 0.010628801 0.013104551 0.010129206 -389.51256 0 79800 -389.51256 -389.51256 8.2728687e-05 -0.00023545514 9.733351e-05 0.00038630769 -389.51256 0 79900 -389.51256 -389.51256 0.00050857467 0.00051224102 0.00050857064 0.00050491235 -389.51256 0 79992 -389.51256 -389.51256 -5.5294907e-10 -7.1279805e-09 -2.0124251e-10 5.6703758e-09 -389.51256 0 Loop time of 0.849412 on 1 procs for 842 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 = -389.511694398 -389.512563394 -389.512563394 Force two-norm initial, final = 0.399499 3.35218e-11 Force max component initial, final = 0.371192 8.58344e-12 Final line search alpha, max atom move = 1 8.58344e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72451 | 0.72451 | 0.72451 | 0.0 | 85.30 Neigh | 0.026646 | 0.026646 | 0.026646 | 0.0 | 3.14 Comm | 0.024643 | 0.024643 | 0.024643 | 0.0 | 2.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.07267 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 79992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79992 -389.46972 -389.46972 165.04351 94.811368 58.653075 341.6661 -389.46972 0 80000 -389.47025 -389.47025 -37.452805 -36.332765 -36.832327 -39.193324 -389.47025 0 80100 -389.47074 -389.47074 -0.1281524 0.76968244 -0.75097267 -0.40316699 -389.47074 0 80200 -389.47076 -389.47076 3.7211375 2.5899599 3.7737362 4.7997163 -389.47076 0 80300 -389.47076 -389.47076 0.0017143514 0.096941708 -0.05243537 -0.039363283 -389.47076 0 80400 -389.47076 -389.47076 7.8404403e-07 -3.4873584e-05 -7.8714089e-06 4.5097125e-05 -389.47076 0 80500 -389.47076 -389.47076 -3.6288029e-09 2.6236241e-09 -1.9108597e-09 -1.1599173e-08 -389.47076 0 80600 -389.47076 -389.47076 -6.628041e-09 -6.2161615e-09 -6.9042463e-09 -6.7637154e-09 -389.47076 0 80699 -389.47076 -389.47076 -2.6867552e-09 -2.9601809e-09 -2.6366873e-09 -2.4633972e-09 -389.47076 0 Loop time of 0.703398 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469716075 -389.470755708 -389.470755708 Force two-norm initial, final = 0.438576 5.9475e-12 Force max component initial, final = 0.411436 3.56545e-12 Final line search alpha, max atom move = 1 3.56545e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59051 | 0.59051 | 0.59051 | 0.0 | 83.95 Neigh | 0.032144 | 0.032144 | 0.032144 | 0.0 | 4.57 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 2.99 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.05893 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 80699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80699 -389.43258 -389.43258 163.15242 89.645075 49.50522 350.30697 -389.43258 0 80700 -389.43263 -389.43263 -82.479595 -125.41815 -152.70191 30.681266 -389.43263 0 80800 -389.43361 -389.43361 2.6844182 -0.78522214 3.2496357 5.5888409 -389.43361 0 80900 -389.43362 -389.43362 1.5899062 0.29167858 3.9041462 0.5738938 -389.43362 0 81000 -389.43362 -389.43362 2.7669158 1.2523299 2.0943461 4.9540713 -389.43362 0 81100 -389.43363 -389.43363 -4.5542688 -3.3677253 -6.9890993 -3.3059818 -389.43363 0 81200 -389.43363 -389.43363 -0.37225969 0.061795502 -0.77189189 -0.40668267 -389.43363 0 81300 -389.43363 -389.43363 -0.1241896 -0.12487655 -0.10901214 -0.13868009 -389.43363 0 81400 -389.43363 -389.43363 -0.25021384 -0.44515262 0.052245355 -0.35773427 -389.43363 0 81500 -389.43363 -389.43363 -1.5125045e-05 0.00028237616 -0.0012204683 0.00089271703 -389.43363 0 81600 -389.43363 -389.43363 4.330372e-05 0.00019455245 -6.3318332e-05 -1.3229567e-06 -389.43363 0 81700 -389.43363 -389.43363 -1.2692879e-07 -7.8083072e-08 -2.2508126e-07 -7.7622036e-08 -389.43363 0 81794 -389.43363 -389.43363 6.8719265e-10 2.7447182e-09 -9.0816578e-10 2.2502551e-10 -389.43363 0 Loop time of 1.08133 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432582946 -389.433630187 -389.433630187 Force two-norm initial, final = 0.444559 4.56021e-12 Force max component initial, final = 0.421947 3.30677e-12 Final line search alpha, max atom move = 1 3.30677e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92735 | 0.92735 | 0.92735 | 0.0 | 85.76 Neigh | 0.029957 | 0.029957 | 0.029957 | 0.0 | 2.77 Comm | 0.030991 | 0.030991 | 0.030991 | 0.0 | 2.87 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.09 Other | | 0.09181 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 81794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81794 -389.40293 -389.40293 150.23757 73.522657 40.261051 336.92901 -389.40293 0 81800 -389.40336 -389.40336 -89.823984 -162.84086 -140.51971 33.888611 -389.40336 0 81900 -389.40383 -389.40383 -0.4122389 -0.77288209 0.24435473 -0.70818934 -389.40383 0 82000 -389.40384 -389.40384 -2.1708817 -2.6433243 -1.4775388 -2.3917821 -389.40384 0 82100 -389.40384 -389.40384 0.09832969 0.57378487 0.072420623 -0.35121642 -389.40384 0 82200 -389.40384 -389.40384 -0.16737466 0.057643001 -0.39827609 -0.16149088 -389.40384 0 82300 -389.40384 -389.40384 -0.0024324074 -0.0039446277 -0.0019512888 -0.0014013057 -389.40384 0 82400 -389.40384 -389.40384 0.00053301869 0.00054817211 0.00052239363 0.00052849034 -389.40384 0 82500 -389.40384 -389.40384 7.9974881e-05 8.0390749e-05 8.0726205e-05 7.8807689e-05 -389.40384 0 82600 -389.40384 -389.40384 -9.4198161e-08 -8.5554723e-08 -8.2888955e-08 -1.141508e-07 -389.40384 0 82700 -389.40384 -389.40384 8.8246708e-10 1.0763134e-09 1.4153735e-10 1.4295504e-09 -389.40384 0 82753 -389.40384 -389.40384 1.0897063e-09 5.5535012e-10 3.2701193e-09 -5.5635037e-10 -389.40384 0 Loop time of 0.974746 on 1 procs for 959 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402934337 -389.403836994 -389.403836994 Force two-norm initial, final = 0.422049 4.32335e-12 Force max component initial, final = 0.405938 3.94158e-12 Final line search alpha, max atom move = 1 3.94158e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83409 | 0.83409 | 0.83409 | 0.0 | 85.57 Neigh | 0.026683 | 0.026683 | 0.026683 | 0.0 | 2.74 Comm | 0.028183 | 0.028183 | 0.028183 | 0.0 | 2.89 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.08463 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 53 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82753 -389.38218 -389.38218 130.47901 50.702153 34.000538 306.73433 -389.38218 0 82800 -389.38278 -389.38278 -16.030673 -37.322468 29.127878 -39.897428 -389.38278 0 82900 -389.38285 -389.38285 1.0741346 1.7243568 0.55208755 0.94595942 -389.38285 0 83000 -389.38285 -389.38285 0.036009019 0.041861555 0.082289526 -0.016124024 -389.38285 0 83100 -389.38285 -389.38285 0.060406631 0.10090212 -0.030100281 0.11041805 -389.38285 0 83200 -389.38285 -389.38285 0.029809838 0.035517384 0.044557186 0.0093549455 -389.38285 0 83300 -389.38285 -389.38285 0.0075537352 0.014189274 0.0065685991 0.0019033322 -389.38285 0 83400 -389.38285 -389.38285 -0.0012902227 0.016152687 0.00056340178 -0.020586757 -389.38285 0 83500 -389.38285 -389.38285 0.001851477 0.0018567569 0.0018855156 0.0018121587 -389.38285 0 83600 -389.38285 -389.38285 -1.4481831e-06 -1.1843915e-06 -1.4928653e-06 -1.6672924e-06 -389.38285 0 83622 -389.38285 -389.38285 -1.197642e-08 -2.4419846e-08 -5.3817332e-09 -6.127682e-09 -389.38285 0 Loop time of 0.909312 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382180541 -389.382852082 -389.382852082 Force two-norm initial, final = 0.379351 3.54287e-11 Force max component initial, final = 0.369649 2.94351e-11 Final line search alpha, max atom move = 1 2.94351e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77862 | 0.77862 | 0.77862 | 0.0 | 85.63 Neigh | 0.02438 | 0.02438 | 0.02438 | 0.0 | 2.68 Comm | 0.026127 | 0.026127 | 0.026127 | 0.0 | 2.87 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.09 Other | | 0.07914 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 83622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83622 -389.37073 -389.37073 105.52284 23.05108 30.451944 263.06549 -389.37073 0 83700 -389.37115 -389.37115 3.2520398 2.6265005 3.2103838 3.9192351 -389.37115 0 83800 -389.37115 -389.37115 -0.11266002 -0.2587856 -0.11295453 0.033760083 -389.37115 0 83900 -389.37115 -389.37115 -0.015828961 -0.18144737 -0.022300737 0.15626123 -389.37115 0 84000 -389.37115 -389.37115 -0.00039728016 -0.0079874006 0.0063513647 0.00044419547 -389.37115 0 84100 -389.37115 -389.37115 5.9017253e-05 0.00014556747 7.2979425e-05 -4.1495132e-05 -389.37115 0 84200 -389.37115 -389.37115 5.3605159e-06 5.3241428e-06 5.6663227e-06 5.0910822e-06 -389.37115 0 84300 -389.37115 -389.37115 2.4233025e-07 2.2180053e-07 2.323505e-07 2.7283971e-07 -389.37115 0 84400 -389.37115 -389.37115 1.1655701e-08 9.9173797e-09 1.0231735e-08 1.4817989e-08 -389.37115 0 84423 -389.37115 -389.37115 7.2395569e-10 -1.0180038e-09 -4.0326599e-09 7.2225309e-09 -389.37115 0 Loop time of 0.820823 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370725779 -389.371154752 -389.371154752 Force two-norm initial, final = 0.321895 1.89438e-11 Force max component initial, final = 0.317092 8.70459e-12 Final line search alpha, max atom move = 1 8.70459e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70604 | 0.70604 | 0.70604 | 0.0 | 86.02 Neigh | 0.020155 | 0.020155 | 0.020155 | 0.0 | 2.46 Comm | 0.023378 | 0.023378 | 0.023378 | 0.0 | 2.85 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.09 Other | | 0.07033 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 84423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84423 -389.36818 -389.36818 77.40736 -6.9033244 28.516777 210.60863 -389.36818 0 84500 -389.36841 -389.36841 -2.4598531 8.0296467 -18.767793 3.3585866 -389.36841 0 84600 -389.36842 -389.36842 -0.87792731 -1.1582253 -1.5160997 0.040543023 -389.36842 0 84700 -389.36842 -389.36842 -0.56787081 0.37350883 -0.84315574 -1.2339655 -389.36842 0 84800 -389.36842 -389.36842 0.023684747 0.095903611 0.074531077 -0.099380447 -389.36842 0 84900 -389.36842 -389.36842 -0.025945205 -0.029869739 -0.014781646 -0.033184232 -389.36842 0 85000 -389.36842 -389.36842 0.00062705567 0.00026200507 0.00069812679 0.00092103514 -389.36842 0 85100 -389.36842 -389.36842 -1.7137823e-07 1.7681086e-06 -2.1354038e-06 -1.4683944e-07 -389.36842 0 85200 -389.36842 -389.36842 3.3407704e-08 4.3005655e-08 2.0486314e-08 3.6731143e-08 -389.36842 0 85287 -389.36842 -389.36842 -3.9094419e-09 -1.9423417e-09 -6.4839463e-09 -3.3020379e-09 -389.36842 0 Loop time of 0.867039 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368176828 -389.368420616 -389.368420616 Force two-norm initial, final = 0.257636 1.09655e-11 Force max component initial, final = 0.253907 7.81845e-12 Final line search alpha, max atom move = 1 7.81845e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74435 | 0.74435 | 0.74435 | 0.0 | 85.85 Neigh | 0.023241 | 0.023241 | 0.023241 | 0.0 | 2.68 Comm | 0.024702 | 0.024702 | 0.024702 | 0.0 | 2.85 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.09 Other | | 0.0738 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 53 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 : 85287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85287 -389.37353 -389.37353 48.330162 -36.121737 26.677734 154.43449 -389.37353 0 85300 -389.37362 -389.37362 4.3038457 6.398333 4.6506178 1.8625862 -389.37362 0 85400 -389.37368 -389.37368 0.60724363 0.82806571 0.67074632 0.32291886 -389.37368 0 85500 -389.37368 -389.37368 1.6324883 1.8031748 3.2430476 -0.14875752 -389.37368 0 85600 -389.37368 -389.37368 0.56142641 1.3543172 -0.085327492 0.4152895 -389.37368 0 85700 -389.37368 -389.37368 -0.015223811 -0.021889091 -0.023272048 -0.00051029498 -389.37368 0 85800 -389.37368 -389.37368 0.0011293236 -0.0095268642 -0.016800343 0.029715178 -389.37368 0 85900 -389.37368 -389.37368 1.6804312e-05 0.0004014402 -7.4868332e-05 -0.00027615893 -389.37368 0 86000 -389.37368 -389.37368 -0.00012889473 -0.00012102306 -0.00013298544 -0.00013267568 -389.37368 0 86100 -389.37368 -389.37368 1.237214e-09 1.0539628e-09 1.5948933e-09 1.062786e-09 -389.37368 0 86200 -389.37368 -389.37368 5.5337414e-09 -3.7830508e-09 9.9701634e-09 1.0414112e-08 -389.37368 0 86300 -389.37368 -389.37368 2.2570083e-08 1.9225309e-08 2.7352217e-08 2.1132722e-08 -389.37368 0 86385 -389.37368 -389.37368 -1.4127011e-08 -2.076613e-08 -1.052483e-08 -1.1090073e-08 -389.37368 0 Loop time of 1.0762 on 1 procs for 1098 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373532343 -389.37367926 -389.37367926 Force two-norm initial, final = 0.196285 3.15385e-11 Force max component initial, final = 0.186208 2.50431e-11 Final line search alpha, max atom move = 1 2.50431e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93672 | 0.93672 | 0.93672 | 0.0 | 87.04 Neigh | 0.015359 | 0.015359 | 0.015359 | 0.0 | 1.43 Comm | 0.030273 | 0.030273 | 0.030273 | 0.0 | 2.81 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.10 Other | | 0.09252 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 86385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86385 -389.38524 -389.38524 20.963466 -60.961171 24.356577 99.494991 -389.38524 0 86400 -389.38535 -389.38535 -7.5250867 -12.046159 -1.4872967 -9.0418044 -389.38535 0 86500 -389.38536 -389.38536 -1.0198939 -0.020749349 -1.2419126 -1.7970198 -389.38536 0 86600 -389.38537 -389.38537 -0.93520684 -0.31125222 -1.4057191 -1.0886492 -389.38537 0 86700 -389.38537 -389.38537 -0.59669288 -0.19075596 -1.0437425 -0.55558013 -389.38537 0 86800 -389.38537 -389.38537 -0.10802671 -0.2160908 -0.08737571 -0.020613633 -389.38537 0 86900 -389.38537 -389.38537 -0.018307286 0.018611936 -0.05421995 -0.019313844 -389.38537 0 87000 -389.38537 -389.38537 -0.015065335 -0.025797958 -0.044190344 0.024792297 -389.38537 0 87100 -389.38537 -389.38537 -4.0231786e-05 6.7853994e-06 -0.0018941457 0.001766665 -389.38537 0 87200 -389.38537 -389.38537 -3.3587958e-05 -8.4503624e-05 -4.8656755e-05 3.2396506e-05 -389.38537 0 87300 -389.38537 -389.38537 7.4408022e-08 7.615015e-08 4.9866068e-08 9.7207847e-08 -389.38537 0 87347 -389.38537 -389.38537 -3.1542873e-09 -2.6112057e-09 -2.2055991e-09 -4.6460569e-09 -389.38537 0 Loop time of 0.957587 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 = -389.385241762 -389.385366485 -389.385366485 Force two-norm initial, final = 0.148704 1.15199e-11 Force max component initial, final = 0.119974 5.60181e-12 Final line search alpha, max atom move = 1 5.60181e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84074 | 0.84074 | 0.84074 | 0.0 | 87.80 Neigh | 0.0040512 | 0.0040512 | 0.0040512 | 0.0 | 0.42 Comm | 0.026666 | 0.026666 | 0.026666 | 0.0 | 2.78 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.08498 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 87347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87347 -389.40113 -389.40113 -1.4471502 -77.557855 22.868422 50.347982 -389.40113 0 87400 -389.40127 -389.40127 0.087794014 -0.02705427 0.19616791 0.094268399 -389.40127 0 87500 -389.40127 -389.40127 -0.079641285 -0.074334969 -0.080002211 -0.084586675 -389.40127 0 87586 -389.40127 -389.40127 0.00015577444 0.00019263903 0.00057999637 -0.0003053121 -389.40127 0 Loop time of 0.24054 on 1 procs for 239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401131326 -389.401265652 -389.401265652 Force two-norm initial, final = 0.122608 4.18064e-06 Force max component initial, final = 0.0935247 8.23174e-07 Final line search alpha, max atom move = 1 8.23174e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20507 | 0.20507 | 0.20507 | 0.0 | 85.26 Neigh | 0.0074704 | 0.0074704 | 0.0074704 | 0.0 | 3.11 Comm | 0.006917 | 0.006917 | 0.006917 | 0.0 | 2.88 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.09 Other | | 0.02082 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87586 -389.41833 -389.41833 -17.337612 -85.177463 22.847469 10.317159 -389.41833 0 87600 -389.41846 -389.41846 20.687795 21.783507 20.022792 20.257087 -389.41846 0 87700 -389.41846 -389.41846 7.7461528e-05 0.00019922105 9.8209278e-05 -6.5045741e-05 -389.41846 0 87714 -389.41846 -389.41846 0.00022207149 0.00022691791 0.00022195995 0.00021733661 -389.41846 0 Loop time of 0.122586 on 1 procs for 128 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 = -389.418331387 -389.418464069 -389.418464069 Force two-norm initial, final = 0.115053 5.36096e-07 Force max component initial, final = 0.102712 2.73659e-07 Final line search alpha, max atom move = 1 2.73659e-07 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10701 | 0.10701 | 0.10701 | 0.0 | 87.30 Neigh | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 1.28 Comm | 0.0034161 | 0.0034161 | 0.0034161 | 0.0 | 2.79 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.03 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.11 Other | | 0.01041 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 87714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87714 -389.43333 -389.43333 -23.02523 -80.737391 26.289722 -14.628021 -389.43333 0 87800 -389.43343 -389.43343 0.039417556 -0.034466771 0.1591667 -0.0064472653 -389.43343 0 87900 -389.43343 -389.43343 0.00031309466 -0.00070821788 0.0025337115 -0.00088620963 -389.43343 0 88000 -389.43343 -389.43343 6.1262468e-05 8.9616122e-05 0.00017503602 -8.086474e-05 -389.43343 0 88100 -389.43343 -389.43343 1.4081997e-06 -9.1873616e-06 9.8880667e-06 3.5238942e-06 -389.43343 0 88118 -389.43343 -389.43343 8.6240922e-08 8.23781e-07 6.0286126e-07 -1.1679195e-06 -389.43343 0 Loop time of 0.393985 on 1 procs for 404 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 = -389.433329278 -389.433425399 -389.433425399 Force two-norm initial, final = 0.109447 2.02144e-09 Force max component initial, final = 0.097355 1.40825e-09 Final line search alpha, max atom move = 1 1.40825e-09 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34679 | 0.34679 | 0.34679 | 0.0 | 88.02 Neigh | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.21 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 2.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.10 Other | | 0.03493 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88118 -389.44223 -389.44223 -16.825132 -64.022315 33.839383 -20.292463 -389.44223 0 88200 -389.44227 -389.44227 0.44765409 0.66086769 -0.18685424 0.86894881 -389.44227 0 88300 -389.44227 -389.44227 -0.0015476337 -0.0016324823 -0.0017995072 -0.0012109115 -389.44227 0 88400 -389.44227 -389.44227 -1.330589e-05 0.00010093967 1.8439583e-05 -0.00015929692 -389.44227 0 88500 -389.44227 -389.44227 1.0384168e-08 -5.9568377e-08 1.0868086e-07 -1.7959976e-08 -389.44227 0 88600 -389.44227 -389.44227 3.0684346e-09 2.9220086e-09 9.1619135e-10 5.3671038e-09 -389.44227 0 88660 -389.44227 -389.44227 -4.5580098e-10 1.1434717e-09 6.1904864e-10 -3.1299233e-09 -389.44227 0 Loop time of 0.540268 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 = -389.442234863 -389.442270937 -389.442270937 Force two-norm initial, final = 0.0927156 4.43533e-12 Force max component initial, final = 0.0771966 3.77393e-12 Final line search alpha, max atom move = 1 3.77393e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47499 | 0.47499 | 0.47499 | 0.0 | 87.92 Neigh | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.35 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 2.76 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.04786 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 88660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88660 -389.44118 -389.44118 -0.031017276 -39.424398 45.712804 -6.3814577 -389.44118 0 88700 -389.44119 -389.44119 0.84838654 0.80699555 1.0036999 0.73446413 -389.44119 0 88800 -389.44119 -389.44119 -0.013014321 -0.012710642 -0.010195722 -0.016136599 -389.44119 0 88900 -389.44119 -389.44119 0.011806539 0.027401862 0.0088260234 -0.00080826978 -389.44119 0 89000 -389.44119 -389.44119 -4.7095471e-05 2.3321034e-05 -0.00012589188 -3.8715569e-05 -389.44119 0 89041 -389.44119 -389.44119 2.1154786e-06 2.0998783e-06 2.15978e-06 2.0867774e-06 -389.44119 0 Loop time of 0.398111 on 1 procs for 381 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 = -389.441182616 -389.441186957 -389.441186957 Force two-norm initial, final = 0.0732548 9.51969e-09 Force max component initial, final = 0.0551179 2.60394e-09 Final line search alpha, max atom move = 1 2.60394e-09 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35056 | 0.35056 | 0.35056 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 2.79 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.10 Other | | 0.03598 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89041 -389.42683 -389.42683 25.247866 -12.719148 61.890558 26.572187 -389.42683 0 89100 -389.42692 -389.42692 -0.16074972 -0.14457486 -0.23602512 -0.1016492 -389.42692 0 89200 -389.42692 -389.42692 -0.031099948 -0.10605286 0.011008585 0.0017444341 -389.42692 0 89300 -389.42692 -389.42692 -0.00088379366 -0.0019843537 -4.7864718e-05 -0.00061916254 -389.42692 0 89400 -389.42692 -389.42692 -1.0038564e-05 -8.9278413e-06 -6.7145262e-06 -1.4473325e-05 -389.42692 0 89500 -389.42692 -389.42692 8.3822734e-08 -3.7917157e-07 3.9442155e-07 2.3621822e-07 -389.42692 0 89507 -389.42692 -389.42692 -4.6873865e-08 -1.4262964e-07 2.3125399e-08 -2.1117356e-08 -389.42692 0 Loop time of 0.450032 on 1 procs for 466 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 = -389.426833673 -389.426917006 -389.426917006 Force two-norm initial, final = 0.0884107 1.89006e-10 Force max component initial, final = 0.0746241 1.71992e-10 Final line search alpha, max atom move = 1 1.71992e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39766 | 0.39766 | 0.39766 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 2.73 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.03953 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89507 -389.39692 -389.39692 56.120998 9.2471183 81.862174 77.253702 -389.39692 0 89600 -389.3973 -389.3973 -0.005642649 -0.0093899831 0.095919948 -0.10345791 -389.3973 0 89700 -389.3973 -389.3973 0.15985745 0.27737254 0.069367108 0.1328327 -389.3973 0 89800 -389.3973 -389.3973 0.12913713 0.13870625 -0.025134776 0.27383991 -389.3973 0 89900 -389.3973 -389.3973 0.30158171 0.34191743 0.48465795 0.078169734 -389.3973 0 90000 -389.3973 -389.3973 0.0012532749 0.0014098254 0.0016360303 0.00071396898 -389.3973 0 90100 -389.3973 -389.3973 0.00049727749 0.00041425114 0.0011339767 -5.639534e-05 -389.3973 0 90200 -389.3973 -389.3973 1.8722948e-06 2.9800106e-06 4.1040411e-06 -1.4671672e-06 -389.3973 0 90300 -389.3973 -389.3973 5.383919e-10 -1.7266338e-08 1.6196209e-11 1.8865317e-08 -389.3973 0 90333 -389.3973 -389.3973 5.385332e-09 1.1687857e-08 6.0274466e-09 -1.5593077e-09 -389.3973 0 Loop time of 0.820841 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396923578 -389.397301657 -389.397301657 Force two-norm initial, final = 0.150858 1.86158e-11 Force max component initial, final = 0.0987089 1.40956e-11 Final line search alpha, max atom move = 1 1.40956e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71495 | 0.71495 | 0.71495 | 0.0 | 87.10 Neigh | 0.010795 | 0.010795 | 0.010795 | 0.0 | 1.32 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 2.81 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.07103 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 90333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90333 -389.35078 -389.35078 90.386196 21.821633 104.56207 144.77488 -389.35078 0 90400 -389.35178 -389.35178 7.1250839 18.993549 -3.4528813 5.8345838 -389.35178 0 90500 -389.3518 -389.3518 -0.39885451 -0.00090343844 -0.51398429 -0.6816758 -389.3518 0 90600 -389.3518 -389.3518 0.0002625078 0.00065491111 0.0022209615 -0.0020883492 -389.3518 0 90700 -389.3518 -389.3518 1.1927008e-06 2.7590506e-05 3.0729829e-05 -5.4742233e-05 -389.3518 0 90800 -389.3518 -389.3518 -2.8560047e-09 -1.2892749e-08 -1.2237576e-09 5.5484923e-09 -389.3518 0 90839 -389.3518 -389.3518 5.635306e-09 8.9870934e-09 4.9297515e-09 2.989073e-09 -389.3518 0 Loop time of 0.508614 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 = -389.350783945 -389.351795189 -389.351795189 Force two-norm initial, final = 0.239676 1.79886e-11 Force max component initial, final = 0.174586 1.08408e-11 Final line search alpha, max atom move = 1 1.08408e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42912 | 0.42912 | 0.42912 | 0.0 | 84.37 Neigh | 0.020035 | 0.020035 | 0.020035 | 0.0 | 3.94 Comm | 0.015055 | 0.015055 | 0.015055 | 0.0 | 2.96 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.09 Other | | 0.04381 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 90839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90839 -389.28986 -389.28986 134.04072 41.524683 129.05045 231.54702 -389.28986 0 90900 -389.29198 -389.29198 -24.953224 -49.903696 -5.1450165 -19.810959 -389.29198 0 91000 -389.29201 -389.29201 -0.083187141 -0.14200322 -0.13757148 0.030013282 -389.29201 0 91100 -389.29201 -389.29201 -0.0036620085 -0.011592261 -0.0014140121 0.002020248 -389.29201 0 91183 -389.29201 -389.29201 0.0041892442 0.0052018966 0.0047281472 0.0026376887 -389.29201 0 Loop time of 0.335785 on 1 procs for 344 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289858354 -389.292005664 -389.292005664 Force two-norm initial, final = 0.353049 9.07441e-06 Force max component initial, final = 0.279274 6.27688e-06 Final line search alpha, max atom move = 1 6.27688e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.288 | 0.288 | 0.288 | 0.0 | 85.77 Neigh | 0.0097704 | 0.0097704 | 0.0097704 | 0.0 | 2.91 Comm | 0.0094593 | 0.0094593 | 0.0094593 | 0.0 | 2.82 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.10 Other | | 0.02817 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 91183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91183 -389.21835 -389.21835 189.66708 81.625623 153.50456 333.87106 -389.21835 0 91200 -389.22169 -389.22169 -10.753112 -8.4874438 -15.297515 -8.4743782 -389.22169 0 91300 -389.22227 -389.22227 -0.68714272 -0.67629739 0.16171462 -1.5468454 -389.22227 0 91400 -389.22229 -389.22229 -0.37435834 -1.0887152 0.24731847 -0.28167826 -389.22229 0 91500 -389.22229 -389.22229 -0.7704983 -0.58160399 -0.31151488 -1.418376 -389.22229 0 91600 -389.22229 -389.22229 0.46604458 0.62860203 0.49284421 0.2766875 -389.22229 0 91700 -389.22229 -389.22229 -0.018189332 -0.043328418 0.0023044978 -0.013544076 -389.22229 0 91800 -389.22229 -389.22229 -0.010042101 0.026630577 0.0768403 -0.13359718 -389.22229 0 91900 -389.22229 -389.22229 4.3850209e-05 0.00097420115 -7.8577245e-05 -0.00076407328 -389.22229 0 91945 -389.22229 -389.22229 -0.00086906963 -0.0028056604 0.00019351475 4.9367513e-06 -389.22229 0 Loop time of 0.77784 on 1 procs for 762 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 = -389.218345554 -389.222288266 -389.222288266 Force two-norm initial, final = 0.488678 5.17904e-06 Force max component initial, final = 0.402801 3.38696e-06 Final line search alpha, max atom move = 1 3.38696e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65624 | 0.65624 | 0.65624 | 0.0 | 84.37 Neigh | 0.032817 | 0.032817 | 0.032817 | 0.0 | 4.22 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 2.93 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.06511 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 73 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 : 91945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91945 -389.1435 -389.1435 251.62402 138.55709 174.50896 441.80601 -389.1435 0 92000 -389.14937 -389.14937 -18.996078 -0.72048085 -34.908526 -21.359226 -389.14937 0 92100 -389.14988 -389.14988 4.4703502 3.6698846 4.8044371 4.9367291 -389.14988 0 92200 -389.14989 -389.14989 1.8613204 0.22237338 3.2182775 2.1433102 -389.14989 0 92300 -389.14989 -389.14989 -0.12635598 -0.73025988 0.3501433 0.0010486254 -389.14989 0 92400 -389.14989 -389.14989 -0.3065304 -0.34671681 -0.3362055 -0.23666888 -389.14989 0 92500 -389.14989 -389.14989 -3.2003425e-05 -0.00032360681 0.00072593969 -0.00049834315 -389.14989 0 92600 -389.14989 -389.14989 0.00030845114 0.00036263001 0.00019490126 0.00036782216 -389.14989 0 92700 -389.14989 -389.14989 1.153488e-06 1.2020076e-06 1.1370905e-06 1.121366e-06 -389.14989 0 92800 -389.14989 -389.14989 7.9820199e-09 1.2131976e-08 1.0528828e-08 1.2852554e-09 -389.14989 0 92839 -389.14989 -389.14989 -5.8543935e-09 -1.7694889e-08 8.8081137e-09 -8.6764048e-09 -389.14989 0 Loop time of 0.899763 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143496255 -389.149893943 -389.149893943 Force two-norm initial, final = 0.634921 2.75439e-11 Force max component initial, final = 0.53324 2.13734e-11 Final line search alpha, max atom move = 1 2.13734e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75403 | 0.75403 | 0.75403 | 0.0 | 83.80 Neigh | 0.044077 | 0.044077 | 0.044077 | 0.0 | 4.90 Comm | 0.02666 | 0.02666 | 0.02666 | 0.0 | 2.96 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.09 Other | | 0.07404 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 92839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92839 -389.07499 -389.07499 312.08664 206.62883 187.79457 541.83651 -389.07499 0 92900 -389.08345 -389.08345 -35.29358 -15.682524 -56.769173 -33.429043 -389.08345 0 93000 -389.08414 -389.08414 1.2667853 1.1134662 0.33066511 2.3562246 -389.08414 0 93100 -389.08415 -389.08415 1.4986465 1.254828 0.96880345 2.2723081 -389.08415 0 93200 -389.08415 -389.08415 10.722632 10.930729 8.1241817 13.112985 -389.08415 0 93300 -389.08415 -389.08415 0.05408213 0.17466467 0.073328101 -0.085746388 -389.08415 0 93400 -389.08415 -389.08415 0.02385672 -0.10146588 0.042082793 0.13095325 -389.08415 0 93500 -389.08415 -389.08415 0.0041389887 0.0008623805 0.011004992 0.00054959398 -389.08415 0 93600 -389.08415 -389.08415 7.8750545e-05 -0.00035159391 -0.00025474049 0.00084258603 -389.08415 0 93700 -389.08415 -389.08415 -0.00095788122 -0.00092520169 -0.00077378941 -0.0011746526 -389.08415 0 93800 -389.08415 -389.08415 9.4010771e-08 -1.9302052e-07 -5.621604e-07 1.0372132e-06 -389.08415 0 93900 -389.08415 -389.08415 1.4047765e-09 4.7759289e-08 -3.4494887e-08 -9.0500721e-09 -389.08415 0 93917 -389.08415 -389.08415 5.5114558e-09 1.3966912e-08 1.3859146e-08 -1.1291691e-08 -389.08415 0 Loop time of 1.12458 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 = -389.074994283 -389.084154795 -389.084154795 Force two-norm initial, final = 0.774544 4.54498e-11 Force max component initial, final = 0.654355 1.68825e-11 Final line search alpha, max atom move = 1 1.68825e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95294 | 0.95294 | 0.95294 | 0.0 | 84.74 Neigh | 0.042227 | 0.042227 | 0.042227 | 0.0 | 3.75 Comm | 0.032629 | 0.032629 | 0.032629 | 0.0 | 2.90 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.09 Other | | 0.09549 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 89 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 : 93917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93917 -389.02291 -389.02291 360.56851 276.07532 189.06333 616.56688 -389.02291 0 94000 -389.03396 -389.03396 2.0473838 -18.785238 1.9295932 22.997796 -389.03396 0 94100 -389.03422 -389.03422 0.80621828 -1.9800827 0.17601287 4.2227246 -389.03422 0 94200 -389.03422 -389.03422 -0.48344356 -0.97957752 -0.46317907 -0.0075740928 -389.03422 0 94300 -389.03422 -389.03422 -0.43122313 -1.5422248 0.58707513 -0.33851974 -389.03422 0 94400 -389.03422 -389.03422 -0.073760682 -0.076584635 -0.14244896 -0.0022484481 -389.03422 0 94500 -389.03422 -389.03422 0.050952175 0.049073661 0.040181251 0.063601614 -389.03422 0 94600 -389.03422 -389.03422 -0.058680903 -0.04575449 -0.062971894 -0.067316326 -389.03422 0 94700 -389.03422 -389.03422 -2.4143603e-05 -0.00063373254 -0.00055721341 0.0011185151 -389.03422 0 94800 -389.03422 -389.03422 -4.72328e-07 -2.6006517e-06 1.7955914e-06 -6.1192369e-07 -389.03422 0 94900 -389.03422 -389.03422 -4.7213753e-09 -1.8264005e-08 -1.8538994e-09 5.9537782e-09 -389.03422 0 94991 -389.03422 -389.03422 -4.6426286e-10 1.5641287e-10 -1.1201592e-09 -4.2904229e-10 -389.03422 0 Loop time of 1.09344 on 1 procs for 1074 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022912669 -389.034220826 -389.034220826 Force two-norm initial, final = 0.884154 2.14266e-12 Force max component initial, final = 0.745173 1.35496e-12 Final line search alpha, max atom move = 1 1.35496e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91866 | 0.91866 | 0.91866 | 0.0 | 84.02 Neigh | 0.049892 | 0.049892 | 0.049892 | 0.0 | 4.56 Comm | 0.03234 | 0.03234 | 0.03234 | 0.0 | 2.96 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.09 Other | | 0.09134 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 109 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94991 -388.99402 -388.99402 385.04914 331.93582 175.81211 647.39948 -388.99402 0 95000 -389.00202 -389.00202 -120.30019 -271.66321 -35.097082 -54.140266 -389.00202 0 95100 -389.00545 -389.00545 -20.455965 -2.8731172 -41.124149 -17.370628 -389.00545 0 95200 -389.00562 -389.00562 1.9510891 2.4292708 1.8487831 1.5752135 -389.00562 0 95300 -389.00562 -389.00562 1.3761124 1.4917422 1.4468624 1.1897325 -389.00562 0 95400 -389.00562 -389.00562 0.67739761 1.0542866 0.4923814 0.48552478 -389.00562 0 95500 -389.00562 -389.00562 0.0043452965 0.0018953901 0.013532851 -0.0023923518 -389.00562 0 95600 -389.00562 -389.00562 0.0020962348 0.0055924652 -0.0017496443 0.0024458835 -389.00562 0 95700 -389.00562 -389.00562 0.0018111735 0.001852892 0.0019541631 0.0016264654 -389.00562 0 95800 -389.00562 -389.00562 4.9854695e-09 -5.076713e-08 1.4551788e-07 -7.9794344e-08 -389.00562 0 95900 -389.00562 -389.00562 1.0013121e-07 4.7147364e-08 8.2335762e-08 1.7091049e-07 -389.00562 0 95955 -389.00562 -389.00562 -1.5237144e-09 -2.6553255e-10 1.5961265e-09 -5.901737e-09 -389.00562 0 Loop time of 1.00062 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 = -388.994016203 -389.005619726 -389.005619726 Force two-norm initial, final = 0.937022 9.18833e-12 Force max component initial, final = 0.783147 7.1394e-12 Final line search alpha, max atom move = 1 7.1394e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83671 | 0.83671 | 0.83671 | 0.0 | 83.62 Neigh | 0.04922 | 0.04922 | 0.04922 | 0.0 | 4.92 Comm | 0.029558 | 0.029558 | 0.029558 | 0.0 | 2.95 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.08393 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 95955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95955 -388.98818 -388.98818 377.46667 358.90496 149.67359 623.82146 -388.98818 0 96000 -388.99701 -388.99701 -74.819826 -86.988118 -19.370025 -118.10133 -388.99701 0 96100 -388.99778 -388.99778 7.252346 -11.388868 25.085821 8.0600851 -388.99778 0 96200 -388.99783 -388.99783 5.5010882 -2.6384623 7.9212449 11.220482 -388.99783 0 96300 -388.99785 -388.99785 2.160416 -0.25409174 5.5516129 1.1837268 -388.99785 0 96400 -388.99786 -388.99786 0.45259867 0.2453795 0.46794852 0.64446799 -388.99786 0 96500 -388.99786 -388.99786 0.747009 0.46695013 0.90437935 0.86969751 -388.99786 0 96600 -388.99786 -388.99786 0.25715367 0.25679754 0.13757493 0.37708855 -388.99786 0 96700 -388.99786 -388.99786 0.018307821 -0.046979947 0.058563724 0.043339686 -388.99786 0 96800 -388.99786 -388.99786 -0.0026793505 0.0026366127 -0.0051234284 -0.0055512359 -388.99786 0 96900 -388.99786 -388.99786 4.9246163e-06 -1.8746014e-05 1.2494625e-05 2.1025238e-05 -388.99786 0 97000 -388.99786 -388.99786 1.2564789e-06 3.2599145e-06 -7.9101187e-08 5.8862355e-07 -388.99786 0 97100 -388.99786 -388.99786 -8.1855661e-08 -6.9930996e-08 -6.5507373e-08 -1.1012861e-07 -388.99786 0 97200 -388.99786 -388.99786 3.6075465e-08 8.2145211e-08 -1.223495e-08 3.8316133e-08 -388.99786 0 97257 -388.99786 -388.99786 -3.2321603e-09 -4.975504e-09 -3.1756495e-09 -1.5453273e-09 -388.99786 0 Loop time of 1.40642 on 1 procs for 1302 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98818083 -388.997856109 -388.997856109 Force two-norm initial, final = 0.91539 1.27205e-11 Force max component initial, final = 0.755341 6.02857e-12 Final line search alpha, max atom move = 1 6.02857e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 81.66 Neigh | 0.097095 | 0.097095 | 0.097095 | 0.0 | 6.90 Comm | 0.043039 | 0.043039 | 0.043039 | 0.0 | 3.06 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.10 Other | | 0.1161 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 207 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 : 97257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97257 -388.99884 -388.99884 339.8533 350.44129 116.50785 552.61077 -388.99884 0 97300 -389.00498 -389.00498 -73.825373 19.824871 -115.239 -126.062 -389.00498 0 97400 -389.00534 -389.00534 -13.768581 -20.724676 -21.016554 0.43548623 -389.00534 0 97500 -389.0054 -389.0054 -9.7356174 -15.424336 -0.85508535 -12.92743 -389.0054 0 97600 -389.00545 -389.00545 -6.7915863 -1.0423957 -11.428883 -7.9034803 -389.00545 0 97700 -389.00549 -389.00549 -8.0925979 -10.497125 -6.9299394 -6.8507298 -389.00549 0 97800 -389.00549 -389.00549 -0.0015225358 0.00068006732 0.00018486694 -0.0054325417 -389.00549 0 97900 -389.00549 -389.00549 -0.00073164777 -0.0066904206 0.0028369675 0.0016585098 -389.00549 0 98000 -389.00549 -389.00549 8.9276214e-05 0.00031648015 -0.00016206103 0.00011340952 -389.00549 0 98100 -389.00549 -389.00549 -6.6563769e-08 -8.2829269e-08 -3.8189617e-08 -7.867242e-08 -389.00549 0 98168 -389.00549 -389.00549 1.8259109e-08 9.8240236e-09 2.0204367e-08 2.4748935e-08 -389.00549 0 Loop time of 1.07244 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998836412 -389.005486432 -389.005486432 Force two-norm initial, final = 0.824371 4.0722e-11 Force max component initial, final = 0.669697 2.99933e-11 Final line search alpha, max atom move = 1 2.99933e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80797 | 0.80797 | 0.80797 | 0.0 | 75.34 Neigh | 0.14423 | 0.14423 | 0.14423 | 0.0 | 13.45 Comm | 0.03629 | 0.03629 | 0.03629 | 0.0 | 3.38 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.08 Other | | 0.08284 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 314 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98168 -389.01749 -389.01749 281.82041 311.30725 82.488604 451.66538 -389.01749 0 98200 -389.02103 -389.02103 -6.7577006 2.4819263 -12.622253 -10.132775 -389.02103 0 98300 -389.02138 -389.02138 0.73528634 0.19366141 1.0551587 0.95703896 -389.02138 0 98400 -389.02138 -389.02138 1.9489714 2.1759046 3.0193875 0.65162217 -389.02138 0 98500 -389.02138 -389.02138 0.78462996 0.10937163 0.79925449 1.4452638 -389.02138 0 98600 -389.02138 -389.02138 0.099689381 -0.021395638 0.03092031 0.28954347 -389.02138 0 98700 -389.02138 -389.02138 0.056741431 0.065774054 0.086415618 0.018034622 -389.02138 0 98800 -389.02138 -389.02138 0.040996324 -0.021833223 0.021136994 0.1236852 -389.02138 0 98900 -389.02138 -389.02138 -0.0093825486 -0.0054119495 -0.0099980346 -0.012737662 -389.02138 0 99000 -389.02138 -389.02138 0.00034767081 -0.0047094338 0.0032359938 0.0025164524 -389.02138 0 99100 -389.02138 -389.02138 3.6351692e-07 8.7653101e-07 1.1706018e-06 -9.5658207e-07 -389.02138 0 99200 -389.02138 -389.02138 -2.8572928e-08 -3.4781476e-08 -2.1050396e-08 -2.9886911e-08 -389.02138 0 99300 -389.02138 -389.02138 7.0734547e-09 -6.3120209e-10 1.8165221e-08 3.6863449e-09 -389.02138 0 99308 -389.02138 -389.02138 5.9464501e-10 6.5167714e-10 5.7225205e-10 5.6000584e-10 -389.02138 0 Loop time of 1.16521 on 1 procs for 1140 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017492552 -389.021379597 -389.021379597 Force two-norm initial, final = 0.686075 2.5474e-12 Force max component initial, final = 0.547749 7.90552e-13 Final line search alpha, max atom move = 1 7.90552e-13 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99453 | 0.99453 | 0.99453 | 0.0 | 85.35 Neigh | 0.035788 | 0.035788 | 0.035788 | 0.0 | 3.07 Comm | 0.033417 | 0.033417 | 0.033417 | 0.0 | 2.87 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.10 Other | | 0.1001 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 99308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99308 -389.03716 -389.03716 212.50199 250.44838 50.989651 336.06794 -389.03716 0 99400 -389.03906 -389.03906 -9.2609373 -17.326713 1.1539794 -11.610078 -389.03906 0 99500 -389.03909 -389.03909 0.70412127 -1.0389804 -0.42285688 3.5742011 -389.03909 0 99600 -389.03909 -389.03909 0.10181143 0.14704901 0.089614925 0.06877035 -389.03909 0 99700 -389.03909 -389.03909 -0.015367552 -0.019554443 -0.030583739 0.004035527 -389.03909 0 99800 -389.03909 -389.03909 -0.0001843527 -0.0001586311 -0.00024758342 -0.00014684357 -389.03909 0 99900 -389.03909 -389.03909 -0.00011128074 -0.00012119555 -0.00010253111 -0.00011011557 -389.03909 0 100000 -389.03909 -389.03909 -5.0209089e-06 -5.2435513e-06 -2.4443635e-06 -7.3748117e-06 -389.03909 0 100100 -389.03909 -389.03909 2.0062598e-08 5.3291816e-08 -1.0870564e-08 1.7766541e-08 -389.03909 0 100168 -389.03909 -389.03909 3.5850315e-10 2.5688789e-09 1.4549059e-09 -2.9482753e-09 -389.03909 0 Loop time of 0.854802 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037163048 -389.039093368 -389.039093368 Force two-norm initial, final = 0.521215 7.69453e-12 Force max component initial, final = 0.407775 3.57743e-12 Final line search alpha, max atom move = 1 3.57743e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72308 | 0.72308 | 0.72308 | 0.0 | 84.59 Neigh | 0.033781 | 0.033781 | 0.033781 | 0.0 | 3.95 Comm | 0.02509 | 0.02509 | 0.02509 | 0.0 | 2.94 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.07192 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 100168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100168 -389.05295 -389.05295 139.07668 177.11529 23.15812 216.95665 -389.05295 0 100200 -389.05364 -389.05364 -5.3776034 13.634696 -8.1040839 -21.663423 -389.05364 0 100300 -389.05369 -389.05369 -4.7945598 -8.0164142 -4.315507 -2.0517583 -389.05369 0 100400 -389.0537 -389.0537 -4.2274932 -2.5174696 -5.8527527 -4.3122574 -389.0537 0 100500 -389.0537 -389.0537 -1.7384286 -2.6964457 -1.1180081 -1.400832 -389.0537 0 100600 -389.05371 -389.05371 0.19411154 0.13722685 0.17833127 0.26677651 -389.05371 0 100700 -389.05371 -389.05371 0.12457914 0.067823002 0.18161273 0.1243017 -389.05371 0 100800 -389.05371 -389.05371 0.043446151 0.055241351 0.030014317 0.045082786 -389.05371 0 100900 -389.05371 -389.05371 -0.08745842 -0.01067805 -0.13608794 -0.11560926 -389.05371 0 101000 -389.05371 -389.05371 4.4778735e-05 0.00027924983 -7.9859297e-05 -6.5054325e-05 -389.05371 0 101100 -389.05371 -389.05371 -1.9900801e-08 2.7962571e-07 -3.4612984e-08 -3.0471513e-07 -389.05371 0 101123 -389.05371 -389.05371 -1.2469996e-08 -1.8040078e-08 3.9797162e-09 -2.3349628e-08 -389.05371 0 Loop time of 1.006 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052950722 -389.053707707 -389.053707707 Force two-norm initial, final = 0.346504 3.78822e-11 Force max component initial, final = 0.263344 2.83426e-11 Final line search alpha, max atom move = 1 2.83426e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8635 | 0.8635 | 0.8635 | 0.0 | 85.83 Neigh | 0.023818 | 0.023818 | 0.023818 | 0.0 | 2.37 Comm | 0.028962 | 0.028962 | 0.028962 | 0.0 | 2.88 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.10 Other | | 0.0885 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 101123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101123 -389.06181 -389.06181 68.714725 101.24799 -0.92773079 105.82392 -389.06181 0 101200 -389.06198 -389.06198 3.0363912 -1.6828113 8.4609445 2.3310405 -389.06198 0 101300 -389.06199 -389.06199 2.9318462 3.4107517 0.65402665 4.7307604 -389.06199 0 101400 -389.06199 -389.06199 1.4367498 2.6867052 1.402635 0.22090912 -389.06199 0 101500 -389.06199 -389.06199 -0.41261577 -1.0698352 0.48280186 -0.65081397 -389.06199 0 101600 -389.06199 -389.06199 -0.06092847 -0.039863133 -0.084217997 -0.058704279 -389.06199 0 101700 -389.06199 -389.06199 -0.0096789205 -0.014068095 -0.0049282275 -0.010040439 -389.06199 0 101800 -389.06199 -389.06199 -0.00096042779 -0.0024123864 0.00034899194 -0.00081788892 -389.06199 0 101900 -389.06199 -389.06199 -0.00025606854 -0.00033556258 -0.00017721418 -0.00025542884 -389.06199 0 102000 -389.06199 -389.06199 -1.3723048e-08 -2.7165731e-08 -1.3703481e-08 -2.9993321e-10 -389.06199 0 102097 -389.06199 -389.06199 -1.264512e-09 -3.4939416e-09 1.3163891e-11 -3.1275814e-10 -389.06199 0 Loop time of 1.00578 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 = -389.061809468 -389.061986738 -389.061986738 Force two-norm initial, final = 0.180246 5.89561e-12 Force max component initial, final = 0.128479 4.242e-12 Final line search alpha, max atom move = 1 4.242e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87715 | 0.87715 | 0.87715 | 0.0 | 87.21 Neigh | 0.0089774 | 0.0089774 | 0.0089774 | 0.0 | 0.89 Comm | 0.029082 | 0.029082 | 0.029082 | 0.0 | 2.89 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.10 Other | | 0.08934 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102097 -389.06227 -389.06227 1.5071992 25.308818 -22.779364 1.9921438 -389.06227 0 102100 -389.06227 -389.06227 0.45877348 0.079704218 0.77369921 0.522917 -389.06227 0 102200 -389.06227 -389.06227 -0.0071490242 -0.010219773 -0.0055049827 -0.0057223166 -389.06227 0 102300 -389.06227 -389.06227 -3.428361e-05 -3.3383974e-05 -3.1907733e-05 -3.7559124e-05 -389.06227 0 102400 -389.06227 -389.06227 -2.6321572e-08 1.4011157e-07 1.7729496e-10 -2.1925358e-07 -389.06227 0 102500 -389.06227 -389.06227 5.3718174e-08 5.0367224e-08 6.2639888e-08 4.814741e-08 -389.06227 0 102545 -389.06227 -389.06227 -9.6466766e-10 -9.2691559e-09 4.1372014e-10 5.9614327e-09 -389.06227 0 Loop time of 0.435782 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062266008 -389.062267214 -389.062267214 Force two-norm initial, final = 0.0414187 1.92331e-11 Force max component initial, final = 0.0307302 1.12543e-11 Final line search alpha, max atom move = 1 1.12543e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38381 | 0.38381 | 0.38381 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012231 | 0.012231 | 0.012231 | 0.0 | 2.81 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.10 Other | | 0.0392 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102545 -389.05417 -389.05417 -64.493127 -50.473187 -44.140067 -98.866128 -389.05417 0 102600 -389.05432 -389.05432 -0.98653071 -0.84631537 -1.5271384 -0.58613836 -389.05432 0 102700 -389.05432 -389.05432 -0.0022482881 -0.028368701 0.009932202 0.011691635 -389.05432 0 102800 -389.05432 -389.05432 -0.00039414271 7.3470267e-05 0.00022605791 -0.0014819563 -389.05432 0 102900 -389.05432 -389.05432 4.1543238e-07 4.6036472e-07 3.278233e-07 4.5810913e-07 -389.05432 0 103000 -389.05432 -389.05432 -1.3131052e-08 5.4774185e-08 -6.5319749e-08 -2.8847591e-08 -389.05432 0 103100 -389.05432 -389.05432 -9.7081128e-09 1.8268473e-10 -5.2430939e-09 -2.4063929e-08 -389.05432 0 103200 -389.05432 -389.05432 -1.7743388e-09 -9.7213772e-10 -3.9452896e-10 -3.9563497e-09 -389.05432 0 103300 -389.05432 -389.05432 -2.117771e-09 -2.5705818e-09 -2.6217892e-09 -1.1609421e-09 -389.05432 0 103320 -389.05432 -389.05432 -1.2095672e-08 -8.9125246e-09 -7.0439524e-09 -2.0330539e-08 -389.05432 0 Loop time of 0.755093 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 = -389.054168418 -389.054322776 -389.054322776 Force two-norm initial, final = 0.14763 2.89189e-11 Force max component initial, final = 0.120045 2.46854e-11 Final line search alpha, max atom move = 1 2.46854e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65579 | 0.65579 | 0.65579 | 0.0 | 86.85 Neigh | 0.010278 | 0.010278 | 0.010278 | 0.0 | 1.36 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 2.84 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.06667 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 103320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103320 -389.03869 -389.03869 -131.30647 -125.98603 -66.739411 -201.19397 -389.03869 0 103400 -389.03937 -389.03937 1.1439609 -3.1995094 0.2549956 6.3763964 -389.03937 0 103500 -389.03937 -389.03937 0.64731863 2.0714388 -0.77960803 0.6501251 -389.03937 0 103600 -389.03937 -389.03937 1.2640978 0.49174174 1.034781 2.2657706 -389.03937 0 103700 -389.03937 -389.03937 0.1765821 -0.040193378 0.30672482 0.26321485 -389.03937 0 103800 -389.03937 -389.03937 0.018433591 0.020295443 0.017083303 0.017922027 -389.03937 0 103864 -389.03937 -389.03937 0.0079002433 0.0076517717 0.0083669994 0.0076819586 -389.03937 0 Loop time of 0.549843 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 = -389.038694628 -389.039371202 -389.039371202 Force two-norm initial, final = 0.304571 2.07335e-05 Force max component initial, final = 0.244268 1.01557e-05 Final line search alpha, max atom move = 1 1.01557e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46454 | 0.46454 | 0.46454 | 0.0 | 84.49 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 3.84 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 2.95 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04739 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 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 : 103864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103864 -389.01852 -389.01852 -200.66823 -200.70522 -92.167479 -309.13199 -389.01852 0 103900 -389.02012 -389.02012 4.3733229 -11.032787 -9.8433383 33.996094 -389.02012 0 104000 -389.02025 -389.02025 1.6711184 1.3903954 2.3157675 1.3071921 -389.02025 0 104100 -389.02025 -389.02025 0.061504446 0.13685665 0.2867124 -0.23905572 -389.02025 0 104200 -389.02025 -389.02025 0.044034914 0.11964116 -0.11124496 0.12370854 -389.02025 0 104300 -389.02025 -389.02025 -0.15616639 -0.19137645 -0.088402856 -0.18871987 -389.02025 0 104400 -389.02025 -389.02025 -0.0055352146 -0.0010182188 -0.017108285 0.0015208603 -389.02025 0 104500 -389.02025 -389.02025 -0.0048123836 -0.020995218 6.9512771e-05 0.0064885545 -389.02025 0 104600 -389.02025 -389.02025 0.0003652121 0.0001127548 0.00069487345 0.00028800805 -389.02025 0 104700 -389.02025 -389.02025 2.0816032e-07 1.0083956e-07 -1.2523707e-07 6.4887846e-07 -389.02025 0 104800 -389.02025 -389.02025 1.0080845e-07 9.9465834e-08 1.3572264e-07 6.723686e-08 -389.02025 0 104837 -389.02025 -389.02025 -6.0986303e-09 -2.5328528e-09 -8.9172043e-09 -6.8458338e-09 -389.02025 0 Loop time of 0.993458 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018515191 -389.020249678 -389.020249678 Force two-norm initial, final = 0.469176 1.45035e-11 Force max component initial, final = 0.375232 1.08192e-11 Final line search alpha, max atom move = 1 1.08192e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84122 | 0.84122 | 0.84122 | 0.0 | 84.68 Neigh | 0.035631 | 0.035631 | 0.035631 | 0.0 | 3.59 Comm | 0.029752 | 0.029752 | 0.029752 | 0.0 | 2.99 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.10 Other | | 0.08567 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 104837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104837 -388.99815 -388.99815 -271.62755 -270.53493 -120.64866 -423.69906 -388.99815 0 104900 -389.00153 -389.00153 -2.9900682 3.4704584 -7.595888 -4.8447749 -389.00153 0 105000 -389.00178 -389.00178 0.65972362 -0.47208964 0.80099245 1.6502681 -389.00178 0 105100 -389.00178 -389.00178 0.4325156 -0.032314519 0.34369695 0.98616437 -389.00178 0 105200 -389.00178 -389.00178 0.0041959498 0.01211512 -0.00097192152 0.0014446512 -389.00178 0 105300 -389.00178 -389.00178 -0.022630361 -0.020445922 -0.024958727 -0.022486434 -389.00178 0 105400 -389.00178 -389.00178 -2.4070339e-06 -1.3164803e-05 -8.6821119e-06 1.4625813e-05 -389.00178 0 105500 -389.00178 -389.00178 2.4082254e-06 1.9042511e-06 2.6317344e-06 2.6886907e-06 -389.00178 0 105600 -389.00178 -389.00178 3.3205544e-09 4.8193482e-08 -1.0913754e-08 -2.7318065e-08 -389.00178 0 105641 -389.00178 -389.00178 -4.9421372e-09 -3.2897226e-09 -5.9934216e-09 -5.5432675e-09 -389.00178 0 Loop time of 0.802397 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998150754 -389.001779863 -389.001779863 Force two-norm initial, final = 0.638605 1.18278e-11 Force max component initial, final = 0.514109 7.26758e-12 Final line search alpha, max atom move = 1 7.26758e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67306 | 0.67306 | 0.67306 | 0.0 | 83.88 Neigh | 0.035675 | 0.035675 | 0.035675 | 0.0 | 4.45 Comm | 0.024093 | 0.024093 | 0.024093 | 0.0 | 3.00 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.06863 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 105641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105641 -388.98452 -388.98452 -341.68486 -329.25174 -151.71019 -544.09265 -388.98452 0 105700 -388.99091 -388.99091 -5.0323941 19.338013 -44.699833 10.264637 -388.99091 0 105800 -388.99125 -388.99125 1.419976 0.64138306 2.4518157 1.1667292 -388.99125 0 105900 -388.99126 -388.99126 0.89525717 0.84582456 0.59561748 1.2443295 -388.99126 0 106000 -388.99126 -388.99126 -0.4309618 -0.60332829 -0.59681181 -0.092745299 -388.99126 0 106100 -388.99126 -388.99126 0.22812984 0.050257499 -0.0037086699 0.63784069 -388.99126 0 106200 -388.99126 -388.99126 0.0023049038 -0.0096601389 0.0054801662 0.011094684 -388.99126 0 106300 -388.99126 -388.99126 1.9109582e-06 1.0511654e-05 3.0520177e-06 -7.8307967e-06 -388.99126 0 106400 -388.99126 -388.99126 -3.4057504e-07 -5.4284762e-07 -3.8653769e-07 -9.2339813e-08 -388.99126 0 106500 -388.99126 -388.99126 2.1078572e-08 3.9543869e-09 4.7857302e-08 1.1424028e-08 -388.99126 0 106557 -388.99126 -388.99126 -6.307385e-10 -2.9301402e-09 1.2612894e-09 -2.2336463e-10 -388.99126 0 Loop time of 0.96002 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984521626 -388.991259098 -388.991259098 Force two-norm initial, final = 0.808199 4.84223e-12 Force max component initial, final = 0.65983 3.55109e-12 Final line search alpha, max atom move = 1 3.55109e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80693 | 0.80693 | 0.80693 | 0.0 | 84.05 Neigh | 0.041677 | 0.041677 | 0.041677 | 0.0 | 4.34 Comm | 0.028366 | 0.028366 | 0.028366 | 0.0 | 2.95 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.09 Other | | 0.08196 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 106557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106557 -388.98728 -388.98728 -404.76753 -367.88747 -183.18085 -663.23426 -388.98728 0 106600 -388.99716 -388.99716 21.549931 74.11641 6.5988876 -16.065504 -388.99716 0 106700 -388.99829 -388.99829 -2.233771 -0.40486103 -5.0171491 -1.2793028 -388.99829 0 106800 -388.99831 -388.99831 -2.7658829 -4.856622 -0.35935357 -3.0816731 -388.99831 0 106900 -388.99831 -388.99831 -1.7734185 -1.8177583 -2.8343883 -0.66810883 -388.99831 0 107000 -388.99831 -388.99831 -0.057066143 -0.049002235 -0.40700945 0.28481325 -388.99831 0 107100 -388.99831 -388.99831 -0.37604357 -0.4109421 -0.25719271 -0.45999591 -388.99831 0 107200 -388.99831 -388.99831 -0.10752946 -0.10753921 -0.013631422 -0.20141776 -388.99831 0 107300 -388.99831 -388.99831 -0.0076333167 -0.0050409354 0.0058950845 -0.023754099 -388.99831 0 107400 -388.99831 -388.99831 -0.00011457974 -0.0019279157 0.0030204667 -0.0014362902 -388.99831 0 107500 -388.99831 -388.99831 -1.4958188e-05 -0.00010517493 1.7986828e-05 4.2313536e-05 -388.99831 0 107540 -388.99831 -388.99831 -1.7206264e-06 -1.2968212e-06 -1.5972222e-06 -2.2678357e-06 -388.99831 0 Loop time of 1.00179 on 1 procs for 983 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 = -388.987277229 -388.998313529 -388.998313529 Force two-norm initial, final = 0.965644 6.5457e-09 Force max component initial, final = 0.803683 2.74814e-09 Final line search alpha, max atom move = 1 2.74814e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83287 | 0.83287 | 0.83287 | 0.0 | 83.14 Neigh | 0.055067 | 0.055067 | 0.055067 | 0.0 | 5.50 Comm | 0.029974 | 0.029974 | 0.029974 | 0.0 | 2.99 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.09 Other | | 0.08273 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107540 -389.01725 -389.01725 -450.52969 -376.37644 -210.49011 -764.72251 -389.01725 0 107600 -389.03102 -389.03102 126.70686 140.26948 90.044809 149.80628 -389.03102 0 107700 -389.03228 -389.03228 5.5904101 -2.676857 12.091624 7.3564636 -389.03228 0 107800 -389.03235 -389.03235 -2.3477994 -1.8003237 -1.9944964 -3.2485782 -389.03235 0 107900 -389.03235 -389.03235 -0.67485535 -2.1163802 -0.37771758 0.4695317 -389.03235 0 108000 -389.03236 -389.03236 0.17419763 0.22912378 0.23823356 0.055235546 -389.03236 0 108100 -389.03236 -389.03236 0.2592409 0.28697744 -0.1050513 0.59579656 -389.03236 0 108200 -389.03236 -389.03236 0.16112556 -0.0073953926 0.27036509 0.22040697 -389.03236 0 108300 -389.03236 -389.03236 -0.0099399136 -0.010318102 -0.01499826 -0.0045033795 -389.03236 0 108400 -389.03236 -389.03236 0.00045203012 0.00063247528 0.00078364781 -6.0032747e-05 -389.03236 0 108430 -389.03236 -389.03236 -2.700067e-05 2.9129377e-05 -0.00017615008 6.6018689e-05 -389.03236 0 Loop time of 0.925161 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017249533 -389.032358545 -389.032358545 Force two-norm initial, final = 1.08821 3.74701e-07 Force max component initial, final = 0.925702 2.12959e-07 Final line search alpha, max atom move = 1 2.12959e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7481 | 0.7481 | 0.7481 | 0.0 | 80.86 Neigh | 0.072783 | 0.072783 | 0.072783 | 0.0 | 7.87 Comm | 0.028861 | 0.028861 | 0.028861 | 0.0 | 3.12 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.09 Other | | 0.07437 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 150 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 : 108430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108430 -389.08065 -389.08065 -463.85596 -346.80435 -224.91872 -819.84482 -389.08065 0 108500 -389.09604 -389.09604 -44.705338 -23.950509 -36.026826 -74.138678 -389.09604 0 108600 -389.09693 -389.09693 9.7443947 9.7444499 13.358779 6.129955 -389.09693 0 108700 -389.09696 -389.09696 0.080467407 -0.014730804 0.22171918 0.034413844 -389.09696 0 108800 -389.09696 -389.09696 -0.023026211 -0.24380404 0.19959006 -0.024864655 -389.09696 0 108900 -389.09696 -389.09696 0.066843294 0.09378367 0.061130786 0.045615425 -389.09696 0 109000 -389.09696 -389.09696 0.012238522 0.010415075 -0.0078432939 0.034143785 -389.09696 0 109100 -389.09696 -389.09696 -0.0012184147 0.0087916787 -0.0029209574 -0.0095259655 -389.09696 0 109200 -389.09696 -389.09696 -1.9180744e-05 -2.3371278e-06 -4.2817081e-06 -5.0923397e-05 -389.09696 0 109300 -389.09696 -389.09696 -9.1459333e-07 1.3130339e-06 -1.684393e-06 -2.3724209e-06 -389.09696 0 109400 -389.09696 -389.09696 -6.3745374e-09 -6.1188772e-09 -9.8616713e-09 -3.1430639e-09 -389.09696 0 109454 -389.09696 -389.09696 -4.8967885e-09 -2.9595774e-09 -3.6091237e-09 -8.1216645e-09 -389.09696 0 Loop time of 1.08304 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 = -389.080645823 -389.096961933 -389.096961933 Force two-norm initial, final = 1.13991 1.37771e-11 Force max component initial, final = 0.991225 9.82075e-12 Final line search alpha, max atom move = 1 9.82075e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90554 | 0.90554 | 0.90554 | 0.0 | 83.61 Neigh | 0.049438 | 0.049438 | 0.049438 | 0.0 | 4.56 Comm | 0.0326 | 0.0326 | 0.0326 | 0.0 | 3.01 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.10 Other | | 0.0942 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 109454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109454 -389.1723 -389.1723 -438.46177 -286.20977 -219.78514 -809.39041 -389.1723 0 109500 -389.18512 -389.18512 -6.3354239 -19.884394 -39.916919 40.795041 -389.18512 0 109600 -389.18627 -389.18627 0.93211544 1.5171287 1.6224966 -0.34327898 -389.18627 0 109700 -389.1863 -389.1863 -0.098789711 0.07416334 -0.46832942 0.097796943 -389.1863 0 109800 -389.1863 -389.1863 -4.4444191e-05 -0.00032827431 -0.00021117613 0.00040611787 -389.1863 0 109900 -389.1863 -389.1863 2.6822326e-05 5.6858064e-05 6.144491e-05 -3.7835998e-05 -389.1863 0 110000 -389.1863 -389.1863 2.0392991e-05 1.9095477e-05 1.4345498e-05 2.7737997e-05 -389.1863 0 110100 -389.1863 -389.1863 -3.7267406e-09 -6.6844641e-09 -8.2801555e-09 3.7843979e-09 -389.1863 0 110161 -389.1863 -389.1863 -4.0445914e-08 -5.3001232e-08 -3.5399026e-08 -3.2937482e-08 -389.1863 0 Loop time of 0.74307 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172301753 -389.18630343 -389.18630343 Force two-norm initial, final = 1.1017 8.70148e-11 Force max component initial, final = 0.977418 6.39259e-11 Final line search alpha, max atom move = 1 6.39259e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59777 | 0.59777 | 0.59777 | 0.0 | 80.45 Neigh | 0.060461 | 0.060461 | 0.060461 | 0.0 | 8.14 Comm | 0.023446 | 0.023446 | 0.023446 | 0.0 | 3.16 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.06059 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 110161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110161 -389.27813 -389.27813 -385.45674 -216.8437 -197.08791 -742.43863 -389.27813 0 110200 -389.28745 -389.28745 79.608597 23.073514 160.81773 54.934549 -389.28745 0 110300 -389.28827 -389.28827 -16.625348 17.834896 -49.048427 -18.662513 -389.28827 0 110400 -389.2883 -389.2883 1.4844153 1.6817645 1.7171932 1.0542882 -389.2883 0 110500 -389.2883 -389.2883 -2.0417554 -2.0163495 -1.452682 -2.6562347 -389.2883 0 110600 -389.2883 -389.2883 -0.28387248 -0.43455885 -0.36347118 -0.053587406 -389.2883 0 110700 -389.2883 -389.2883 -0.036266168 -0.030041945 -0.14950918 0.070752624 -389.2883 0 110800 -389.2883 -389.2883 -0.0041451219 0.0020383229 -0.0094859223 -0.0049877665 -389.2883 0 110900 -389.2883 -389.2883 -2.0704557e-06 0.00034656673 -0.00029241004 -6.0368053e-05 -389.2883 0 111000 -389.2883 -389.2883 -8.4801011e-07 -8.1084382e-07 -9.7975754e-07 -7.5342898e-07 -389.2883 0 111100 -389.2883 -389.2883 -1.4952352e-08 3.9894585e-08 -1.3215443e-07 4.7402791e-08 -389.2883 0 111185 -389.2883 -389.2883 -2.9725288e-08 -2.4821159e-08 -3.6171345e-08 -2.8183362e-08 -389.2883 0 Loop time of 1.04824 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278125142 -389.288298859 -389.288298859 Force two-norm initial, final = 0.992882 6.70355e-11 Force max component initial, final = 0.895663 4.36036e-11 Final line search alpha, max atom move = 1 4.36036e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86552 | 0.86552 | 0.86552 | 0.0 | 82.57 Neigh | 0.061676 | 0.061676 | 0.061676 | 0.0 | 5.88 Comm | 0.031916 | 0.031916 | 0.031916 | 0.0 | 3.04 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.10 Other | | 0.08788 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 111185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111185 -389.38337 -389.38337 -321.89759 -159.68989 -163.76949 -642.23339 -389.38337 0 111200 -389.3882 -389.3882 193.7933 281.51773 325.01501 -25.15285 -389.3882 0 111300 -389.38994 -389.38994 7.0507412 12.64064 5.1429303 3.3686529 -389.38994 0 111400 -389.38997 -389.38997 1.1092798 0.80881051 1.8560364 0.66299252 -389.38997 0 111500 -389.38997 -389.38997 0.82155914 0.41460652 1.0339901 1.0160808 -389.38997 0 111600 -389.38997 -389.38997 -0.41625288 -0.04457832 -0.77875285 -0.42542746 -389.38997 0 111700 -389.38997 -389.38997 -0.14653118 -0.20010907 -0.15272402 -0.086760451 -389.38997 0 111800 -389.38997 -389.38997 -0.030148975 -0.082585985 -0.056218051 0.048357112 -389.38997 0 111900 -389.38997 -389.38997 -2.4023624e-06 -0.00060588216 0.0005291241 6.9550968e-05 -389.38997 0 112000 -389.38997 -389.38997 7.0544335e-06 6.5219428e-06 7.5392836e-06 7.1020742e-06 -389.38997 0 112054 -389.38997 -389.38997 -4.5823449e-08 -4.5508928e-08 -4.7205752e-08 -4.4755666e-08 -389.38997 0 Loop time of 0.912549 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38336748 -389.389972556 -389.389972556 Force two-norm initial, final = 0.847648 1.01014e-10 Force max component initial, final = 0.774178 5.6872e-11 Final line search alpha, max atom move = 1 5.6872e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74632 | 0.74632 | 0.74632 | 0.0 | 81.78 Neigh | 0.060555 | 0.060555 | 0.060555 | 0.0 | 6.64 Comm | 0.028253 | 0.028253 | 0.028253 | 0.0 | 3.10 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.07638 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 112054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112054 -389.47682 -389.47682 -260.32183 -125.87675 -126.18534 -528.90342 -389.47682 0 112100 -389.48036 -389.48036 -37.541099 -35.870234 -23.298249 -53.454816 -389.48036 0 112200 -389.48071 -389.48071 9.3709611 9.6618118 10.981466 7.469605 -389.48071 0 112300 -389.48073 -389.48073 1.3191631 1.2946506 1.5484417 1.1143968 -389.48073 0 112400 -389.48074 -389.48074 1.0840636 0.91864442 1.3710803 0.96246617 -389.48074 0 112500 -389.48074 -389.48074 0.0040167199 -0.00045033222 -0.011766871 0.024267363 -389.48074 0 112600 -389.48074 -389.48074 0.0050224938 0.0045226609 0.01384398 -0.0032991596 -389.48074 0 112631 -389.48074 -389.48074 0.0080002345 0.0075752669 0.0031506321 0.013274804 -389.48074 0 Loop time of 0.629524 on 1 procs for 577 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 = -389.47681913 -389.480735632 -389.480735632 Force two-norm initial, final = 0.69266 1.98478e-05 Force max component initial, final = 0.637203 1.59962e-05 Final line search alpha, max atom move = 1 1.59962e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49661 | 0.49661 | 0.49661 | 0.0 | 78.89 Neigh | 0.060493 | 0.060493 | 0.060493 | 0.0 | 9.61 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.27 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.05117 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112631 -389.55136 -389.55136 -203.67892 -112.97922 -88.119902 -409.93765 -389.55136 0 112700 -389.55336 -389.55336 -8.7628244 -24.180598 -20.364381 18.256506 -389.55336 0 112800 -389.55343 -389.55343 1.6832367 0.79779581 1.3328555 2.9190587 -389.55343 0 112900 -389.55343 -389.55343 -0.21011002 -0.099865459 -0.25174548 -0.27871913 -389.55343 0 113000 -389.55343 -389.55343 -0.053307504 -0.06343217 -0.056883456 -0.039606884 -389.55343 0 113100 -389.55343 -389.55343 -0.012046306 -0.01137815 -0.011091753 -0.013669016 -389.55343 0 113185 -389.55343 -389.55343 0.00017500941 0.00031220225 0.00033352201 -0.00012069603 -389.55343 0 Loop time of 0.569399 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.551356358 -389.553429052 -389.553429052 Force two-norm initial, final = 0.537308 1.0977e-06 Force max component initial, final = 0.493674 4.0151e-07 Final line search alpha, max atom move = 1 4.0151e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46756 | 0.46756 | 0.46756 | 0.0 | 82.11 Neigh | 0.036485 | 0.036485 | 0.036485 | 0.0 | 6.41 Comm | 0.017259 | 0.017259 | 0.017259 | 0.0 | 3.03 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04745 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 113185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113185 -389.60311 -389.60311 -143.49259 -97.264752 -50.833254 -282.37978 -389.60311 0 113200 -389.60377 -389.60377 1.5862484 -18.513333 -22.878321 46.150399 -389.60377 0 113300 -389.60399 -389.60399 3.449355 2.3171208 4.7706634 3.2602809 -389.60399 0 113400 -389.60399 -389.60399 -0.49542398 -0.27846325 -0.29110363 -0.91670506 -389.60399 0 113500 -389.60399 -389.60399 -0.043627022 -0.075952009 -0.034179174 -0.020749883 -389.60399 0 113600 -389.60399 -389.60399 -0.00062149391 0.010137095 -0.00086128965 -0.011140287 -389.60399 0 113680 -389.60399 -389.60399 -0.0012724326 -0.001414012 -0.0013104933 -0.0010927925 -389.60399 0 Loop time of 0.534014 on 1 procs for 495 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 = -389.603108366 -389.603993393 -389.603993393 Force two-norm initial, final = 0.373647 3.08571e-06 Force max component initial, final = 0.33996 1.70196e-06 Final line search alpha, max atom move = 1 1.70196e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43691 | 0.43691 | 0.43691 | 0.0 | 81.82 Neigh | 0.035265 | 0.035265 | 0.035265 | 0.0 | 6.60 Comm | 0.016313 | 0.016313 | 0.016313 | 0.0 | 3.05 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.09 Other | | 0.04493 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 113680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113680 -389.63081 -389.63081 -79.092545 -67.674863 -16.13835 -153.46442 -389.63081 0 113700 -389.63102 -389.63102 -4.0505319 -9.3648689 1.5474133 -4.3341401 -389.63102 0 113800 -389.63105 -389.63105 1.0446587 0.8970449 2.0993252 0.137606 -389.63105 0 113900 -389.63105 -389.63105 0.0015668887 -0.61453312 0.31175514 0.30747865 -389.63105 0 114000 -389.63105 -389.63105 0.303635 0.20171468 0.15957687 0.54961346 -389.63105 0 114100 -389.63105 -389.63105 -0.00080679827 0.026228624 -0.0058266398 -0.022822379 -389.63105 0 114200 -389.63105 -389.63105 0.041168757 0.025382068 0.055523476 0.042600727 -389.63105 0 114300 -389.63105 -389.63105 0.006235865 0.044888782 -0.0129306 -0.013250587 -389.63105 0 114400 -389.63105 -389.63105 -0.0062828158 -0.0064368331 -0.0064462312 -0.0059653831 -389.63105 0 114416 -389.63105 -389.63105 -0.0028187835 -0.0003850543 -0.004968065 -0.0031032311 -389.63105 0 Loop time of 0.688077 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 = -389.630814178 -389.631052995 -389.631052995 Force two-norm initial, final = 0.207044 7.23396e-06 Force max component initial, final = 0.184722 5.97896e-06 Final line search alpha, max atom move = 1 5.97896e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60125 | 0.60125 | 0.60125 | 0.0 | 87.38 Neigh | 0.0065346 | 0.0065346 | 0.0065346 | 0.0 | 0.95 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 2.80 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.06016 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 114416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114416 -389.63568 -389.63568 -16.259786 -31.508651 13.873237 -31.143944 -389.63568 0 114500 -389.63569 -389.63569 -1.1686193 -2.3128403 -0.18688907 -1.0061285 -389.63569 0 114600 -389.63569 -389.63569 -0.50486653 -0.12226885 -0.83924744 -0.55308331 -389.63569 0 114700 -389.63569 -389.63569 -0.24517147 -0.16350291 -0.39337792 -0.17863359 -389.63569 0 114800 -389.63569 -389.63569 -0.00017239192 -0.00044825437 -0.00066567378 0.00059675239 -389.63569 0 114900 -389.63569 -389.63569 -0.00037978346 -0.00048271743 -0.00015738536 -0.00049924759 -389.63569 0 115000 -389.63569 -389.63569 8.5378874e-06 -4.3647313e-05 -8.79967e-06 7.8060645e-05 -389.63569 0 115100 -389.63569 -389.63569 -4.4198001e-07 -5.0911381e-07 -2.5905745e-07 -5.5776879e-07 -389.63569 0 115187 -389.63569 -389.63569 -2.5514493e-08 -3.2995805e-09 -5.0898829e-08 -2.2345068e-08 -389.63569 0 Loop time of 0.766364 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.635683254 -389.635692144 -389.635692144 Force two-norm initial, final = 0.0562878 6.84647e-11 Force max component initial, final = 0.0379224 6.12556e-11 Final line search alpha, max atom move = 1 6.12556e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67167 | 0.67167 | 0.67167 | 0.0 | 87.64 Neigh | 0.0040758 | 0.0040758 | 0.0040758 | 0.0 | 0.53 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 2.83 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Other | | 0.06799 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115187 -389.61858 -389.61858 49.204139 20.559621 31.6084 95.444396 -389.61858 0 115200 -389.61865 -389.61865 9.6913609 11.813718 37.276109 -20.015744 -389.61865 0 115300 -389.61867 -389.61867 -0.15317928 -0.45363102 1.814247 -1.8201538 -389.61867 0 115400 -389.61867 -389.61867 -0.0023839818 -0.0035446756 -0.0055132212 0.0019059513 -389.61867 0 115500 -389.61867 -389.61867 -0.00037101736 -0.00066223122 -0.00049284865 4.2027783e-05 -389.61867 0 115600 -389.61867 -389.61867 -7.2954764e-06 -9.7313349e-06 -4.7840428e-06 -7.3710517e-06 -389.61867 0 115700 -389.61867 -389.61867 -1.6139491e-08 -5.7039439e-08 2.1950946e-08 -1.332998e-08 -389.61867 0 115774 -389.61867 -389.61867 2.1874738e-08 3.2050479e-08 7.3338246e-09 2.6239911e-08 -389.61867 0 Loop time of 0.594287 on 1 procs for 587 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.618581219 -389.618672405 -389.618672405 Force two-norm initial, final = 0.126178 5.08264e-11 Force max component initial, final = 0.11487 3.85771e-11 Final line search alpha, max atom move = 1 3.85771e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51227 | 0.51227 | 0.51227 | 0.0 | 86.20 Neigh | 0.014149 | 0.014149 | 0.014149 | 0.0 | 2.38 Comm | 0.016589 | 0.016589 | 0.016589 | 0.0 | 2.79 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.05058 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 115774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115774 -389.60129 -389.60129 45.326342 10.24336 36.892976 88.842691 -389.60129 0 115800 -389.60137 -389.60137 -1.2045606 -3.5431975 0.74303842 -0.81352273 -389.60137 0 115900 -389.60138 -389.60138 -0.023642476 -0.052499174 -0.22396537 0.20553712 -389.60138 0 116000 -389.60138 -389.60138 -0.13438899 -0.048518901 -0.21863525 -0.13601282 -389.60138 0 116100 -389.60138 -389.60138 0.042097277 -0.025532886 -0.013348553 0.16517327 -389.60138 0 116149 -389.60138 -389.60138 -0.011176464 -0.013254725 -0.010792314 -0.0094823528 -389.60138 0 Loop time of 0.386157 on 1 procs for 375 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 = -389.601287649 -389.601378743 -389.601378743 Force two-norm initial, final = 0.119531 2.85604e-05 Force max component initial, final = 0.106932 1.59549e-05 Final line search alpha, max atom move = 1 1.59549e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33525 | 0.33525 | 0.33525 | 0.0 | 86.82 Neigh | 0.0063841 | 0.0063841 | 0.0063841 | 0.0 | 1.65 Comm | 0.010621 | 0.010621 | 0.010621 | 0.0 | 2.75 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.11 Other | | 0.03342 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 116149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116149 -389.56954 -389.56954 93.396618 44.543937 51.97041 183.67551 -389.56954 0 116200 -389.56988 -389.56988 -1.5597492 -1.0118211 -2.4497846 -1.217642 -389.56988 0 116300 -389.56989 -389.56989 -0.052744357 -0.06873153 -0.0021613087 -0.087340231 -389.56989 0 116400 -389.56989 -389.56989 0.027799109 0.004922962 0.028475206 0.049999158 -389.56989 0 116500 -389.56989 -389.56989 0.00016328596 0.00015647519 0.00014721748 0.00018616522 -389.56989 0 116600 -389.56989 -389.56989 -1.5305638e-08 -2.4556509e-08 -2.6717825e-08 5.3574213e-09 -389.56989 0 116690 -389.56989 -389.56989 -2.5379388e-09 1.1002971e-09 -2.1972331e-09 -6.5168804e-09 -389.56989 0 Loop time of 0.574692 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56954127 -389.569888066 -389.569888066 Force two-norm initial, final = 0.241036 1.47914e-11 Force max component initial, final = 0.221086 7.84373e-12 Final line search alpha, max atom move = 1 7.84373e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48723 | 0.48723 | 0.48723 | 0.0 | 84.78 Neigh | 0.021659 | 0.021659 | 0.021659 | 0.0 | 3.77 Comm | 0.016409 | 0.016409 | 0.016409 | 0.0 | 2.86 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.04872 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 116690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116690 -389.52894 -389.52894 130.55053 72.530442 58.989548 260.13161 -389.52894 0 116700 -389.52936 -389.52936 137.60832 120.71669 124.28711 167.82116 -389.52936 0 116800 -389.5296 -389.5296 -0.65588922 -0.72845065 -0.70285978 -0.53635723 -389.5296 0 116900 -389.52961 -389.52961 0.760467 0.73741593 0.98263169 0.56135338 -389.52961 0 117000 -389.52961 -389.52961 0.14222544 0.12749826 0.14168936 0.15748869 -389.52961 0 117100 -389.52961 -389.52961 -0.0056487193 -0.005257544 -0.006095003 -0.0055936109 -389.52961 0 117200 -389.52961 -389.52961 -7.1010195e-05 -6.693322e-05 -0.00010013924 -4.5958123e-05 -389.52961 0 117300 -389.52961 -389.52961 -1.7082711e-08 -7.3336833e-08 -1.9300992e-09 2.40188e-08 -389.52961 0 117325 -389.52961 -389.52961 1.7107052e-08 -1.9566332e-08 3.1076563e-08 3.9810925e-08 -389.52961 0 Loop time of 0.666578 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528941075 -389.529607342 -389.529607342 Force two-norm initial, final = 0.338983 6.81197e-11 Force max component initial, final = 0.313155 4.79212e-11 Final line search alpha, max atom move = 1 4.79212e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56976 | 0.56976 | 0.56976 | 0.0 | 85.47 Neigh | 0.020195 | 0.020195 | 0.020195 | 0.0 | 3.03 Comm | 0.018737 | 0.018737 | 0.018737 | 0.0 | 2.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05712 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 117325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117325 -389.48505 -389.48505 154.62146 90.999916 58.321565 314.5429 -389.48505 0 117400 -389.48597 -389.48597 -7.1833361 -13.660481 -12.03287 4.1433422 -389.48597 0 117500 -389.48599 -389.48599 0.75823863 1.2035538 0.45490953 0.61625258 -389.48599 0 117600 -389.48599 -389.48599 0.64122032 0.89878671 0.25908664 0.7657876 -389.48599 0 117700 -389.48599 -389.48599 1.0167942 0.73144281 1.2345708 1.084369 -389.48599 0 117800 -389.48599 -389.48599 0.015662932 0.002990414 0.015964835 0.028033548 -389.48599 0 117900 -389.48599 -389.48599 0.0001523843 0.00029034507 0.00044890806 -0.00028210024 -389.48599 0 118000 -389.48599 -389.48599 7.224708e-05 0.0004290617 -0.00016639209 -4.5928365e-05 -389.48599 0 118100 -389.48599 -389.48599 6.7879436e-09 1.431087e-09 -5.2605042e-08 7.1537786e-08 -389.48599 0 118140 -389.48599 -389.48599 5.1369514e-09 1.0958432e-08 1.4915448e-09 2.9608779e-09 -389.48599 0 Loop time of 0.826816 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485047684 -389.485994319 -389.485994319 Force two-norm initial, final = 0.406991 1.90029e-11 Force max component initial, final = 0.378727 1.31973e-11 Final line search alpha, max atom move = 1 1.31973e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69917 | 0.69917 | 0.69917 | 0.0 | 84.56 Neigh | 0.033661 | 0.033661 | 0.033661 | 0.0 | 4.07 Comm | 0.023761 | 0.023761 | 0.023761 | 0.0 | 2.87 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Other | | 0.06927 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 118140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118140 -389.44282 -389.44282 165.55683 98.75062 53.085319 344.83455 -389.44282 0 118200 -389.44388 -389.44388 -0.10379324 1.7878497 0.27687108 -2.3761005 -389.44388 0 118300 -389.44392 -389.44392 -0.29758484 0.85923207 0.1461228 -1.8981094 -389.44392 0 118400 -389.44392 -389.44392 0.61533894 0.63340693 0.89045395 0.32215596 -389.44392 0 118500 -389.44392 -389.44392 -0.073099196 0.0052411389 -0.097681745 -0.12685698 -389.44392 0 118600 -389.44392 -389.44392 -0.0037123863 -0.0051475646 -0.00137996 -0.0046096342 -389.44392 0 118700 -389.44392 -389.44392 -9.2765771e-05 -0.00011688722 -0.00011635304 -4.5057058e-05 -389.44392 0 118800 -389.44392 -389.44392 -1.5456396e-07 4.8756838e-07 1.0270242e-07 -1.0539627e-06 -389.44392 0 118900 -389.44392 -389.44392 -6.140947e-07 -1.6728301e-06 1.3219257e-06 -1.4913797e-06 -389.44392 0 119000 -389.44392 -389.44392 -2.6581734e-08 -1.8548872e-08 -3.7240742e-08 -2.3955588e-08 -389.44392 0 119023 -389.44392 -389.44392 2.7750627e-10 -1.796654e-10 1.1726705e-09 -1.6048628e-10 -389.44392 0 Loop time of 0.877068 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44281739 -389.443920212 -389.443920212 Force two-norm initial, final = 0.442812 4.50715e-12 Force max component initial, final = 0.415294 1.4129e-12 Final line search alpha, max atom move = 1 1.4129e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74834 | 0.74834 | 0.74834 | 0.0 | 85.32 Neigh | 0.030255 | 0.030255 | 0.030255 | 0.0 | 3.45 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 2.85 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.07247 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 119023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119023 -389.40612 -389.40612 163.67182 94.412967 45.440046 351.16246 -389.40612 0 119100 -389.40716 -389.40716 -0.81088727 2.1720996 -2.7672094 -1.837552 -389.40716 0 119200 -389.40721 -389.40721 -1.053494 -0.62486386 0.6492884 -3.1849065 -389.40721 0 119300 -389.40721 -389.40721 -0.8324543 0.46650463 -1.6030128 -1.3608548 -389.40721 0 119400 -389.40721 -389.40721 -0.019928483 -0.75533592 0.64955638 0.045994082 -389.40721 0 119500 -389.40721 -389.40721 0.016444671 0.0013560773 0.047916361 6.1576138e-05 -389.40721 0 119600 -389.40721 -389.40721 0.039500233 -0.00068554553 0.038547286 0.08063896 -389.40721 0 119700 -389.40721 -389.40721 0.00016577576 -9.3296222e-06 0.0004213077 8.534922e-05 -389.40721 0 119782 -389.40721 -389.40721 -0.00031605133 -0.000968277 -0.00053189306 0.00055201608 -389.40721 0 Loop time of 0.7655 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 = -389.406124217 -389.407212374 -389.407212374 Force two-norm initial, final = 0.446577 1.5039e-06 Force max component initial, final = 0.423024 1.16668e-06 Final line search alpha, max atom move = 1 1.16668e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65642 | 0.65642 | 0.65642 | 0.0 | 85.75 Neigh | 0.02148 | 0.02148 | 0.02148 | 0.0 | 2.81 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 2.84 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.05 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.11 Other | | 0.06468 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 119782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119782 -389.37747 -389.37747 149.4372 77.151867 37.2087 333.95105 -389.37747 0 119800 -389.3781 -389.3781 -7.0982021 -10.278661 -17.417122 6.4011764 -389.3781 0 119900 -389.37837 -389.37837 -6.4515469 -10.455743 -2.5922757 -6.306622 -389.37837 0 120000 -389.37838 -389.37838 -0.0034296739 0.048299486 0.00087627532 -0.059464783 -389.37838 0 120100 -389.37838 -389.37838 0.00072234145 0.018057403 -0.0034113345 -0.012479044 -389.37838 0 120200 -389.37838 -389.37838 1.0627943e-05 8.2714219e-06 9.6762048e-06 1.3936203e-05 -389.37838 0 120300 -389.37838 -389.37838 -2.2800966e-07 -1.9580825e-07 -3.4818336e-07 -1.4003738e-07 -389.37838 0 120335 -389.37838 -389.37838 2.0763088e-09 -8.4659838e-10 6.5444985e-09 5.3102615e-10 -389.37838 0 Loop time of 0.550379 on 1 procs for 553 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 = -389.377469551 -389.378377863 -389.378377863 Force two-norm initial, final = 0.419185 1.09164e-11 Force max component initial, final = 0.402397 7.88927e-12 Final line search alpha, max atom move = 1 7.88927e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45916 | 0.45916 | 0.45916 | 0.0 | 83.43 Neigh | 0.030049 | 0.030049 | 0.030049 | 0.0 | 5.46 Comm | 0.016237 | 0.016237 | 0.016237 | 0.0 | 2.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.04432 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 120335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120335 -389.35806 -389.35806 127.79268 52.126269 31.869675 299.3821 -389.35806 0 120400 -389.35867 -389.35867 4.1161139 4.1066557 5.8321768 2.4095093 -389.35867 0 120500 -389.3587 -389.3587 1.5427817 2.1330739 0.91007921 1.585192 -389.3587 0 120600 -389.3587 -389.3587 -0.041703194 0.022924392 -0.11249587 -0.035538099 -389.3587 0 120700 -389.3587 -389.3587 -0.0054152623 0.052102028 -0.028214271 -0.040133543 -389.3587 0 120800 -389.3587 -389.3587 0.010271791 0.010333372 0.0095403539 0.010941647 -389.3587 0 120900 -389.3587 -389.3587 4.6994631e-06 -8.0204004e-05 1.0029872e-05 8.4272521e-05 -389.3587 0 121000 -389.3587 -389.3587 2.1687028e-06 2.6788977e-06 1.2758468e-06 2.5513641e-06 -389.3587 0 121091 -389.3587 -389.3587 2.6700148e-07 2.4550432e-07 3.5408921e-07 2.0141091e-07 -389.3587 0 Loop time of 0.775799 on 1 procs for 756 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 = -389.358058354 -389.358704614 -389.358704614 Force two-norm initial, final = 0.370639 5.7384e-10 Force max component initial, final = 0.360832 4.26927e-10 Final line search alpha, max atom move = 1 4.26927e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64722 | 0.64722 | 0.64722 | 0.0 | 83.43 Neigh | 0.041751 | 0.041751 | 0.041751 | 0.0 | 5.38 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 2.90 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.06349 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 121091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121091 -389.34813 -389.34813 101.22432 22.054563 29.577955 252.04043 -389.34813 0 121100 -389.34834 -389.34834 -23.414813 43.943644 -65.710564 -48.47752 -389.34834 0 121200 -389.34852 -389.34852 -0.23406153 0.33251911 -0.60135366 -0.43335004 -389.34852 0 121300 -389.34852 -389.34852 0.030280817 -0.11381958 0.50904461 -0.30438258 -389.34852 0 121400 -389.34852 -389.34852 0.0068633818 0.0050633023 0.0069386441 0.008588199 -389.34852 0 121500 -389.34852 -389.34852 -8.9834579e-06 4.6184864e-05 4.7183213e-06 -7.7853559e-05 -389.34852 0 121600 -389.34852 -389.34852 5.2425966e-08 5.4739752e-08 7.7064944e-08 2.5473202e-08 -389.34852 0 121625 -389.34852 -389.34852 -1.1183928e-09 -1.2059474e-08 -7.0625811e-10 9.4105533e-09 -389.34852 0 Loop time of 0.522195 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 = -389.34813376 -389.348524584 -389.348524584 Force two-norm initial, final = 0.308455 1.8811e-11 Force max component initial, final = 0.303839 1.45409e-11 Final line search alpha, max atom move = 1 1.45409e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45052 | 0.45052 | 0.45052 | 0.0 | 86.27 Neigh | 0.013042 | 0.013042 | 0.013042 | 0.0 | 2.50 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 2.75 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.10 Other | | 0.04362 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 121625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121625 -389.34722 -389.34722 71.801173 -10.198524 28.947452 196.65459 -389.34722 0 121700 -389.34742 -389.34742 0.38342678 -1.0802182 2.1677385 0.062760084 -389.34742 0 121800 -389.34743 -389.34743 -0.11516097 -0.12074756 -0.14782542 -0.076909931 -389.34743 0 121900 -389.34743 -389.34743 -0.056286038 -0.074544038 0.0013630503 -0.095677126 -389.34743 0 122000 -389.34743 -389.34743 -0.02596328 -0.022792739 -0.036812362 -0.018284739 -389.34743 0 122100 -389.34743 -389.34743 -3.027597e-06 -2.5039087e-05 -5.1490814e-05 6.7447109e-05 -389.34743 0 122200 -389.34743 -389.34743 -5.9741125e-08 -8.3971337e-08 -6.0638961e-08 -3.4613077e-08 -389.34743 0 122283 -389.34743 -389.34743 -2.4870277e-09 -2.8089973e-09 -5.8777273e-09 1.2256415e-09 -389.34743 0 Loop time of 0.677773 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347221995 -389.347433107 -389.347433107 Force two-norm initial, final = 0.241318 2.27586e-11 Force max component initial, final = 0.237111 7.08811e-12 Final line search alpha, max atom move = 1 7.08811e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5828 | 0.5828 | 0.5828 | 0.0 | 85.99 Neigh | 0.017937 | 0.017937 | 0.017937 | 0.0 | 2.65 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 2.78 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.11 Other | | 0.05732 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122283 -389.35431 -389.35431 41.833683 -41.171294 28.338412 138.33393 -389.35431 0 122300 -389.3544 -389.3544 -17.389461 -18.003808 -21.842151 -12.322424 -389.3544 0 122400 -389.35444 -389.35444 -0.45352719 -0.25954181 -0.56601453 -0.53502522 -389.35444 0 122500 -389.35444 -389.35444 0.78956322 0.83820548 0.70858172 0.82190246 -389.35444 0 122600 -389.35444 -389.35444 -0.27429302 -0.24755759 -0.33982714 -0.23549432 -389.35444 0 122700 -389.35444 -389.35444 0.0028114755 0.0024240127 0.0041811769 0.0018292369 -389.35444 0 122800 -389.35444 -389.35444 -2.2539647e-06 1.647798e-05 4.1721213e-05 -6.4961088e-05 -389.35444 0 122900 -389.35444 -389.35444 -6.825149e-07 -1.1663483e-06 -1.0918536e-06 2.1065723e-07 -389.35444 0 123000 -389.35444 -389.35444 -1.0986687e-09 2.3234534e-08 -2.6504459e-08 -2.6080535e-11 -389.35444 0 123027 -389.35444 -389.35444 3.7888244e-08 4.004031e-08 4.7047243e-08 2.657718e-08 -389.35444 0 Loop time of 0.748677 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354306984 -389.3544397 -389.3544397 Force two-norm initial, final = 0.180291 8.20082e-11 Force max component initial, final = 0.166812 5.67362e-11 Final line search alpha, max atom move = 1 5.67362e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64698 | 0.64698 | 0.64698 | 0.0 | 86.42 Neigh | 0.016764 | 0.016764 | 0.016764 | 0.0 | 2.24 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 2.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.10 Other | | 0.06347 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 123027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123027 -389.36785 -389.36785 14.6029 -66.113995 27.590812 82.331884 -389.36785 0 123100 -389.36798 -389.36798 2.8188685 4.2268482 -0.27089698 4.5006541 -389.36798 0 123200 -389.36798 -389.36798 0.35648057 0.43603269 -0.015260246 0.64866926 -389.36798 0 123300 -389.36798 -389.36798 0.73268432 0.59285179 -0.09690041 1.7021016 -389.36798 0 123400 -389.36798 -389.36798 -0.50921055 -0.83517152 -0.17231947 -0.52014067 -389.36798 0 123500 -389.36798 -389.36798 0.0074029765 -0.15564864 -0.077325837 0.25518341 -389.36798 0 123600 -389.36798 -389.36798 0.0018996114 -0.04094099 0.035027037 0.011612787 -389.36798 0 123635 -389.36798 -389.36798 0.0067465063 -0.0085360648 -0.01372059 0.042496174 -389.36798 0 Loop time of 0.58747 on 1 procs for 608 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 = -389.367850926 -389.367983741 -389.367983741 Force two-norm initial, final = 0.137942 6.46234e-05 Force max component initial, final = 0.0992875 5.12432e-05 Final line search alpha, max atom move = 1 5.12432e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51597 | 0.51597 | 0.51597 | 0.0 | 87.83 Neigh | 0.0048449 | 0.0048449 | 0.0048449 | 0.0 | 0.82 Comm | 0.015986 | 0.015986 | 0.015986 | 0.0 | 2.72 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.04998 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 123635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123635 -389.38568 -389.38568 -7.5804996 -82.355955 26.753618 32.860838 -389.38568 0 123700 -389.38584 -389.38584 -0.9884233 -1.3239087 -1.6044776 -0.036883635 -389.38584 0 123800 -389.38584 -389.38584 0.20333808 -0.10426557 0.40383262 0.3104472 -389.38584 0 123900 -389.38584 -389.38584 0.026076413 0.036066764 0.01191734 0.030245136 -389.38584 0 124000 -389.38584 -389.38584 0.0018586135 0.021688054 -0.0059405757 -0.010171638 -389.38584 0 124100 -389.38584 -389.38584 -2.3255474e-05 2.8515708e-05 4.6466259e-05 -0.00014474839 -389.38584 0 124200 -389.38584 -389.38584 4.0075333e-07 -8.0420913e-07 -8.3579304e-07 2.8422622e-06 -389.38584 0 124281 -389.38584 -389.38584 -5.5227391e-08 -4.1441518e-08 -8.1983447e-08 -4.2257208e-08 -389.38584 0 Loop time of 0.636138 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 = -389.385681322 -389.385841533 -389.385841533 Force two-norm initial, final = 0.121062 1.23186e-10 Force max component initial, final = 0.0993182 9.88603e-11 Final line search alpha, max atom move = 1 9.88603e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55787 | 0.55787 | 0.55787 | 0.0 | 87.70 Neigh | 0.0060165 | 0.0060165 | 0.0060165 | 0.0 | 0.95 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 2.71 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05425 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 124281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124281 -389.40492 -389.40492 -23.51202 -89.698482 26.320751 -7.1583309 -389.40492 0 124300 -389.40508 -389.40508 -1.4477776 -1.1218003 -4.4654946 1.243962 -389.40508 0 124400 -389.40508 -389.40508 0.044485131 -0.12458681 0.12828553 0.12975668 -389.40508 0 124500 -389.40508 -389.40508 1.0188511e-05 -0.00010535828 0.00030460761 -0.0001686838 -389.40508 0 124600 -389.40508 -389.40508 3.5014146e-05 3.8343833e-05 8.6658318e-06 5.8032772e-05 -389.40508 0 124700 -389.40508 -389.40508 1.1969379e-08 -1.8468374e-07 -1.0784052e-07 3.284324e-07 -389.40508 0 124760 -389.40508 -389.40508 1.8681131e-09 -1.4019909e-10 3.0173516e-09 2.7271867e-09 -389.40508 0 Loop time of 0.470305 on 1 procs for 479 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 = -389.404915569 -389.405083188 -389.405083188 Force two-norm initial, final = 0.122146 1.36494e-11 Force max component initial, final = 0.108171 3.63828e-12 Final line search alpha, max atom move = 1 3.63828e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41329 | 0.41329 | 0.41329 | 0.0 | 87.88 Neigh | 0.0032382 | 0.0032382 | 0.0032382 | 0.0 | 0.69 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 2.73 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.04036 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124760 -389.42204 -389.42204 -29.522775 -85.092498 28.04089 -31.516718 -389.42204 0 124800 -389.42216 -389.42216 5.0826907 7.3331537 6.701116 1.2138023 -389.42216 0 124900 -389.42216 -389.42216 -0.047934377 -0.11650939 0.011057242 -0.038350982 -389.42216 0 125000 -389.42216 -389.42216 -0.12075687 -0.08508447 -0.16135979 -0.11582634 -389.42216 0 125100 -389.42216 -389.42216 -0.0078189376 -0.0083715466 -0.041443616 0.02635835 -389.42216 0 125200 -389.42216 -389.42216 -0.0019764433 -0.0064049532 -0.003165675 0.0036412984 -389.42216 0 125300 -389.42216 -389.42216 -0.0058791849 -0.0061028823 -0.0071618416 -0.0043728307 -389.42216 0 125340 -389.42216 -389.42216 -2.3034911e-05 -6.6604835e-05 -3.9820051e-05 3.7320152e-05 -389.42216 0 Loop time of 0.587071 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 = -389.422035388 -389.422164863 -389.422164863 Force two-norm initial, final = 0.120888 1.50542e-07 Force max component initial, final = 0.102612 8.03229e-08 Final line search alpha, max atom move = 1 8.03229e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51665 | 0.51665 | 0.51665 | 0.0 | 88.00 Neigh | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.35 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 2.71 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.10 Other | | 0.05171 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 125340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125340 -389.43313 -389.43313 -23.417041 -67.923197 33.900737 -36.228663 -389.43313 0 125400 -389.43319 -389.43319 -0.019337086 -0.1262316 -0.050497167 0.11871751 -389.43319 0 125500 -389.43319 -389.43319 0.061241033 0.056455771 0.058939651 0.068327677 -389.43319 0 125600 -389.43319 -389.43319 0.060343489 0.045893077 0.039891164 0.095246227 -389.43319 0 125700 -389.43319 -389.43319 -0.0095326871 -0.0082831927 -0.016961113 -0.0033537561 -389.43319 0 125723 -389.43319 -389.43319 8.0196e-05 0.00061474103 -0.0017989326 0.0014247796 -389.43319 0 Loop time of 0.36914 on 1 procs for 383 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 = -389.433134745 -389.433192242 -389.433192242 Force two-norm initial, final = 0.104142 3.53392e-06 Force max component initial, final = 0.0819034 2.16893e-06 Final line search alpha, max atom move = 1 2.16893e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32447 | 0.32447 | 0.32447 | 0.0 | 87.90 Neigh | 0.0028102 | 0.0028102 | 0.0028102 | 0.0 | 0.76 Comm | 0.010046 | 0.010046 | 0.010046 | 0.0 | 2.72 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.09 Other | | 0.0314 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125723 -389.43431 -389.43431 -6.6130409 -42.846429 44.236308 -21.229001 -389.43431 0 125800 -389.43431 -389.43431 0.25609958 -0.22536699 0.66590192 0.3277638 -389.43431 0 125900 -389.43431 -389.43431 0.25467355 0.41386254 -0.011818618 0.36197673 -389.43431 0 126000 -389.43431 -389.43431 0.29180157 0.45875822 0.4030585 0.013587981 -389.43431 0 126100 -389.43431 -389.43431 -0.00016932404 0.0031722915 -0.0092016714 0.0055214078 -389.43431 0 126200 -389.43431 -389.43431 -3.6631229e-08 1.8391947e-05 -6.377425e-05 4.5272409e-05 -389.43431 0 126300 -389.43431 -389.43431 2.5332561e-07 3.7659001e-07 -5.176436e-07 9.0103043e-07 -389.43431 0 126400 -389.43431 -389.43431 1.247037e-07 1.1469124e-07 1.5554557e-07 1.0387428e-07 -389.43431 0 126500 -389.43431 -389.43431 -3.7497746e-10 -6.3540115e-10 -6.8002842e-11 -4.2152839e-10 -389.43431 0 126549 -389.43431 -389.43431 9.0066066e-10 -3.6606324e-10 1.4131418e-09 1.6549034e-09 -389.43431 0 Loop time of 0.796039 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 = -389.434305134 -389.434311566 -389.434311566 Force two-norm initial, final = 0.0785877 2.93013e-12 Force max component initial, final = 0.053339 1.99547e-12 Final line search alpha, max atom move = 1 1.99547e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70556 | 0.70556 | 0.70556 | 0.0 | 88.63 Neigh | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.13 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 2.66 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.0674 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 126549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126549 -389.42215 -389.42215 18.602196 -15.935854 59.013585 12.728856 -389.42215 0 126600 -389.42221 -389.42221 -0.71206414 -1.937288 -0.23548777 0.036583309 -389.42221 0 126700 -389.42221 -389.42221 0.25985207 0.33455483 0.27874637 0.16625501 -389.42221 0 126800 -389.42221 -389.42221 0.012201266 0.040457097 0.034351852 -0.03820515 -389.42221 0 126900 -389.42221 -389.42221 0.023776813 0.016110388 0.022005305 0.033214746 -389.42221 0 127000 -389.42221 -389.42221 7.7860349e-06 0.00011449049 -0.00014809958 5.6967193e-05 -389.42221 0 127100 -389.42221 -389.42221 -1.5063345e-08 3.7328506e-07 -6.1029402e-08 -3.5744569e-07 -389.42221 0 127200 -389.42221 -389.42221 -2.0582514e-09 9.854261e-09 -2.4188812e-08 8.1597966e-09 -389.42221 0 127273 -389.42221 -389.42221 -9.1844613e-12 -2.0135215e-09 2.710992e-11 1.9588582e-09 -389.42221 0 Loop time of 0.674014 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422148653 -389.42220941 -389.42220941 Force two-norm initial, final = 0.0801269 4.17537e-12 Force max component initial, final = 0.0711563 2.42803e-12 Final line search alpha, max atom move = 1 2.42803e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59774 | 0.59774 | 0.59774 | 0.0 | 88.68 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.16 Comm | 0.017687 | 0.017687 | 0.017687 | 0.0 | 2.62 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.05674 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127273 -389.39433 -389.39433 49.179748 5.7090042 77.678212 64.152028 -389.39433 0 127300 -389.39464 -389.39464 -2.6991792 -10.290727 -5.7340598 7.9272495 -389.39464 0 127400 -389.39466 -389.39466 0.058300646 0.10290671 -0.41991361 0.49190883 -389.39466 0 127500 -389.39466 -389.39466 -0.00088742602 0.0011226865 -0.0014422408 -0.0023427237 -389.39466 0 127600 -389.39466 -389.39466 -0.00015390225 -0.00012897408 -0.00016713707 -0.0001655956 -389.39466 0 127700 -389.39466 -389.39466 -2.6886945e-09 -5.2697672e-09 -1.0257912e-08 7.4615959e-09 -389.39466 0 127800 -389.39466 -389.39466 4.223448e-09 2.6783525e-09 -9.3122411e-10 1.0923216e-08 -389.39466 0 127823 -389.39466 -389.39466 -4.6466571e-08 -4.592431e-08 -4.1138366e-08 -5.2337037e-08 -389.39466 0 Loop time of 0.555567 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 = -389.394330374 -389.394655654 -389.394655654 Force two-norm initial, final = 0.136066 9.80321e-11 Force max component initial, final = 0.0936644 6.31101e-11 Final line search alpha, max atom move = 1 6.31101e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48032 | 0.48032 | 0.48032 | 0.0 | 86.45 Neigh | 0.012116 | 0.012116 | 0.012116 | 0.0 | 2.18 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 2.77 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.10 Other | | 0.04712 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 127823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127823 -389.3501 -389.3501 83.611743 18.892833 99.368741 132.57365 -389.3501 0 127900 -389.35102 -389.35102 -5.9668317 -8.3421443 -4.9831868 -4.5751641 -389.35102 0 128000 -389.35103 -389.35103 0.03604643 0.22610989 -0.59527725 0.47730665 -389.35103 0 128100 -389.35103 -389.35103 -0.14404534 -0.040339578 -0.22175996 -0.17003649 -389.35103 0 128200 -389.35103 -389.35103 0.018506024 0.0042212078 0.064090384 -0.012793518 -389.35103 0 128300 -389.35103 -389.35103 2.6826993e-06 0.0025671642 -0.00049366398 -0.0020654522 -389.35103 0 128400 -389.35103 -389.35103 4.8639361e-05 5.4128608e-05 4.4144188e-05 4.7645287e-05 -389.35103 0 128500 -389.35103 -389.35103 4.3928148e-09 8.0881924e-09 -1.2678544e-07 1.318757e-07 -389.35103 0 128600 -389.35103 -389.35103 -1.0688088e-07 -1.4017503e-07 -1.0277271e-07 -7.7694909e-08 -389.35103 0 128670 -389.35103 -389.35103 -7.0262579e-09 -2.285331e-09 -1.0025872e-08 -8.7675712e-09 -389.35103 0 Loop time of 0.819736 on 1 procs for 847 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 = -389.350103375 -389.351025274 -389.351025274 Force two-norm initial, final = 0.223628 1.68589e-11 Force max component initial, final = 0.159872 1.20907e-11 Final line search alpha, max atom move = 1 1.20907e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71277 | 0.71277 | 0.71277 | 0.0 | 86.95 Neigh | 0.014892 | 0.014892 | 0.014892 | 0.0 | 1.82 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 2.77 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.06835 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 128670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128670 -389.29084 -389.29084 127.77844 39.951824 123.12367 220.25982 -389.29084 0 128700 -389.29271 -389.29271 -4.6546809 -1.7668953 5.3598607 -17.557008 -389.29271 0 128800 -389.29284 -389.29284 -2.7457015 -4.880727 -2.8267162 -0.52966127 -389.29284 0 128900 -389.29284 -389.29284 -1.732524 -1.6249387 -2.7751474 -0.79748603 -389.29284 0 129000 -389.29284 -389.29284 -1.9034309 -0.56079645 -3.3528991 -1.796597 -389.29284 0 129100 -389.29285 -389.29285 -0.21087109 0.34248364 -0.41139233 -0.56370459 -389.29285 0 129200 -389.29285 -389.29285 0.012016528 -0.011232191 0.02164551 0.025636263 -389.29285 0 129300 -389.29285 -389.29285 -0.0015102311 -0.0010190983 -0.00047628759 -0.0030353073 -389.29285 0 129400 -389.29285 -389.29285 -0.00046318439 -0.0011726808 0.00021665312 -0.00043352546 -389.29285 0 129500 -389.29285 -389.29285 4.0314489e-06 4.3024377e-06 3.9185468e-06 3.8733621e-06 -389.29285 0 129600 -389.29285 -389.29285 7.8412991e-09 8.3523468e-09 3.1818135e-08 -1.6646584e-08 -389.29285 0 129700 -389.29285 -389.29285 -3.4109353e-09 -2.6726985e-09 -2.7917053e-09 -4.7684021e-09 -389.29285 0 129758 -389.29285 -389.29285 1.9442104e-10 4.0852873e-10 1.9151629e-09 -1.7404285e-09 -389.29285 0 Loop time of 1.0781 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290836543 -389.292848148 -389.292848148 Force two-norm initial, final = 0.337253 4.22427e-12 Force max component initial, final = 0.265656 2.31012e-12 Final line search alpha, max atom move = 1 2.31012e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93235 | 0.93235 | 0.93235 | 0.0 | 86.48 Neigh | 0.025963 | 0.025963 | 0.025963 | 0.0 | 2.41 Comm | 0.029525 | 0.029525 | 0.029525 | 0.0 | 2.74 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.10 Other | | 0.08897 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 129758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129758 -389.22062 -389.22062 183.42369 80.62449 146.79165 322.85494 -389.22062 0 129800 -389.2242 -389.2242 -27.881652 -50.100956 -7.6403834 -25.903616 -389.2242 0 129900 -389.22436 -389.22436 -2.7096007 2.0857023 -7.9606282 -2.2538761 -389.22436 0 130000 -389.22436 -389.22436 -0.076656731 -0.14717459 -0.022535955 -0.060259649 -389.22436 0 130100 -389.22436 -389.22436 0.027179621 0.028029433 0.032773612 0.020735819 -389.22436 0 130200 -389.22436 -389.22436 -8.5108877e-05 -8.2885657e-05 -7.0055234e-05 -0.00010238574 -389.22436 0 130300 -389.22436 -389.22436 -4.8979203e-09 -2.9093509e-10 -2.8760946e-09 -1.1526731e-08 -389.22436 0 130400 -389.22436 -389.22436 7.6926348e-09 1.1025946e-08 1.6514315e-08 -4.4623563e-09 -389.22436 0 130436 -389.22436 -389.22436 -9.3349632e-09 -1.1517001e-08 -2.487358e-09 -1.400053e-08 -389.22436 0 Loop time of 0.688311 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220620087 -389.224362964 -389.224362964 Force two-norm initial, final = 0.472878 2.23721e-11 Force max component initial, final = 0.389499 1.68905e-11 Final line search alpha, max atom move = 1 1.68905e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58429 | 0.58429 | 0.58429 | 0.0 | 84.89 Neigh | 0.02805 | 0.02805 | 0.02805 | 0.0 | 4.08 Comm | 0.019481 | 0.019481 | 0.019481 | 0.0 | 2.83 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.05567 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 130436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130436 -389.14655 -389.14655 244.96333 137.41933 166.97946 430.4912 -389.14655 0 130500 -389.15229 -389.15229 1.06177 62.501311 -56.629103 -2.6868982 -389.15229 0 130600 -389.15265 -389.15265 0.56723528 -0.079898961 0.62322131 1.1583835 -389.15265 0 130700 -389.15267 -389.15267 -0.14019147 -0.66146809 0.47704288 -0.23614921 -389.15267 0 130800 -389.15267 -389.15267 -0.03067615 0.13554827 -0.24469689 0.017120169 -389.15267 0 130900 -389.15267 -389.15267 0.016871918 0.028608216 -0.0010536851 0.023061223 -389.15267 0 131000 -389.15267 -389.15267 0.0012996082 0.0016658111 0.0010780354 0.0011549782 -389.15267 0 131001 -389.15267 -389.15267 -0.00037405948 0.0017880392 -0.0020479817 -0.00086223595 -389.15267 0 Loop time of 0.586861 on 1 procs for 565 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 = -389.1465495 -389.152665864 -389.152665864 Force two-norm initial, final = 0.618621 3.48534e-06 Force max component initial, final = 0.519562 2.47269e-06 Final line search alpha, max atom move = 1 2.47269e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48544 | 0.48544 | 0.48544 | 0.0 | 82.72 Neigh | 0.036772 | 0.036772 | 0.036772 | 0.0 | 6.27 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 2.94 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.09 Other | | 0.04672 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 83 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 : 131001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131001 -389.07813 -389.07813 304.78911 204.76873 179.57863 530.01997 -389.07813 0 131100 -389.08689 -389.08689 -5.2019415 -9.6664163 -12.456608 6.5171998 -389.08689 0 131200 -389.08693 -389.08693 0.99093394 -0.62080886 2.1136432 1.4799674 -389.08693 0 131300 -389.08693 -389.08693 -0.046337053 -0.085257073 -0.040302674 -0.013451411 -389.08693 0 131400 -389.08693 -389.08693 0.032623585 -0.00087372124 -0.014310567 0.11305504 -389.08693 0 131500 -389.08693 -389.08693 0.00062731784 0.082857608 -0.015893336 -0.065082319 -389.08693 0 131600 -389.08693 -389.08693 -0.0016647488 -0.036804222 0.0015493879 0.030260588 -389.08693 0 131620 -389.08693 -389.08693 0.023538269 0.028685014 0.02684157 0.015088222 -389.08693 0 Loop time of 0.665917 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078125041 -389.08692835 -389.08692835 Force two-norm initial, final = 0.757527 5.11758e-05 Force max component initial, final = 0.640048 3.46702e-05 Final line search alpha, max atom move = 1 3.46702e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55406 | 0.55406 | 0.55406 | 0.0 | 83.20 Neigh | 0.037742 | 0.037742 | 0.037742 | 0.0 | 5.67 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 2.91 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.054 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 131620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131620 -389.0253 -389.0253 352.85461 273.2954 180.58203 604.68642 -389.0253 0 131700 -389.03601 -389.03601 21.348133 17.059228 24.223597 22.761572 -389.03601 0 131800 -389.03623 -389.03623 0.34986839 0.79511538 0.21508886 0.039400931 -389.03623 0 131900 -389.03624 -389.03624 1.0917431 1.1244982 0.88856547 1.2621656 -389.03624 0 132000 -389.03624 -389.03624 -0.073677072 -0.11195092 -0.07487731 -0.034202988 -389.03624 0 132100 -389.03624 -389.03624 -0.14223846 -0.15946864 -0.15473421 -0.11251253 -389.03624 0 132200 -389.03624 -389.03624 -0.0055436449 -0.028319667 -0.026762852 0.038451584 -389.03624 0 132300 -389.03624 -389.03624 -0.0098625233 -0.01847649 -0.016688159 0.0055770795 -389.03624 0 132400 -389.03624 -389.03624 -0.029666922 -0.011049438 -0.028913618 -0.049037711 -389.03624 0 132500 -389.03624 -389.03624 0.00031565548 0.00034607496 0.00029422912 0.00030666237 -389.03624 0 132600 -389.03624 -389.03624 -1.2251584e-05 -1.3765872e-05 -1.1221881e-05 -1.1767e-05 -389.03624 0 132700 -389.03624 -389.03624 -2.3304412e-09 -1.2681178e-09 5.4209924e-09 -1.1144198e-08 -389.03624 0 132800 -389.03624 -389.03624 -1.0632913e-08 -1.1612459e-08 -1.1446332e-08 -8.8399469e-09 -389.03624 0 132866 -389.03624 -389.03624 -9.5304689e-10 -4.9153523e-10 9.5063704e-10 -3.3182425e-09 -389.03624 0 Loop time of 1.2381 on 1 procs for 1246 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02529997 -389.036238203 -389.036238203 Force two-norm initial, final = 0.867012 5.02732e-12 Force max component initial, final = 0.730762 4.01016e-12 Final line search alpha, max atom move = 1 4.01016e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 86.43 Neigh | 0.029065 | 0.029065 | 0.029065 | 0.0 | 2.35 Comm | 0.034044 | 0.034044 | 0.034044 | 0.0 | 2.75 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.10 Other | | 0.1034 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 65 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 : 132866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132866 -388.99495 -388.99495 377.55928 328.45737 167.67704 636.54342 -388.99495 0 132900 -389.00503 -389.00503 -5.1778279 -25.505665 -8.2157049 18.187886 -389.00503 0 133000 -389.00626 -389.00626 3.8668815 3.7750347 3.8653926 3.9602172 -389.00626 0 133100 -389.00628 -389.00628 -0.49376062 -2.0405045 -1.2158654 1.7750881 -389.00628 0 133200 -389.00628 -389.00628 -0.37281912 -0.8828345 0.48611991 -0.72174275 -389.00628 0 133300 -389.00628 -389.00628 -0.12227135 0.038346707 0.014733723 -0.41989448 -389.00628 0 133400 -389.00628 -389.00628 -0.063342882 -0.1025777 -0.081835988 -0.0056149633 -389.00628 0 133500 -389.00628 -389.00628 -0.012795369 2.2106829e-05 -0.024789323 -0.013618892 -389.00628 0 133600 -389.00628 -389.00628 -0.13414471 -0.22839867 -0.15557061 -0.018464836 -389.00628 0 133700 -389.00628 -389.00628 -7.4043354e-05 -0.0019659723 0.0041877342 -0.002443892 -389.00628 0 133800 -389.00628 -389.00628 0.00011320913 8.3080648e-05 0.00020696908 4.9577663e-05 -389.00628 0 133900 -389.00628 -389.00628 8.6253646e-06 6.2699647e-06 8.8188998e-06 1.0787229e-05 -389.00628 0 134000 -389.00628 -389.00628 6.2139747e-08 4.9315907e-08 7.3381882e-08 6.372145e-08 -389.00628 0 134063 -389.00628 -389.00628 -6.1547584e-09 -4.1592709e-09 -6.3011837e-09 -8.0038205e-09 -389.00628 0 Loop time of 1.22205 on 1 procs for 1197 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99495457 -389.006280658 -389.006280658 Force two-norm initial, final = 0.921173 1.42347e-11 Force max component initial, final = 0.769949 9.68144e-12 Final line search alpha, max atom move = 1 9.68144e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 84.40 Neigh | 0.053369 | 0.053369 | 0.053369 | 0.0 | 4.37 Comm | 0.035113 | 0.035113 | 0.035113 | 0.0 | 2.87 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.10 Other | | 0.1008 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 134063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134063 -388.98736 -388.98736 371.01948 355.2416 142.64329 615.17356 -388.98736 0 134100 -388.99615 -388.99615 11.192607 9.9077245 27.431115 -3.7610177 -388.99615 0 134200 -388.99688 -388.99688 2.3013137 2.5440029 1.7934633 2.5664748 -388.99688 0 134300 -388.99689 -388.99689 -0.50013683 -0.50746866 -0.50392662 -0.48901522 -388.99689 0 134400 -388.9969 -388.9969 -0.074205679 -0.53551002 0.57080722 -0.25791424 -388.9969 0 134442 -388.9969 -388.9969 -0.13564953 -0.15069056 -0.12870924 -0.1275488 -388.9969 0 Loop time of 0.426412 on 1 procs for 379 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 = -388.987355997 -388.996895764 -388.996895764 Force two-norm initial, final = 0.902405 0.000311247 Force max component initial, final = 0.744801 0.000182568 Final line search alpha, max atom move = 1 0.000182568 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3294 | 0.3294 | 0.3294 | 0.0 | 77.25 Neigh | 0.051028 | 0.051028 | 0.051028 | 0.0 | 11.97 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 3.17 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.09 Other | | 0.03203 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 112 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 : 134442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134442 -388.99634 -388.99634 334.52507 346.89012 110.71274 545.97235 -388.99634 0 134500 -389.0026 -389.0026 8.0192733 14.42483 0.74838974 8.8846003 -389.0026 0 134600 -389.00294 -389.00294 0.74295653 0.6320248 1.1574855 0.43935929 -389.00294 0 134700 -389.00294 -389.00294 0.79630108 0.97077515 0.75746448 0.66066361 -389.00294 0 134800 -389.00294 -389.00294 -0.045809173 -0.081776812 -0.069993763 0.014343056 -389.00294 0 134900 -389.00294 -389.00294 -0.0093315054 0.020455581 -0.035284946 -0.013165151 -389.00294 0 135000 -389.00294 -389.00294 -0.075996949 -0.14575956 0.03329458 -0.11552587 -389.00294 0 135100 -389.00294 -389.00294 -0.02065699 -0.060688004 -0.0058296377 0.0045466722 -389.00294 0 135200 -389.00294 -389.00294 -0.0019353815 -0.0013983228 -0.001158582 -0.0032492397 -389.00294 0 135300 -389.00294 -389.00294 -8.4160553e-07 -3.7741705e-07 -2.9979265e-05 2.7831866e-05 -389.00294 0 135400 -389.00294 -389.00294 -8.6850091e-09 9.1296553e-08 -1.0181568e-07 -1.5535898e-08 -389.00294 0 135445 -389.00294 -389.00294 8.3237793e-09 1.0015948e-08 7.7671032e-09 7.1882862e-09 -389.00294 0 Loop time of 1.04812 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996337269 -389.002944017 -389.002944017 Force two-norm initial, final = 0.81405 1.89115e-11 Force max component initial, final = 0.661591 1.21429e-11 Final line search alpha, max atom move = 1 1.21429e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89704 | 0.89704 | 0.89704 | 0.0 | 85.59 Neigh | 0.030069 | 0.030069 | 0.030069 | 0.0 | 2.87 Comm | 0.029708 | 0.029708 | 0.029708 | 0.0 | 2.83 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.04 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.09 Other | | 0.08987 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 135445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135445 -389.01357 -389.01357 277.92843 308.88165 78.288457 446.61517 -389.01357 0 135500 -389.01728 -389.01728 -4.5169515 -5.8409151 -7.3129145 -0.39702497 -389.01728 0 135600 -389.01744 -389.01744 6.7311871 5.7428325 11.93692 2.5138088 -389.01744 0 135700 -389.01744 -389.01744 1.5433363 0.70271684 2.5461512 1.3811408 -389.01744 0 135800 -389.01744 -389.01744 -0.34573367 0.062317824 -0.5201127 -0.57940612 -389.01744 0 135900 -389.01744 -389.01744 -0.019877093 -0.12294244 -0.13347301 0.19678417 -389.01744 0 136000 -389.01744 -389.01744 -0.013039044 -0.031707417 0.0034220314 -0.010831746 -389.01744 0 136011 -389.01744 -389.01744 0.0044673011 -0.0075327424 0.015593491 0.0053411542 -389.01744 0 Loop time of 0.589906 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 = -389.013568498 -389.017444214 -389.017444214 Force two-norm initial, final = 0.678575 2.60081e-05 Force max component initial, final = 0.541577 1.89229e-05 Final line search alpha, max atom move = 1 1.89229e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49055 | 0.49055 | 0.49055 | 0.0 | 83.16 Neigh | 0.033967 | 0.033967 | 0.033967 | 0.0 | 5.76 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 2.90 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.04758 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 136011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136011 -389.03207 -389.03207 209.4549 248.66162 48.055772 331.64732 -389.03207 0 136100 -389.03395 -389.03395 -6.6749319 -1.8665492 -6.2473415 -11.910905 -389.03395 0 136200 -389.03398 -389.03398 -3.9751071 -7.552122 -0.80580305 -3.5673963 -389.03398 0 136300 -389.03398 -389.03398 -3.6450068 -2.2063386 -2.1898496 -6.5388321 -389.03398 0 136400 -389.03399 -389.03399 6.0553645 2.5748377 5.898287 9.6929688 -389.03399 0 136500 -389.03399 -389.03399 0.0039242825 0.0043959008 0.0021731879 0.0052037587 -389.03399 0 136600 -389.03399 -389.03399 -1.1019023e-05 0.00015011629 -0.00011211725 -7.1056114e-05 -389.03399 0 136700 -389.03399 -389.03399 -3.541806e-07 7.7771994e-06 -1.2995118e-05 4.1553767e-06 -389.03399 0 136800 -389.03399 -389.03399 -3.9202035e-09 4.7408963e-08 5.3018214e-08 -1.1218779e-07 -389.03399 0 136871 -389.03399 -389.03399 8.7269675e-11 -3.0211088e-09 2.1095653e-09 1.1733525e-09 -389.03399 0 Loop time of 0.905914 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032068608 -389.033990004 -389.033990004 Force two-norm initial, final = 0.515131 5.88056e-12 Force max component initial, final = 0.402377 3.66608e-12 Final line search alpha, max atom move = 1 3.66608e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76133 | 0.76133 | 0.76133 | 0.0 | 84.04 Neigh | 0.043403 | 0.043403 | 0.043403 | 0.0 | 4.79 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 2.86 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.0743 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 136871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136871 -389.04694 -389.04694 136.5437 175.33316 21.095627 213.20231 -389.04694 0 136900 -389.04758 -389.04758 11.199109 24.034168 17.438873 -7.8757149 -389.04758 0 137000 -389.04768 -389.04768 6.5853555 4.9290778 6.791123 8.0358659 -389.04768 0 137100 -389.04769 -389.04769 -0.56639016 -0.27075092 -1.5113513 0.08293169 -389.04769 0 137200 -389.04769 -389.04769 -0.53144487 -0.088549466 -0.016945697 -1.4888395 -389.04769 0 137300 -389.04769 -389.04769 -0.0010779777 -0.0044613913 0.001870688 -0.00064322986 -389.04769 0 137400 -389.04769 -389.04769 0.0039211974 0.0066555303 -9.0229512e-05 0.0051982913 -389.04769 0 137500 -389.04769 -389.04769 0.00010641813 0.00014639819 -9.7322159e-05 0.00027017835 -389.04769 0 137600 -389.04769 -389.04769 1.2386229e-07 -6.2430136e-09 -3.3077911e-08 4.109078e-07 -389.04769 0 137700 -389.04769 -389.04769 -5.4988292e-09 -6.8115595e-09 -3.0848572e-09 -6.600071e-09 -389.04769 0 137800 -389.04769 -389.04769 -1.3320674e-08 -3.6132603e-09 -1.5464199e-08 -2.0884561e-08 -389.04769 0 137802 -389.04769 -389.04769 -5.5286632e-09 -4.5855761e-09 -9.3623046e-09 -2.6381091e-09 -389.04769 0 Loop time of 1.03606 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046943431 -389.047689659 -389.047689659 Force two-norm initial, final = 0.341306 1.37453e-11 Force max component initial, final = 0.258766 1.1367e-11 Final line search alpha, max atom move = 1 1.1367e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87847 | 0.87847 | 0.87847 | 0.0 | 84.79 Neigh | 0.037536 | 0.037536 | 0.037536 | 0.0 | 3.62 Comm | 0.029742 | 0.029742 | 0.029742 | 0.0 | 2.87 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.08909 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 137802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137802 -389.05518 -389.05518 65.892593 98.644992 -2.3485463 101.38133 -389.05518 0 137900 -389.05535 -389.05535 -1.9424321 -1.8205737 -2.5791146 -1.4276079 -389.05535 0 138000 -389.05535 -389.05535 0.0016120829 0.00017353854 0.0080882655 -0.0034255554 -389.05535 0 138068 -389.05535 -389.05535 0.0207518 0.020834665 0.024974109 0.016446627 -389.05535 0 Loop time of 0.297344 on 1 procs for 266 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 = -389.055180865 -389.055347155 -389.055347155 Force two-norm initial, final = 0.174059 4.45432e-05 Force max component initial, final = 0.123075 3.03236e-05 Final line search alpha, max atom move = 1 3.03236e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24794 | 0.24794 | 0.24794 | 0.0 | 83.38 Neigh | 0.014924 | 0.014924 | 0.014924 | 0.0 | 5.02 Comm | 0.0085871 | 0.0085871 | 0.0085871 | 0.0 | 2.89 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.09 Other | | 0.02557 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 138068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138068 -389.05535 -389.05535 -1.7308595 21.863803 -23.648285 -3.4080965 -389.05535 0 138100 -389.05535 -389.05535 -0.054350017 -0.015693945 -0.057702528 -0.089653577 -389.05535 0 138200 -389.05535 -389.05535 0.014743656 0.018246084 0.013225603 0.012759282 -389.05535 0 138300 -389.05535 -389.05535 0.0001051867 0.00011551125 9.7708141e-05 0.00010234072 -389.05535 0 138400 -389.05535 -389.05535 -1.0669151e-06 -1.4035661e-06 -8.7208888e-07 -9.2509036e-07 -389.05535 0 138500 -389.05535 -389.05535 -8.9527831e-09 -1.9812456e-10 -1.7246225e-08 -9.4139992e-09 -389.05535 0 Loop time of 0.459479 on 1 procs for 432 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055348875 -389.055350098 -389.055350098 Force two-norm initial, final = 0.0393331 2.57738e-11 Force max component initial, final = 0.0287116 2.09395e-11 Final line search alpha, max atom move = 1 2.09395e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40367 | 0.40367 | 0.40367 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.84 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.11 Other | | 0.04215 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138500 -389.04737 -389.04737 -68.299128 -54.796229 -44.620813 -105.48034 -389.04737 0 138600 -389.04755 -389.04755 0.17709537 0.26841289 -0.52472413 0.78759734 -389.04755 0 138700 -389.04755 -389.04755 -0.0040847028 -0.0023687663 0.010931951 -0.020817293 -389.04755 0 138800 -389.04755 -389.04755 0.0013002713 0.00054082911 0.0034965378 -0.00013655308 -389.04755 0 138854 -389.04755 -389.04755 1.1603581e-05 -0.00036472619 0.00026903382 0.00013050311 -389.04755 0 Loop time of 0.426436 on 1 procs for 354 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047367141 -389.047547292 -389.047547292 Force two-norm initial, final = 0.156924 1.95388e-06 Force max component initial, final = 0.128064 4.42772e-07 Final line search alpha, max atom move = 1 4.42772e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35654 | 0.35654 | 0.35654 | 0.0 | 83.61 Neigh | 0.018569 | 0.018569 | 0.018569 | 0.0 | 4.35 Comm | 0.012636 | 0.012636 | 0.012636 | 0.0 | 2.96 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.03809 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 138854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138854 -389.03251 -389.03251 -135.74747 -131.13572 -66.919039 -209.18766 -389.03251 0 138900 -389.03321 -389.03321 -10.616899 1.0803704 -26.254355 -6.6767117 -389.03321 0 139000 -389.03326 -389.03326 1.3765899 0.81777931 1.7990029 1.5129876 -389.03326 0 139100 -389.03326 -389.03326 0.048944079 0.057414948 -0.30940783 0.39882512 -389.03326 0 139200 -389.03326 -389.03326 -0.00032030461 -0.0020334651 0.00038265583 0.00068989542 -389.03326 0 139300 -389.03326 -389.03326 -2.1925321e-06 -2.341403e-06 -2.442538e-06 -1.7936553e-06 -389.03326 0 139308 -389.03326 -389.03326 4.2354534e-06 3.5943938e-06 3.851329e-06 5.2606373e-06 -389.03326 0 Loop time of 0.508691 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032513626 -389.033263773 -389.033263773 Force two-norm initial, final = 0.315969 9.13453e-09 Force max component initial, final = 0.253948 6.38614e-09 Final line search alpha, max atom move = 1 6.38614e-09 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42482 | 0.42482 | 0.42482 | 0.0 | 83.51 Neigh | 0.024002 | 0.024002 | 0.024002 | 0.0 | 4.72 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 2.94 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.04427 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139308 -389.0136 -389.0136 -204.76981 -205.55653 -91.616502 -317.1364 -389.0136 0 139400 -389.01542 -389.01542 -3.0599347 -0.90387472 -1.9902745 -6.2856548 -389.01542 0 139500 -389.01545 -389.01545 -3.7888206 -4.3083916 -1.4488134 -5.6092569 -389.01545 0 139600 -389.01546 -389.01546 -2.5220489 -2.247654 -4.4140259 -0.90446686 -389.01546 0 139700 -389.01547 -389.01547 -0.65923539 -2.3827005 -0.032778206 0.43777248 -389.01547 0 139800 -389.01547 -389.01547 -0.19529897 0.341645 -0.82479624 -0.10274567 -389.01547 0 139900 -389.01547 -389.01547 -0.17958331 0.45302714 -0.64665712 -0.34511994 -389.01547 0 140000 -389.01547 -389.01547 -0.16808389 -0.21423915 0.084410882 -0.37442339 -389.01547 0 140100 -389.01547 -389.01547 -0.030061213 0.017426101 -0.058015803 -0.049593939 -389.01547 0 140200 -389.01547 -389.01547 -0.013293733 -0.023918309 -0.02650747 0.010544578 -389.01547 0 140300 -389.01547 -389.01547 -0.0010450382 0.00058239547 -0.0027786225 -0.00093888767 -389.01547 0 140400 -389.01547 -389.01547 -0.0004027882 -0.00018128757 -0.00050865459 -0.00051842245 -389.01547 0 140500 -389.01547 -389.01547 -4.5331368e-06 -4.9090646e-06 -4.397113e-06 -4.2932329e-06 -389.01547 0 140600 -389.01547 -389.01547 -1.2730503e-08 -1.439602e-08 -1.4126373e-08 -9.6691162e-09 -389.01547 0 140621 -389.01547 -389.01547 5.1429745e-09 9.5624137e-10 7.3184603e-09 7.154222e-09 -389.01547 0 Loop time of 1.41751 on 1 procs for 1313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01359631 -389.015473278 -389.015473278 Force two-norm initial, final = 0.480304 1.2863e-11 Force max component initial, final = 0.384905 8.87829e-12 Final line search alpha, max atom move = 1 8.87829e-12 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2102 | 1.2102 | 1.2102 | 0.0 | 85.37 Neigh | 0.040456 | 0.040456 | 0.040456 | 0.0 | 2.85 Comm | 0.040795 | 0.040795 | 0.040795 | 0.0 | 2.88 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.02 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.11 Other | | 0.1243 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 78 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 : 140621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140621 -388.9953 -388.9953 -274.2398 -273.357 -118.81737 -430.54504 -388.9953 0 140700 -388.99907 -388.99907 -5.0018057 -16.834995 1.61709 0.21248785 -388.99907 0 140800 -388.99915 -388.99915 -0.30961406 -2.1660667 0.5242761 0.71294844 -388.99915 0 140900 -388.99915 -388.99915 0.77782949 0.50180144 0.85863279 0.97305425 -388.99915 0 141000 -388.99915 -388.99915 0.29367668 -1.2922983 1.435913 0.73741533 -388.99915 0 141100 -388.99915 -388.99915 0.052458862 0.04298809 0.062725851 0.051662645 -388.99915 0 141200 -388.99915 -388.99915 0.012311656 0.0074143875 0.019034558 0.010486023 -388.99915 0 141300 -388.99915 -388.99915 0.00021236528 -0.00027768453 0.00084108584 7.369454e-05 -388.99915 0 141316 -388.99915 -388.99915 6.8906761e-05 0.00037992399 -0.00030500238 0.00013179868 -388.99915 0 Loop time of 0.786284 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995299474 -388.999152642 -388.999152642 Force two-norm initial, final = 0.647022 6.49449e-07 Force max component initial, final = 0.522348 4.60729e-07 Final line search alpha, max atom move = 1 4.60729e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65558 | 0.65558 | 0.65558 | 0.0 | 83.38 Neigh | 0.037552 | 0.037552 | 0.037552 | 0.0 | 4.78 Comm | 0.023722 | 0.023722 | 0.023722 | 0.0 | 3.02 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.06851 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 141316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141316 -388.9847 -388.9847 -342.95604 -330.13834 -148.8166 -549.91317 -388.9847 0 141400 -388.99149 -388.99149 -2.2602417 -5.5477006 1.0579806 -2.291005 -388.99149 0 141500 -388.99172 -388.99172 0.3924815 3.9776276 -3.4993021 0.69911899 -388.99172 0 141600 -388.99172 -388.99172 -0.00061207007 -0.016783456 0.0001744817 0.014772764 -388.99172 0 141700 -388.99172 -388.99172 -2.9193439e-06 -6.0430271e-05 0.00024505394 -0.0001933817 -388.99172 0 141800 -388.99172 -388.99172 -1.719884e-07 -4.2352984e-07 -7.4891979e-09 -8.4946174e-08 -388.99172 0 141900 -388.99172 -388.99172 -1.464056e-08 -1.6233459e-08 -1.6647018e-08 -1.1041202e-08 -388.99172 0 141921 -388.99172 -388.99172 8.2371551e-10 4.696776e-10 1.5347568e-09 4.6671215e-10 -388.99172 0 Loop time of 0.644232 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984696561 -388.991721858 -388.991721858 Force two-norm initial, final = 0.814172 8.75758e-12 Force max component initial, final = 0.666789 2.20386e-12 Final line search alpha, max atom move = 1 2.20386e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52411 | 0.52411 | 0.52411 | 0.0 | 81.35 Neigh | 0.048024 | 0.048024 | 0.048024 | 0.0 | 7.45 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 2.99 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.10 Other | | 0.05208 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 141921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141921 -388.99141 -388.99141 -403.87906 -366.47405 -178.98938 -666.17376 -388.99141 0 142000 -389.00178 -389.00178 -36.935584 -6.423575 -69.610741 -34.772435 -389.00178 0 142100 -389.00261 -389.00261 1.1107916 7.0549937 -2.0911331 -1.6314859 -389.00261 0 142200 -389.00262 -389.00262 0.63328169 0.41973693 0.75804392 0.72206423 -389.00262 0 142300 -389.00262 -389.00262 0.089026046 0.48297588 -0.34493508 0.12903734 -389.00262 0 142400 -389.00262 -389.00262 -0.0025943988 -0.0090804867 -0.0079904506 0.009287741 -389.00262 0 142500 -389.00262 -389.00262 0.099569616 0.10248618 0.094793067 0.1014296 -389.00262 0 142600 -389.00262 -389.00262 -6.3094268e-05 0.00017928056 0.00034768101 -0.00071624438 -389.00262 0 142700 -389.00262 -389.00262 4.7893135e-05 4.6217925e-05 6.7211097e-05 3.0250384e-05 -389.00262 0 142800 -389.00262 -389.00262 -9.4643719e-08 -1.0026064e-07 -9.1627497e-08 -9.2043021e-08 -389.00262 0 142900 -389.00262 -389.00262 -9.8510529e-09 -1.5692275e-08 -1.4944137e-08 1.0832529e-09 -389.00262 0 142926 -389.00262 -389.00262 8.7532546e-09 1.586359e-08 1.1721637e-08 -1.3254637e-09 -389.00262 0 Loop time of 1.04571 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991408867 -389.002620058 -389.002620058 Force two-norm initial, final = 0.967001 2.39945e-11 Force max component initial, final = 0.80711 1.92013e-11 Final line search alpha, max atom move = 1 1.92013e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8774 | 0.8774 | 0.8774 | 0.0 | 83.90 Neigh | 0.049836 | 0.049836 | 0.049836 | 0.0 | 4.77 Comm | 0.030444 | 0.030444 | 0.030444 | 0.0 | 2.91 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.10 Other | | 0.08677 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 142926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142926 -389.02555 -389.02555 -445.55894 -371.36488 -204.24605 -761.0659 -389.02555 0 143000 -389.03954 -389.03954 -3.4798924 -7.2865329 -11.601787 8.4486429 -389.03954 0 143100 -389.04036 -389.04036 -37.69868 -44.584589 -21.977889 -46.533563 -389.04036 0 143200 -389.04038 -389.04038 -3.0074098 3.1090407 -7.9755941 -4.1556758 -389.04038 0 143300 -389.04038 -389.04038 -0.19868321 -0.25191045 -0.18922134 -0.15491785 -389.04038 0 143400 -389.04038 -389.04038 0.009983237 0.009591715 0.0089098145 0.011448182 -389.04038 0 143500 -389.04038 -389.04038 -0.00033505467 -0.00061392084 -0.00029718466 -9.4058498e-05 -389.04038 0 143600 -389.04038 -389.04038 2.4584905e-06 6.283826e-07 4.0972139e-06 2.649875e-06 -389.04038 0 143700 -389.04038 -389.04038 1.612568e-08 1.8753302e-08 1.3311725e-08 1.6312013e-08 -389.04038 0 143769 -389.04038 -389.04038 1.8890406e-09 4.1610091e-10 -9.3401937e-10 6.1850402e-09 -389.04038 0 Loop time of 0.990687 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 = -389.025548281 -389.04037947 -389.04037947 Force two-norm initial, final = 1.08006 9.68367e-12 Force max component initial, final = 0.921115 7.48628e-12 Final line search alpha, max atom move = 1 7.48628e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8168 | 0.8168 | 0.8168 | 0.0 | 82.45 Neigh | 0.05688 | 0.05688 | 0.05688 | 0.0 | 5.74 Comm | 0.030249 | 0.030249 | 0.030249 | 0.0 | 3.05 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.10 Other | | 0.08558 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 118 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 : 143769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143769 -389.09174 -389.09174 -454.00906 -338.41545 -216.34426 -807.26748 -389.09174 0 143800 -389.10498 -389.10498 79.6775 117.90492 214.04382 -92.916245 -389.10498 0 143900 -389.10702 -389.10702 53.074443 48.103528 60.870757 50.249044 -389.10702 0 144000 -389.10727 -389.10727 0.25968531 0.6432741 -0.12959882 0.26538063 -389.10727 0 144100 -389.10727 -389.10727 0.55601686 0.30196527 0.97015855 0.39592678 -389.10727 0 144200 -389.10727 -389.10727 -0.38777689 -0.37371486 -0.40657184 -0.38304396 -389.10727 0 144300 -389.10727 -389.10727 0.033714237 0.027667739 0.041314619 0.032160353 -389.10727 0 144400 -389.10727 -389.10727 0.00014851316 -0.0010018935 0.0011526212 0.00029481175 -389.10727 0 144419 -389.10727 -389.10727 -5.2002973e-05 -0.0009283631 0.00052955859 0.00024279559 -389.10727 0 Loop time of 0.748744 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 = -389.091735944 -389.107273911 -389.107273911 Force two-norm initial, final = 1.11969 1.33087e-06 Force max component initial, final = 0.975872 1.12084e-06 Final line search alpha, max atom move = 1 1.12084e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60974 | 0.60974 | 0.60974 | 0.0 | 81.44 Neigh | 0.050754 | 0.050754 | 0.050754 | 0.0 | 6.78 Comm | 0.023502 | 0.023502 | 0.023502 | 0.0 | 3.14 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.10 Other | | 0.06384 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 107 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 : 144419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144419 -389.18368 -389.18368 -425.48044 -276.71888 -209.81983 -789.90262 -389.18368 0 144500 -389.19649 -389.19649 -85.673747 -96.449651 -76.555741 -84.015851 -389.19649 0 144600 -389.19677 -389.19677 -0.92797453 -0.60147714 -0.43172096 -1.7507255 -389.19677 0 144700 -389.19677 -389.19677 -1.1904105 -0.91055238 -1.6657802 -0.99489893 -389.19677 0 144800 -389.19677 -389.19677 0.00044819967 0.001976433 0.0023059172 -0.0029377512 -389.19677 0 144900 -389.19677 -389.19677 6.1653442e-05 0.00076308613 -0.0015089331 0.00093080731 -389.19677 0 145000 -389.19677 -389.19677 1.5233745e-05 3.4399934e-05 -2.4253918e-06 1.3726693e-05 -389.19677 0 145100 -389.19677 -389.19677 1.9652202e-07 2.420801e-07 2.0792952e-07 1.3955644e-07 -389.19677 0 145200 -389.19677 -389.19677 -2.3609608e-08 6.0820595e-09 -1.2259841e-08 -6.4651041e-08 -389.19677 0 145258 -389.19677 -389.19677 -4.4520366e-09 -1.0157535e-08 -1.151245e-08 8.3138748e-09 -389.19677 0 Loop time of 0.922887 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183675872 -389.196771095 -389.196771095 Force two-norm initial, final = 1.07283 2.13633e-11 Force max component initial, final = 0.953783 1.38877e-11 Final line search alpha, max atom move = 1 1.38877e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7776 | 0.7776 | 0.7776 | 0.0 | 84.26 Neigh | 0.037043 | 0.037043 | 0.037043 | 0.0 | 4.01 Comm | 0.026894 | 0.026894 | 0.026894 | 0.0 | 2.91 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.08032 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 145258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145258 -389.28749 -389.28749 -371.82708 -208.37872 -187.1115 -719.99103 -389.28749 0 145300 -389.29587 -389.29587 -14.022808 -29.53753 -10.796837 -1.734058 -389.29587 0 145400 -389.29682 -389.29682 -1.4910853 -2.1440647 -1.7939247 -0.53526662 -389.29682 0 145500 -389.29691 -389.29691 -0.68851498 1.1242748 -0.73935245 -2.4504673 -389.29691 0 145600 -389.29691 -389.29691 0.032899102 -0.022014622 0.2118266 -0.091114668 -389.29691 0 145700 -389.29691 -389.29691 -0.00016066133 -0.0014819036 0.0028604479 -0.0018605283 -389.29691 0 145800 -389.29691 -389.29691 -2.0053974e-05 -5.7831239e-05 2.6142772e-05 -2.8473454e-05 -389.29691 0 145900 -389.29691 -389.29691 -2.8185816e-06 -3.0936799e-06 -2.5809209e-06 -2.7811438e-06 -389.29691 0 146000 -389.29691 -389.29691 -6.3924145e-09 7.4423533e-08 -5.9010385e-10 -9.3010673e-08 -389.29691 0 146084 -389.29691 -389.29691 2.5174225e-08 3.6645794e-08 1.3380302e-08 2.5496578e-08 -389.29691 0 Loop time of 0.907879 on 1 procs for 826 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 = -389.287486651 -389.296911462 -389.296911462 Force two-norm initial, final = 0.96095 5.82011e-11 Force max component initial, final = 0.868529 4.41627e-11 Final line search alpha, max atom move = 1 4.41627e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73889 | 0.73889 | 0.73889 | 0.0 | 81.39 Neigh | 0.064996 | 0.064996 | 0.064996 | 0.0 | 7.16 Comm | 0.027776 | 0.027776 | 0.027776 | 0.0 | 3.06 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.10 Other | | 0.07514 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 125 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 : 146084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146084 -389.38917 -389.38917 -309.1103 -152.99486 -154.68128 -619.65476 -389.38917 0 146100 -389.39379 -389.39379 -174.39396 -98.211132 -58.971768 -365.99899 -389.39379 0 146200 -389.39521 -389.39521 1.0424748 10.408908 -6.2690274 -1.0124561 -389.39521 0 146300 -389.39524 -389.39524 0.061075618 0.033329344 0.48716514 -0.33726763 -389.39524 0 146400 -389.39524 -389.39524 -0.32318831 -0.30283409 -0.34658807 -0.32014277 -389.39524 0 146500 -389.39524 -389.39524 0.00032331371 0.0062065908 -0.0093523412 0.0041156915 -389.39524 0 146600 -389.39524 -389.39524 3.86322e-05 3.78223e-05 4.6318302e-05 3.1755998e-05 -389.39524 0 146700 -389.39524 -389.39524 3.1491405e-08 7.0371633e-08 6.7251547e-08 -4.3148964e-08 -389.39524 0 146800 -389.39524 -389.39524 1.3648517e-09 -3.0545685e-08 1.8995953e-08 1.5644287e-08 -389.39524 0 146849 -389.39524 -389.39524 -1.7035699e-08 -3.9858789e-08 1.5131607e-08 -2.6379915e-08 -389.39524 0 Loop time of 0.775416 on 1 procs for 765 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 = -389.389167702 -389.395240766 -389.395240766 Force two-norm initial, final = 0.816346 6.05683e-11 Force max component initial, final = 0.746941 4.80095e-11 Final line search alpha, max atom move = 1 4.80095e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64147 | 0.64147 | 0.64147 | 0.0 | 82.73 Neigh | 0.046994 | 0.046994 | 0.046994 | 0.0 | 6.06 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 2.99 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.09 Other | | 0.06282 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 104 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 : 146849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146849 -389.47817 -389.47817 -248.76412 -120.62527 -118.33418 -507.33291 -389.47817 0 146900 -389.48152 -389.48152 -63.660641 -41.436505 -65.941732 -83.603687 -389.48152 0 147000 -389.48173 -389.48173 -0.92201392 -2.2333142 0.34654234 -0.87926993 -389.48173 0 147100 -389.48173 -389.48173 0.87186196 0.73250832 0.31390232 1.5691752 -389.48173 0 147200 -389.48173 -389.48173 0.1495023 0.16997324 0.12099299 0.15754067 -389.48173 0 147300 -389.48173 -389.48173 -0.063930577 -0.064304585 -0.32734179 0.19985464 -389.48173 0 147400 -389.48173 -389.48173 -0.00012119313 -0.00015190187 7.1852552e-06 -0.00021886277 -389.48173 0 147500 -389.48173 -389.48173 -9.9633476e-06 -7.6710231e-05 0.00012038864 -7.3568449e-05 -389.48173 0 147600 -389.48173 -389.48173 -4.5002414e-08 -1.429992e-07 2.6182312e-07 -2.5383117e-07 -389.48173 0 147700 -389.48173 -389.48173 -1.1886276e-08 -5.8162496e-09 -2.0921034e-08 -8.9215446e-09 -389.48173 0 147791 -389.48173 -389.48173 -6.7956176e-10 -3.6197908e-10 3.3040209e-10 -2.0071083e-09 -389.48173 0 Loop time of 0.958215 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478169658 -389.481730532 -389.481730532 Force two-norm initial, final = 0.663306 2.75071e-12 Force max component initial, final = 0.611215 2.41856e-12 Final line search alpha, max atom move = 1 2.41856e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80975 | 0.80975 | 0.80975 | 0.0 | 84.51 Neigh | 0.037318 | 0.037318 | 0.037318 | 0.0 | 3.89 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 2.93 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.10 Other | | 0.08198 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 147791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147791 -389.54783 -389.54783 -192.5407 -107.23805 -81.558829 -388.82522 -389.54783 0 147800 -389.54894 -389.54894 -33.129608 -66.992098 -77.645699 45.248974 -389.54894 0 147900 -389.54965 -389.54965 -7.7274609 -6.5000378 -7.8750794 -8.8072654 -389.54965 0 148000 -389.54967 -389.54967 0.39356472 0.60254979 0.12291501 0.45522936 -389.54967 0 148100 -389.54967 -389.54967 0.29252817 0.20646465 0.35675377 0.31436609 -389.54967 0 148200 -389.54967 -389.54967 -0.099289442 -0.10110918 -0.088255324 -0.10850383 -389.54967 0 148300 -389.54967 -389.54967 0.036163859 0.044630612 0.031385957 0.032475008 -389.54967 0 148400 -389.54967 -389.54967 0.00016680805 -0.0038567655 0.0013987998 0.0029583898 -389.54967 0 148500 -389.54967 -389.54967 5.6611745e-05 -0.00011671571 0.0002183599 6.8191044e-05 -389.54967 0 148600 -389.54967 -389.54967 -3.2113719e-09 -1.2557785e-08 -1.6707103e-08 1.9630772e-08 -389.54967 0 148700 -389.54967 -389.54967 8.0040307e-10 -4.7176303e-11 2.0936153e-09 3.5477018e-10 -389.54967 0 Loop time of 0.895374 on 1 procs for 909 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547826508 -389.549667704 -389.549667704 Force two-norm initial, final = 0.508805 3.90464e-12 Force max component initial, final = 0.468257 2.52047e-12 Final line search alpha, max atom move = 1 2.52047e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75395 | 0.75395 | 0.75395 | 0.0 | 84.21 Neigh | 0.040576 | 0.040576 | 0.040576 | 0.0 | 4.53 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 2.93 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.07361 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 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 : 148700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148700 -389.59461 -389.59461 -133.10383 -90.857361 -45.724833 -262.72929 -389.59461 0 148800 -389.59535 -389.59535 3.567278 5.5315163 -0.38286571 5.5531834 -389.59535 0 148900 -389.59535 -389.59535 0.91818467 1.2869944 1.3489199 0.11863973 -389.59535 0 149000 -389.59536 -389.59536 0.40443774 -0.15750973 0.94803163 0.42279132 -389.59536 0 149100 -389.59536 -389.59536 -0.11000479 -0.11661308 -0.12084094 -0.092560351 -389.59536 0 149200 -389.59536 -389.59536 0.030758441 0.038732295 0.019654223 0.033888803 -389.59536 0 149300 -389.59536 -389.59536 1.582223e-06 2.4953549e-05 1.0221774e-07 -2.0309098e-05 -389.59536 0 149400 -389.59536 -389.59536 -8.325589e-06 -7.5242672e-06 -8.2663058e-06 -9.186194e-06 -389.59536 0 149500 -389.59536 -389.59536 -1.9880679e-08 -2.5502317e-08 -1.9313024e-08 -1.4826695e-08 -389.59536 0 149526 -389.59536 -389.59536 -5.2530839e-10 -1.6589065e-09 -4.1792564e-12 8.7160554e-11 -389.59536 0 Loop time of 0.799538 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.59460552 -389.595355862 -389.595355862 Force two-norm initial, final = 0.347066 4.27952e-12 Force max component initial, final = 0.316313 1.99682e-12 Final line search alpha, max atom move = 1 1.99682e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69132 | 0.69132 | 0.69132 | 0.0 | 86.46 Neigh | 0.017104 | 0.017104 | 0.017104 | 0.0 | 2.14 Comm | 0.022176 | 0.022176 | 0.022176 | 0.0 | 2.77 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.10 Other | | 0.06799 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 149526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149526 -389.61757 -389.61757 -69.693279 -61.087718 -12.553461 -135.43866 -389.61757 0 149600 -389.61774 -389.61774 0.73075748 -0.69992693 0.24614367 2.6460557 -389.61774 0 149700 -389.61774 -389.61774 1.3038443 0.96400425 2.1540152 0.79351338 -389.61774 0 149800 -389.61774 -389.61774 1.0414797 0.47684528 0.53954644 2.1080473 -389.61774 0 149900 -389.61774 -389.61774 -4.8481563 -4.5923529 -4.0530277 -5.8990882 -389.61774 0 150000 -389.61774 -389.61774 -0.045446493 -0.15019161 -0.037703339 0.051555473 -389.61774 0 150100 -389.61774 -389.61774 -0.0052068395 -0.025177443 -0.043129268 0.052686193 -389.61774 0 150200 -389.61774 -389.61774 0.1339204 0.16943521 0.11967845 0.11264754 -389.61774 0 150300 -389.61774 -389.61774 6.061275e-05 -0.00034532767 -6.1221067e-05 0.00058838699 -389.61774 0 150400 -389.61774 -389.61774 2.7113165e-07 1.1387511e-05 4.6222836e-06 -1.51964e-05 -389.61774 0 150500 -389.61774 -389.61774 7.5285303e-08 -8.7992325e-08 8.3525489e-08 2.3032275e-07 -389.61774 0 150600 -389.61774 -389.61774 1.2903488e-08 1.5276833e-08 1.970943e-08 3.724201e-09 -389.61774 0 Loop time of 1.05604 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.617567752 -389.617744489 -389.617744489 Force two-norm initial, final = 0.182777 3.16601e-11 Force max component initial, final = 0.163032 2.37213e-11 Final line search alpha, max atom move = 1 2.37213e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92384 | 0.92384 | 0.92384 | 0.0 | 87.48 Neigh | 0.010265 | 0.010265 | 0.010265 | 0.0 | 0.97 Comm | 0.028896 | 0.028896 | 0.028896 | 0.0 | 2.74 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.09173 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 150600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150600 -389.61818 -389.61818 -7.9285777 -24.884214 15.839461 -14.74098 -389.61818 0 150700 -389.61818 -389.61818 -0.0024704116 -0.031231838 -0.0064831659 0.030303769 -389.61818 0 150770 -389.61818 -389.61818 0.0057067037 -0.0010143625 0.022301098 -0.0041666243 -389.61818 0 Loop time of 0.163478 on 1 procs for 170 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 = -389.618181759 -389.618183646 -389.618183646 Force two-norm initial, final = 0.0397316 2.73703e-05 Force max component initial, final = 0.0299511 2.68408e-05 Final line search alpha, max atom move = 1 2.68408e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14446 | 0.14446 | 0.14446 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043628 | 0.0043628 | 0.0043628 | 0.0 | 2.67 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.10 Other | | 0.01447 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150770 -389.5946 -389.5946 67.960799 28.348294 42.765908 132.7682 -389.5946 0 150800 -389.59476 -389.59476 3.2926151 4.6492758 -2.2576989 7.4862685 -389.59476 0 150900 -389.59477 -389.59477 2.0882542 1.7918726 5.1900313 -0.71714124 -389.59477 0 151000 -389.59477 -389.59477 1.5355818 1.5897423 -0.15155268 3.1685558 -389.59477 0 151100 -389.59477 -389.59477 1.8256936 1.6854297 3.741646 0.050005289 -389.59477 0 151200 -389.59478 -389.59478 -0.0042899577 -0.0078337031 -0.018674933 0.013638763 -389.59478 0 151246 -389.59478 -389.59478 0.020711249 0.0025322388 0.06829563 -0.0086941231 -389.59478 0 Loop time of 0.472654 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594596484 -389.594777323 -389.594777323 Force two-norm initial, final = 0.17509 8.43327e-05 Force max component initial, final = 0.159801 8.22094e-05 Final line search alpha, max atom move = 1 8.22094e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4068 | 0.4068 | 0.4068 | 0.0 | 86.07 Neigh | 0.01244 | 0.01244 | 0.01244 | 0.0 | 2.63 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 2.78 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.03973 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 151246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151246 -389.57294 -389.57294 53.818328 18.347906 36.360362 106.74672 -389.57294 0 151300 -389.57308 -389.57308 2.4379587 4.0833973 2.6014432 0.62903552 -389.57308 0 151400 -389.57308 -389.57308 0.79786419 0.017175047 0.13366614 2.2427514 -389.57308 0 151500 -389.57309 -389.57309 1.6027961 0.97180563 1.0707619 2.7658206 -389.57309 0 151600 -389.57309 -389.57309 -1.1275261 -2.5369435 -2.628193 1.7825581 -389.57309 0 151700 -389.57309 -389.57309 -0.06063849 -0.10682813 -0.041531161 -0.033556176 -389.57309 0 151800 -389.57309 -389.57309 -0.014100067 -0.023123808 -0.015691388 -0.0034850049 -389.57309 0 151900 -389.57309 -389.57309 -0.00059566265 -0.0016756142 -0.00021022555 9.8851842e-05 -389.57309 0 152000 -389.57309 -389.57309 9.7578206e-07 -5.468276e-06 -3.7347553e-06 1.2130377e-05 -389.57309 0 152100 -389.57309 -389.57309 -7.2055336e-09 -6.354162e-10 -1.1005011e-08 -9.9761737e-09 -389.57309 0 152116 -389.57309 -389.57309 -3.164128e-09 -3.3457642e-08 5.917236e-08 -3.5207102e-08 -389.57309 0 Loop time of 0.851172 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 = -389.572941682 -389.573087455 -389.573087455 Force two-norm initial, final = 0.14188 9.29298e-11 Force max component initial, final = 0.128493 7.12326e-11 Final line search alpha, max atom move = 1 7.12326e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74446 | 0.74446 | 0.74446 | 0.0 | 87.46 Neigh | 0.011298 | 0.011298 | 0.011298 | 0.0 | 1.33 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 2.71 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.07132 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 152116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152116 -389.53779 -389.53779 99.815417 52.012303 48.587112 198.84684 -389.53779 0 152200 -389.53822 -389.53822 -0.51355958 -0.6269222 -0.82717026 -0.086586285 -389.53822 0 152300 -389.53823 -389.53823 0.10668525 0.14199919 0.17400395 0.0040526171 -389.53823 0 152400 -389.53823 -389.53823 0.021665678 0.016159641 0.025238074 0.023599318 -389.53823 0 152500 -389.53823 -389.53823 -0.0024413923 -0.0022128899 -0.0023879951 -0.0027232918 -389.53823 0 152600 -389.53823 -389.53823 -4.030582e-07 5.424416e-07 -3.017208e-07 -1.4498954e-06 -389.53823 0 152700 -389.53823 -389.53823 -1.0102229e-09 -3.9678903e-09 1.4256031e-08 -1.3318809e-08 -389.53823 0 152748 -389.53823 -389.53823 2.2652092e-08 3.0693691e-08 2.37574e-08 1.3505186e-08 -389.53823 0 Loop time of 0.646909 on 1 procs for 632 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537787646 -389.538228196 -389.538228196 Force two-norm initial, final = 0.2604 5.11603e-11 Force max component initial, final = 0.239373 3.69549e-11 Final line search alpha, max atom move = 1 3.69549e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54094 | 0.54094 | 0.54094 | 0.0 | 83.62 Neigh | 0.033001 | 0.033001 | 0.033001 | 0.0 | 5.10 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 2.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.05321 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 73 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 : 152748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152748 -389.49489 -389.49489 134.42974 78.829996 52.804003 271.65521 -389.49489 0 152800 -389.49561 -389.49561 15.317969 9.0084785 17.453499 19.491929 -389.49561 0 152900 -389.49567 -389.49567 -0.0063132457 0.30850448 0.39058805 -0.71803227 -389.49567 0 153000 -389.49567 -389.49567 0.050101246 0.10771425 0.21180206 -0.16921257 -389.49567 0 153100 -389.49567 -389.49567 0.029027377 0.14975397 0.23366106 -0.2963329 -389.49567 0 153200 -389.49567 -389.49567 -0.002666002 -0.014941555 -0.00017987568 0.0071234248 -389.49567 0 153300 -389.49567 -389.49567 -2.7431039e-05 0.0021097177 -0.0010991021 -0.0010929087 -389.49567 0 153400 -389.49567 -389.49567 4.1551405e-06 -2.3507948e-05 3.1738717e-06 3.2799497e-05 -389.49567 0 153408 -389.49567 -389.49567 1.0358595e-05 1.1258394e-05 1.0395617e-05 9.4217736e-06 -389.49567 0 Loop time of 0.663182 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494889991 -389.495668772 -389.495668772 Force two-norm initial, final = 0.353536 2.51198e-08 Force max component initial, final = 0.327066 1.35574e-08 Final line search alpha, max atom move = 1 1.35574e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55232 | 0.55232 | 0.55232 | 0.0 | 83.28 Neigh | 0.037612 | 0.037612 | 0.037612 | 0.0 | 5.67 Comm | 0.019411 | 0.019411 | 0.019411 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.05307 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 153408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153408 -389.44978 -389.44978 156.70331 96.91253 51.293407 321.904 -389.44978 0 153500 -389.45081 -389.45081 9.1776581 14.420009 12.620425 0.49254034 -389.45081 0 153600 -389.45083 -389.45083 0.52858562 0.34929571 0.57205122 0.66440993 -389.45083 0 153700 -389.45083 -389.45083 -0.074389701 -0.68975079 0.41349169 0.05309 -389.45083 0 153800 -389.45083 -389.45083 -0.0088093572 -0.021698663 -0.0060215182 0.0012921094 -389.45083 0 153900 -389.45083 -389.45083 0.001522699 -0.02618981 -0.0048382976 0.035596204 -389.45083 0 154000 -389.45083 -389.45083 0.0015093384 -0.00033038479 -0.0011865897 0.0060449896 -389.45083 0 154071 -389.45083 -389.45083 2.6552528e-05 0.00022023228 1.6468533e-05 -0.00015704323 -389.45083 0 Loop time of 0.679505 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449775788 -389.450831959 -389.450831959 Force two-norm initial, final = 0.416722 1.35783e-06 Force max component initial, final = 0.38764 2.65262e-07 Final line search alpha, max atom move = 1 2.65262e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56772 | 0.56772 | 0.56772 | 0.0 | 83.55 Neigh | 0.034948 | 0.034948 | 0.034948 | 0.0 | 5.14 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.92 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.05624 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 154071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154071 -389.40731 -389.40731 167.0437 105.17246 46.895472 349.06315 -389.40731 0 154100 -389.40826 -389.40826 29.626352 6.0264336 75.644785 7.2078364 -389.40826 0 154200 -389.4085 -389.4085 -1.300469 -0.96080941 -18.007341 15.066743 -389.4085 0 154300 -389.4085 -389.4085 0.37562406 0.24696972 0.41003591 0.46986657 -389.4085 0 154400 -389.4085 -389.4085 -0.0011374906 0.0073900286 0.014373951 -0.025176451 -389.4085 0 154500 -389.4085 -389.4085 1.7755861e-08 -4.3161678e-07 1.0836825e-06 -5.9879811e-07 -389.4085 0 154581 -389.4085 -389.4085 -1.9950335e-08 -1.7035474e-08 -2.3879388e-08 -1.8936143e-08 -389.4085 0 Loop time of 0.534983 on 1 procs for 510 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407307818 -389.408502861 -389.408502861 Force two-norm initial, final = 0.449317 4.75896e-11 Force max component initial, final = 0.420447 2.8776e-11 Final line search alpha, max atom move = 1 2.8776e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43964 | 0.43964 | 0.43964 | 0.0 | 82.18 Neigh | 0.035835 | 0.035835 | 0.035835 | 0.0 | 6.70 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 2.98 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.04296 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 154581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154581 -389.37123 -389.37123 164.56663 101.08181 40.893896 351.72419 -389.37123 0 154600 -389.37205 -389.37205 0.51844852 -61.590155 -5.7413771 68.886878 -389.37205 0 154700 -389.37237 -389.37237 -0.43420747 -5.1490265 -0.29379965 4.1402038 -389.37237 0 154800 -389.37237 -389.37237 0.3811623 -0.15013261 -0.57874058 1.8723601 -389.37237 0 154900 -389.37238 -389.37238 0.49138601 0.56447717 0.87750576 0.032175085 -389.37238 0 155000 -389.37238 -389.37238 0.04587915 -0.0058851567 0.037034102 0.1064885 -389.37238 0 155100 -389.37238 -389.37238 0.012160045 0.022466635 0.014638829 -0.00062532877 -389.37238 0 155200 -389.37238 -389.37238 -0.0085824781 -0.0097816579 -0.0088568199 -0.0071089565 -389.37238 0 155264 -389.37238 -389.37238 -0.00062574753 0.0016287896 -0.0021873621 -0.0013186702 -389.37238 0 Loop time of 0.714357 on 1 procs for 683 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371230804 -389.372375698 -389.372375698 Force two-norm initial, final = 0.449034 3.82255e-06 Force max component initial, final = 0.423765 2.63664e-06 Final line search alpha, max atom move = 1 2.63664e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60097 | 0.60097 | 0.60097 | 0.0 | 84.13 Neigh | 0.032127 | 0.032127 | 0.032127 | 0.0 | 4.50 Comm | 0.020614 | 0.020614 | 0.020614 | 0.0 | 2.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.05982 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 155264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155264 -389.34385 -389.34385 148.73967 82.464523 34.068025 329.68646 -389.34385 0 155300 -389.34462 -389.34462 17.051461 20.95704 23.937525 6.2598183 -389.34462 0 155400 -389.34476 -389.34476 -0.33320831 -0.39893023 -0.24906978 -0.35162493 -389.34476 0 155500 -389.34476 -389.34476 -0.45552082 -1.5074879 0.25213891 -0.11121351 -389.34476 0 155600 -389.34477 -389.34477 -0.0018896016 0.0021712853 0.0026802409 -0.010520331 -389.34477 0 155675 -389.34477 -389.34477 -0.00085259774 -0.0011533821 -0.00046779363 -0.00093661754 -389.34477 0 Loop time of 0.395667 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 = -389.343847721 -389.344765303 -389.344765303 Force two-norm initial, final = 0.41543 1.9937e-06 Force max component initial, final = 0.397322 1.3903e-06 Final line search alpha, max atom move = 1 1.3903e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33219 | 0.33219 | 0.33219 | 0.0 | 83.96 Neigh | 0.020093 | 0.020093 | 0.020093 | 0.0 | 5.08 Comm | 0.01152 | 0.01152 | 0.01152 | 0.0 | 2.91 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.09 Other | | 0.03142 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 155675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155675 -389.32612 -389.32612 124.72282 54.385404 29.837773 289.94529 -389.32612 0 155700 -389.32658 -389.32658 67.016514 76.401592 85.219482 39.428467 -389.32658 0 155800 -389.32673 -389.32673 -0.9765181 -1.1140385 -1.1838474 -0.63166839 -389.32673 0 155900 -389.32673 -389.32673 0.35484608 0.90705438 0.20606529 -0.048581442 -389.32673 0 156000 -389.32673 -389.32673 0.095904025 0.2253538 0.16553128 -0.10317301 -389.32673 0 156100 -389.32673 -389.32673 0.489384 0.39447331 0.58172561 0.4919531 -389.32673 0 156200 -389.32673 -389.32673 -5.084176e-07 -0.00054785348 0.0010775738 -0.00053124561 -389.32673 0 156300 -389.32673 -389.32673 6.5845649e-06 3.5560102e-06 1.4421844e-05 1.7758401e-06 -389.32673 0 156386 -389.32673 -389.32673 -4.022005e-09 1.8544364e-08 -1.1604061e-08 -1.9006318e-08 -389.32673 0 Loop time of 0.724777 on 1 procs for 711 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 = -389.326115073 -389.326731582 -389.326731582 Force two-norm initial, final = 0.359701 3.61901e-11 Force max component initial, final = 0.349517 2.29081e-11 Final line search alpha, max atom move = 1 2.29081e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62115 | 0.62115 | 0.62115 | 0.0 | 85.70 Neigh | 0.023049 | 0.023049 | 0.023049 | 0.0 | 3.18 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 2.77 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.10 Other | | 0.05963 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 156386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156386 -389.31809 -389.31809 95.779187 20.928387 28.616518 237.79266 -389.31809 0 156400 -389.3183 -389.3183 -10.031968 -63.420706 33.608331 -0.28352791 -389.3183 0 156500 -389.31843 -389.31843 0.79691854 0.61233724 0.99660383 0.78181455 -389.31843 0 156600 -389.31843 -389.31843 -0.53861003 -0.71127455 -0.34542401 -0.55913153 -389.31843 0 156700 -389.31843 -389.31843 -0.34881151 -0.28342186 -0.41767067 -0.34534199 -389.31843 0 156800 -389.31843 -389.31843 0.0052639715 0.0062304803 -0.013057844 0.022619278 -389.31843 0 156900 -389.31843 -389.31843 4.6241556e-05 -0.00072390673 -2.0092112e-05 0.00088272351 -389.31843 0 157000 -389.31843 -389.31843 2.2702437e-05 0.00023425913 0.00074318011 -0.00090933192 -389.31843 0 157100 -389.31843 -389.31843 0.00016372103 0.00010680575 0.00013648841 0.00024786894 -389.31843 0 157200 -389.31843 -389.31843 -1.6743031e-08 -6.5632974e-08 1.4584489e-08 8.1939108e-10 -389.31843 0 157267 -389.31843 -389.31843 9.5892842e-09 3.3489671e-11 1.5334301e-08 1.3400062e-08 -389.31843 0 Loop time of 0.881847 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318085727 -389.318430349 -389.318430349 Force two-norm initial, final = 0.291141 2.47668e-11 Force max component initial, final = 0.286711 1.84937e-11 Final line search alpha, max atom move = 1 1.84937e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76269 | 0.76269 | 0.76269 | 0.0 | 86.49 Neigh | 0.020347 | 0.020347 | 0.020347 | 0.0 | 2.31 Comm | 0.024125 | 0.024125 | 0.024125 | 0.0 | 2.74 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.09 Other | | 0.07367 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 157267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157267 -389.3192 -389.3192 64.187435 -14.600916 28.896966 178.26626 -389.3192 0 157300 -389.31934 -389.31934 0.2967341 -4.6649384 -1.0294391 6.5845798 -389.31934 0 157400 -389.31937 -389.31937 -1.3243443 -0.30942713 -2.9565035 -0.70710239 -389.31937 0 157500 -389.31937 -389.31937 -0.19959105 -0.17016442 -0.34661674 -0.081991997 -389.31937 0 157600 -389.31937 -389.31937 -0.088960903 -0.14009361 -0.054311661 -0.072477434 -389.31937 0 157700 -389.31937 -389.31937 0.0072215953 -0.029630898 0.012378689 0.038916994 -389.31937 0 157800 -389.31937 -389.31937 1.7868822e-05 5.3253226e-06 2.5155897e-05 2.3125247e-05 -389.31937 0 157900 -389.31937 -389.31937 1.4085192e-06 1.7294765e-06 1.3147779e-06 1.1813033e-06 -389.31937 0 158000 -389.31937 -389.31937 1.3893675e-08 1.4003152e-08 1.3374518e-08 1.4303355e-08 -389.31937 0 158019 -389.31937 -389.31937 -5.9089185e-09 -4.9951406e-09 -9.2141684e-09 -3.5174465e-09 -389.31937 0 Loop time of 0.776122 on 1 procs for 752 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 = -389.319195788 -389.319369831 -389.319369831 Force two-norm initial, final = 0.219987 2.01164e-11 Force max component initial, final = 0.214974 1.11131e-11 Final line search alpha, max atom move = 1 1.11131e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66292 | 0.66292 | 0.66292 | 0.0 | 85.41 Neigh | 0.024998 | 0.024998 | 0.024998 | 0.0 | 3.22 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 2.81 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.06545 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 158019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158019 -389.32843 -389.32843 32.892344 -47.712813 29.500188 116.88966 -389.32843 0 158100 -389.32855 -389.32855 -1.6376724 -1.8959411 -1.6467588 -1.3703172 -389.32855 0 158200 -389.32855 -389.32855 -0.14137814 -0.18423011 -0.069835797 -0.17006852 -389.32855 0 158300 -389.32855 -389.32855 -0.055157594 -0.13201802 -0.16401331 0.13055855 -389.32855 0 158400 -389.32855 -389.32855 0.0072511143 0.003320294 0.023574867 -0.0051418178 -389.32855 0 158500 -389.32855 -389.32855 -0.00038717847 -0.00056436177 -0.0004785045 -0.00011866914 -389.32855 0 158600 -389.32855 -389.32855 -2.045409e-06 -2.2067556e-06 1.8585943e-05 -2.2515415e-05 -389.32855 0 158700 -389.32855 -389.32855 -3.4320639e-06 1.4920672e-06 -3.5197807e-06 -8.2684782e-06 -389.32855 0 158800 -389.32855 -389.32855 -1.5815596e-08 -1.31629e-08 -3.6940951e-08 2.657062e-09 -389.32855 0 158812 -389.32855 -389.32855 -6.9653722e-10 3.0640844e-09 -4.0018296e-09 -1.1518665e-09 -389.32855 0 Loop time of 0.768932 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328428859 -389.328552276 -389.328552276 Force two-norm initial, final = 0.160333 7.89437e-12 Force max component initial, final = 0.140974 4.82651e-12 Final line search alpha, max atom move = 1 4.82651e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67448 | 0.67448 | 0.67448 | 0.0 | 87.72 Neigh | 0.0077181 | 0.0077181 | 0.0077181 | 0.0 | 1.00 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 2.70 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.10 Other | | 0.06501 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 158812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158812 -389.34428 -389.34428 5.4175438 -73.275152 30.437833 59.08995 -389.34428 0 158900 -389.34444 -389.34444 0.12717161 0.27487638 0.29892837 -0.19228993 -389.34444 0 159000 -389.34444 -389.34444 0.038457585 0.049045792 0.10620688 -0.039879913 -389.34444 0 159100 -389.34444 -389.34444 0.42080439 0.32137906 0.65067006 0.29036404 -389.34444 0 159200 -389.34444 -389.34444 2.4205127e-05 -0.028526754 0.0062532816 0.022346088 -389.34444 0 159235 -389.34444 -389.34444 -6.6018338e-06 -0.00039207963 -6.8788974e-05 0.0004410631 -389.34444 0 Loop time of 0.425736 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 = -389.344280501 -389.344436918 -389.344436918 Force two-norm initial, final = 0.127854 1.89769e-06 Force max component initial, final = 0.0883769 5.31922e-07 Final line search alpha, max atom move = 1 5.31922e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37155 | 0.37155 | 0.37155 | 0.0 | 87.27 Neigh | 0.0054932 | 0.0054932 | 0.0054932 | 0.0 | 1.29 Comm | 0.011582 | 0.011582 | 0.011582 | 0.0 | 2.72 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.10 Other | | 0.0366 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159235 -389.36462 -389.36462 -16.701091 -89.614549 30.802516 8.7087603 -389.36462 0 159300 -389.36483 -389.36483 2.7977134 1.4376398 4.2946832 2.6608171 -389.36483 0 159400 -389.36483 -389.36483 -0.026409912 -0.025800939 -0.0277331 -0.025695696 -389.36483 0 159500 -389.36483 -389.36483 -0.0032577379 -0.0030143197 -0.0035293481 -0.003229546 -389.36483 0 159600 -389.36483 -389.36483 -1.0468081e-08 -7.0023134e-08 -4.5487459e-07 4.9349348e-07 -389.36483 0 159700 -389.36483 -389.36483 -2.5894649e-08 -2.7044554e-08 -3.041804e-08 -2.0221352e-08 -389.36483 0 159770 -389.36483 -389.36483 -5.7765196e-09 -1.2587506e-08 1.0167928e-09 -5.758846e-09 -389.36483 0 Loop time of 0.54887 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 = -389.36461741 -389.364827567 -389.364827567 Force two-norm initial, final = 0.126061 1.81115e-11 Force max component initial, final = 0.108083 1.51833e-11 Final line search alpha, max atom move = 1 1.51833e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47806 | 0.47806 | 0.47806 | 0.0 | 87.10 Neigh | 0.0081065 | 0.0081065 | 0.0081065 | 0.0 | 1.48 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 2.71 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.04715 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 159770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159770 -389.38658 -389.38658 -32.461977 -96.500701 30.241134 -31.126364 -389.38658 0 159800 -389.38681 -389.38681 -2.8909669 -1.579584 -3.8987341 -3.1945827 -389.38681 0 159900 -389.38681 -389.38681 0.8269834 1.8684258 0.81663267 -0.20410826 -389.38681 0 160000 -389.38681 -389.38681 0.93596251 1.2614636 1.100867 0.44555695 -389.38681 0 160100 -389.38681 -389.38681 0.23790912 0.33463414 0.33548602 0.043607196 -389.38681 0 160200 -389.38681 -389.38681 -0.0016853608 -0.0047643212 0.0055460801 -0.0058378413 -389.38681 0 160300 -389.38681 -389.38681 -8.9096045e-06 7.2849351e-05 -0.00038897545 0.00028939728 -389.38681 0 160400 -389.38681 -389.38681 -3.9333091e-08 -9.8374924e-08 2.5506828e-07 -2.7469262e-07 -389.38681 0 160500 -389.38681 -389.38681 -6.4803274e-08 7.5404425e-09 -1.774509e-08 -1.8420518e-07 -389.38681 0 160558 -389.38681 -389.38681 -1.9556687e-09 -7.7965528e-09 1.1363252e-09 7.9322159e-10 -389.38681 0 Loop time of 0.782092 on 1 procs for 788 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 = -389.386577531 -389.386808373 -389.386808373 Force two-norm initial, final = 0.137863 1.04938e-11 Force max component initial, final = 0.116384 9.40372e-12 Final line search alpha, max atom move = 1 9.40372e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68972 | 0.68972 | 0.68972 | 0.0 | 88.19 Neigh | 0.0028467 | 0.0028467 | 0.0028467 | 0.0 | 0.36 Comm | 0.021168 | 0.021168 | 0.021168 | 0.0 | 2.71 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.10 Other | | 0.06742 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160558 -389.40664 -389.40664 -38.546044 -91.297235 30.199352 -54.540249 -389.40664 0 160600 -389.40683 -389.40683 16.254743 20.47956 12.636597 15.648071 -389.40683 0 160700 -389.40683 -389.40683 0.75622096 0.57159379 1.0780764 0.61899271 -389.40683 0 160800 -389.40683 -389.40683 0.24976629 0.42581039 -0.095270827 0.41875931 -389.40683 0 160900 -389.40683 -389.40683 0.72083023 0.60745102 1.196393 0.35864666 -389.40683 0 161000 -389.40683 -389.40683 -0.0069333571 -0.0050751303 -0.010965982 -0.004758959 -389.40683 0 161100 -389.40683 -389.40683 1.3172406e-05 -0.00015752257 -1.6096516e-05 0.00021313631 -389.40683 0 161200 -389.40683 -389.40683 -1.0303183e-06 -2.0995976e-08 -2.2199447e-06 -8.5001438e-07 -389.40683 0 161300 -389.40683 -389.40683 -6.1821402e-08 -3.6997442e-07 1.8335319e-09 1.8267668e-07 -389.40683 0 161392 -389.40683 -389.40683 2.7236429e-10 -1.022015e-11 1.1301778e-09 -3.0286482e-10 -389.40683 0 Loop time of 0.826955 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406644003 -389.406833748 -389.406833748 Force two-norm initial, final = 0.140688 2.53285e-12 Force max component initial, final = 0.110102 1.36273e-12 Final line search alpha, max atom move = 1 1.36273e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72307 | 0.72307 | 0.72307 | 0.0 | 87.44 Neigh | 0.0092499 | 0.0092499 | 0.0092499 | 0.0 | 1.12 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 2.73 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.10 Other | | 0.07105 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161392 -389.42089 -389.42089 -32.773947 -73.67809 33.666031 -58.309782 -389.42089 0 161400 -389.42096 -389.42096 0.75821209 -3.6442592 4.5332268 1.3856686 -389.42096 0 161500 -389.42099 -389.42099 -2.1982686 -0.73237975 -2.6454347 -3.2169915 -389.42099 0 161600 -389.42099 -389.42099 -0.27891333 -0.22479088 -0.81748536 0.20553625 -389.42099 0 161700 -389.42099 -389.42099 -0.68476757 -0.43570507 -0.52268286 -1.0959148 -389.42099 0 161800 -389.42099 -389.42099 0.074168078 0.13756744 0.092175734 -0.0072389386 -389.42099 0 161900 -389.42099 -389.42099 0.00012256221 0.0001946488 0.00055906946 -0.00038603164 -389.42099 0 162000 -389.42099 -389.42099 3.5794704e-08 -7.3644991e-07 9.2659271e-07 -8.2758685e-08 -389.42099 0 162100 -389.42099 -389.42099 5.2467161e-08 3.796722e-08 5.9541834e-08 5.989243e-08 -389.42099 0 162189 -389.42099 -389.42099 -5.7063827e-09 -9.3449496e-09 -4.4211878e-09 -3.3530107e-09 -389.42099 0 Loop time of 0.795268 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420888785 -389.420988872 -389.420988872 Force two-norm initial, final = 0.124049 1.35066e-11 Force max component initial, final = 0.0888474 1.12693e-11 Final line search alpha, max atom move = 1 1.12693e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69278 | 0.69278 | 0.69278 | 0.0 | 87.11 Neigh | 0.012625 | 0.012625 | 0.012625 | 0.0 | 1.59 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 2.72 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.10 Other | | 0.06728 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 162189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162189 -389.42534 -389.42534 -16.146188 -48.046474 41.819103 -42.211193 -389.42534 0 162200 -389.42535 -389.42535 11.05256 -7.401696 14.560428 25.998947 -389.42535 0 162300 -389.42536 -389.42536 -0.20348371 -0.06602893 -0.23460473 -0.30981748 -389.42536 0 162400 -389.42536 -389.42536 0.026177847 0.086512391 -0.020938076 0.012959226 -389.42536 0 162500 -389.42536 -389.42536 -9.5384913e-05 0.0005133502 0.00033924903 -0.001138754 -389.42536 0 162600 -389.42536 -389.42536 3.7372026e-08 8.0932704e-08 1.2105629e-07 -8.9872917e-08 -389.42536 0 162700 -389.42536 -389.42536 -3.7198494e-09 -1.0653873e-08 1.299991e-09 -1.8056663e-09 -389.42536 0 162728 -389.42536 -389.42536 -2.0235929e-08 -2.9363862e-08 -1.5740899e-08 -1.5603027e-08 -389.42536 0 Loop time of 0.518831 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425337005 -389.425356554 -389.425356554 Force two-norm initial, final = 0.0925286 4.64605e-11 Force max component initial, final = 0.0579353 3.54086e-11 Final line search alpha, max atom move = 1 3.54086e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45455 | 0.45455 | 0.45455 | 0.0 | 87.61 Neigh | 0.0061219 | 0.0061219 | 0.0061219 | 0.0 | 1.18 Comm | 0.014073 | 0.014073 | 0.014073 | 0.0 | 2.71 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.11 Other | | 0.04341 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162728 -389.41649 -389.41649 8.852414 -20.845712 54.624564 -7.2216098 -389.41649 0 162800 -389.41652 -389.41652 0.14312325 0.10566702 0.096341585 0.22736114 -389.41652 0 162900 -389.41652 -389.41652 0.017302943 -0.0051380822 0.013460714 0.043586196 -389.41652 0 163000 -389.41652 -389.41652 0.0053658651 -3.4417737e-05 0.0088673242 0.0072646888 -389.41652 0 163100 -389.41652 -389.41652 0.00026069188 0.0011037806 0.00067605249 -0.00099775743 -389.41652 0 163200 -389.41652 -389.41652 3.6770399e-06 3.0946513e-06 2.2249051e-06 5.7115633e-06 -389.41652 0 163300 -389.41652 -389.41652 -1.3911031e-10 -1.0030514e-08 4.6836103e-09 4.9295729e-09 -389.41652 0 163309 -389.41652 -389.41652 8.8885115e-09 9.1993396e-09 9.6734882e-09 7.7927067e-09 -389.41652 0 Loop time of 0.571192 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416488754 -389.416524068 -389.416524068 Force two-norm initial, final = 0.0741899 2.01554e-11 Force max component initial, final = 0.0658654 1.16633e-11 Final line search alpha, max atom move = 1 1.16633e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50406 | 0.50406 | 0.50406 | 0.0 | 88.25 Neigh | 0.002465 | 0.002465 | 0.002465 | 0.0 | 0.43 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 2.66 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.10 Other | | 0.04875 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163309 -389.39188 -389.39188 39.214459 0.62192133 71.741835 45.279621 -389.39188 0 163400 -389.39213 -389.39213 -0.89665742 -0.54834172 -1.0240625 -1.1175681 -389.39213 0 163500 -389.39213 -389.39213 -0.69752785 -0.85419945 -0.83612447 -0.40225963 -389.39213 0 163600 -389.39213 -389.39213 -0.36839114 -0.41550923 -0.58900792 -0.10065628 -389.39213 0 163700 -389.39213 -389.39213 -0.17474012 -0.39222933 0.013464621 -0.14545564 -389.39213 0 163800 -389.39213 -389.39213 0.0030557046 -0.0032726792 -0.0084409306 0.020880724 -389.39213 0 163900 -389.39213 -389.39213 0.00018971413 0.00019817071 8.7600775e-05 0.0002833709 -389.39213 0 163919 -389.39213 -389.39213 2.2872398e-05 5.4836747e-05 -0.00010592033 0.00011970077 -389.39213 0 Loop time of 0.580062 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391878268 -389.392130667 -389.392130667 Force two-norm initial, final = 0.116001 2.04057e-07 Force max component initial, final = 0.0865065 1.44341e-07 Final line search alpha, max atom move = 1 1.44341e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51197 | 0.51197 | 0.51197 | 0.0 | 88.26 Neigh | 0.003845 | 0.003845 | 0.003845 | 0.0 | 0.66 Comm | 0.015453 | 0.015453 | 0.015453 | 0.0 | 2.66 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.04808 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 163919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163919 -389.35061 -389.35061 74.080048 14.96562 92.307272 114.96725 -389.35061 0 164000 -389.3514 -389.3514 2.6592084 9.7211669 -0.97544547 -0.76809633 -389.3514 0 164100 -389.3514 -389.3514 0.80061386 1.5436136 -0.17211591 1.0303439 -389.3514 0 164200 -389.3514 -389.3514 0.06575082 0.082561434 0.053120404 0.061570622 -389.3514 0 164300 -389.3514 -389.3514 0.0079403118 0.0081271318 -0.038173363 0.053867167 -389.3514 0 164400 -389.3514 -389.3514 4.6200447e-06 -9.4453082e-06 -1.3255455e-05 3.6560898e-05 -389.3514 0 164500 -389.3514 -389.3514 -1.1689069e-06 -2.1213339e-05 -1.361355e-06 1.9067973e-05 -389.3514 0 164600 -389.3514 -389.3514 -2.6840267e-08 -3.0607454e-08 -2.5473787e-07 2.0482452e-07 -389.3514 0 164674 -389.3514 -389.3514 -7.182067e-10 -8.2149484e-10 3.6524434e-10 -1.6983696e-09 -389.3514 0 Loop time of 0.763918 on 1 procs for 755 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 = -389.35061159 -389.351403161 -389.351403161 Force two-norm initial, final = 0.200808 6.05523e-12 Force max component initial, final = 0.138638 2.04809e-12 Final line search alpha, max atom move = 1 2.04809e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66301 | 0.66301 | 0.66301 | 0.0 | 86.79 Neigh | 0.013496 | 0.013496 | 0.013496 | 0.0 | 1.77 Comm | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.77 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.06537 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 164674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164674 -389.29391 -389.29391 118.56302 37.282938 114.98851 203.4176 -389.29391 0 164700 -389.29557 -389.29557 -31.180447 -27.467802 -35.412119 -30.66142 -389.29557 0 164800 -389.29571 -389.29571 -1.4642166 1.4557249 -5.8179477 -0.030426991 -389.29571 0 164900 -389.29571 -389.29571 -0.063548395 -0.018455349 -0.13612903 -0.036060805 -389.29571 0 165000 -389.29571 -389.29571 0.0041489999 0.0079742221 -0.014538489 0.019011266 -389.29571 0 165100 -389.29571 -389.29571 -4.7293242e-05 0.00075455057 -0.00041945357 -0.00047697673 -389.29571 0 165200 -389.29571 -389.29571 1.7955118e-06 2.0215253e-06 1.712061e-06 1.6529491e-06 -389.29571 0 165300 -389.29571 -389.29571 6.2666696e-09 1.2460872e-07 -7.0504847e-08 -3.5303863e-08 -389.29571 0 165400 -389.29571 -389.29571 3.7162769e-09 3.7845362e-09 2.8157877e-09 4.5485067e-09 -389.29571 0 165435 -389.29571 -389.29571 -1.6389314e-09 -2.1185712e-09 -6.5317586e-09 3.7335356e-09 -389.29571 0 Loop time of 0.763672 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293906136 -389.295712278 -389.295712278 Force two-norm initial, final = 0.313907 1.0031e-11 Force max component initial, final = 0.245335 7.87848e-12 Final line search alpha, max atom move = 1 7.87848e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66166 | 0.66166 | 0.66166 | 0.0 | 86.64 Neigh | 0.016276 | 0.016276 | 0.016276 | 0.0 | 2.13 Comm | 0.021041 | 0.021041 | 0.021041 | 0.0 | 2.76 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.06377 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 165435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165435 -389.22564 -389.22564 173.94183 78.217709 137.56288 306.04489 -389.22564 0 165500 -389.22898 -389.22898 -8.1843133 2.7980465 -6.1945228 -21.156464 -389.22898 0 165600 -389.22908 -389.22908 1.0525557 -1.764872 3.0249785 1.8975606 -389.22908 0 165700 -389.22908 -389.22908 0.0042663738 0.006471577 -0.015141705 0.02146925 -389.22908 0 165800 -389.22908 -389.22908 0.00029128787 -0.0024063515 0.0019805817 0.0012996334 -389.22908 0 165900 -389.22908 -389.22908 -1.9908622e-06 2.3296055e-05 -8.3124665e-05 5.3856024e-05 -389.22908 0 165948 -389.22908 -389.22908 1.1210489e-05 -2.5586683e-05 4.6758248e-06 5.4542324e-05 -389.22908 0 Loop time of 0.536087 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225643495 -389.229079702 -389.229079702 Force two-norm initial, final = 0.448991 7.41762e-08 Force max component initial, final = 0.369201 6.57976e-08 Final line search alpha, max atom move = 1 6.57976e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43856 | 0.43856 | 0.43856 | 0.0 | 81.81 Neigh | 0.038916 | 0.038916 | 0.038916 | 0.0 | 7.26 Comm | 0.016354 | 0.016354 | 0.016354 | 0.0 | 3.05 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04165 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 165948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165948 -389.15265 -389.15265 234.80118 134.40567 156.75008 413.2478 -389.15265 0 166000 -389.1581 -389.1581 -5.6100899 -5.6600074 -3.040758 -8.1295044 -389.1581 0 166100 -389.15834 -389.15834 0.12140576 -2.8269098 2.1076999 1.0834272 -389.15834 0 166200 -389.15834 -389.15834 -0.50106149 -0.40461589 -0.87285067 -0.22571791 -389.15834 0 166300 -389.15834 -389.15834 -0.1734263 2.5070217 -1.329154 -1.6981466 -389.15834 0 166400 -389.15834 -389.15834 -0.039160205 -0.47781407 0.4023846 -0.04205114 -389.15834 0 166500 -389.15834 -389.15834 -0.00033353504 0.00017141797 -6.3887035e-05 -0.0011081361 -389.15834 0 166600 -389.15834 -389.15834 1.5311381e-07 1.5276243e-05 5.9411097e-06 -2.0758011e-05 -389.15834 0 166700 -389.15834 -389.15834 -8.9997066e-08 7.6416013e-08 -1.6914051e-08 -3.2949316e-07 -389.15834 0 166800 -389.15834 -389.15834 -5.7122763e-09 -8.3103283e-09 2.1170661e-08 -2.9997161e-08 -389.15834 0 166835 -389.15834 -389.15834 -1.2623026e-09 -2.3275693e-09 -1.4672787e-09 7.9403455e-12 -389.15834 0 Loop time of 0.937077 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152650082 -389.158336897 -389.158336897 Force two-norm initial, final = 0.593912 8.92621e-12 Force max component initial, final = 0.498717 2.81097e-12 Final line search alpha, max atom move = 1 2.81097e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77828 | 0.77828 | 0.77828 | 0.0 | 83.05 Neigh | 0.054753 | 0.054753 | 0.054753 | 0.0 | 5.84 Comm | 0.027273 | 0.027273 | 0.027273 | 0.0 | 2.91 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.07575 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 113 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166835 -389.08414 -389.08414 293.88419 200.51986 168.68143 512.45129 -389.08414 0 166900 -389.09192 -389.09192 10.578087 -18.670348 29.142949 21.261661 -389.09192 0 167000 -389.0924 -389.0924 -0.89110164 -0.43111676 -1.7646903 -0.4774979 -389.0924 0 167100 -389.0924 -389.0924 0.38222009 0.2605892 0.18336023 0.70271085 -389.0924 0 167200 -389.09241 -389.09241 -0.031316611 0.71751107 -1.2705229 0.45906198 -389.09241 0 167300 -389.09241 -389.09241 0.041688279 0.073338628 -0.014374741 0.066100951 -389.09241 0 167400 -389.09241 -389.09241 0.0313291 0.12709403 -0.022316495 -0.010790235 -389.09241 0 167500 -389.09241 -389.09241 0.060206527 0.25603615 -0.03837557 -0.037041003 -389.09241 0 167600 -389.09241 -389.09241 -0.02536074 -0.018101362 -0.025096535 -0.032884324 -389.09241 0 167651 -389.09241 -389.09241 0.0012367782 0.0011839361 0.0013441237 0.0011822749 -389.09241 0 Loop time of 0.832975 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084139446 -389.092406202 -389.092406202 Force two-norm initial, final = 0.73219 2.61972e-06 Force max component initial, final = 0.618775 1.62398e-06 Final line search alpha, max atom move = 1 1.62398e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69084 | 0.69084 | 0.69084 | 0.0 | 82.94 Neigh | 0.050997 | 0.050997 | 0.050997 | 0.0 | 6.12 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 2.93 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.0658 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 167651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167651 -389.02991 -389.02991 341.7151 267.74048 169.62796 587.77686 -389.02991 0 167700 -389.03942 -389.03942 -73.628596 -90.839016 -130.61596 0.56918857 -389.03942 0 167800 -389.04027 -389.04027 -6.1176516 -10.167504 -16.696211 8.5107598 -389.04027 0 167900 -389.0403 -389.0403 -1.5354042 -2.5775771 -1.7132752 -0.31536045 -389.0403 0 168000 -389.0403 -389.0403 -2.0374846 -0.661988 -1.889154 -3.5613117 -389.0403 0 168100 -389.04031 -389.04031 -0.00090045145 0.34999184 0.019596158 -0.37228935 -389.04031 0 168200 -389.04031 -389.04031 0.045301614 0.40096323 -0.046509437 -0.21854895 -389.04031 0 168300 -389.04031 -389.04031 0.27121955 0.24206353 0.25569636 0.31589876 -389.04031 0 168400 -389.04031 -389.04031 0.0029121328 -0.024177063 0.016285345 0.016628116 -389.04031 0 168500 -389.04031 -389.04031 -0.00020630557 -1.8626066e-05 -0.0002408793 -0.00035941135 -389.04031 0 168600 -389.04031 -389.04031 1.9108785e-07 -2.5383833e-06 3.8545809e-06 -7.4293401e-07 -389.04031 0 168700 -389.04031 -389.04031 -1.1296315e-08 1.3318177e-07 -2.3940613e-07 7.2335409e-08 -389.04031 0 168778 -389.04031 -389.04031 6.6256587e-09 3.3568014e-08 -4.1753428e-09 -9.5156955e-09 -389.04031 0 Loop time of 1.20294 on 1 procs for 1127 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029910965 -389.040307076 -389.040307076 Force two-norm initial, final = 0.842324 4.29231e-11 Force max component initial, final = 0.710243 4.05984e-11 Final line search alpha, max atom move = 1 4.05984e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 83.73 Neigh | 0.061081 | 0.061081 | 0.061081 | 0.0 | 5.08 Comm | 0.034546 | 0.034546 | 0.034546 | 0.0 | 2.87 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.09 Other | | 0.09875 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 127 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168778 -388.99708 -388.99708 367.30851 322.37056 157.52011 622.03484 -388.99708 0 168800 -389.00636 -389.00636 14.251452 -84.662701 94.375738 33.04132 -389.00636 0 168900 -389.00796 -389.00796 30.234706 35.428516 18.913591 36.362012 -389.00796 0 169000 -389.00802 -389.00802 -4.5748843 -6.458271 -3.5808301 -3.685552 -389.00802 0 169100 -389.00802 -389.00802 -0.29480122 0.78111429 -1.2555837 -0.40993427 -389.00802 0 169200 -389.00802 -389.00802 -0.022135506 -0.035767431 -0.052675244 0.022036156 -389.00802 0 169300 -389.00802 -389.00802 -0.00091823013 0.012865047 -0.010303057 -0.0053166812 -389.00802 0 169400 -389.00802 -389.00802 -0.00014237832 0.0013568295 -0.00076959582 -0.0010143686 -389.00802 0 169500 -389.00802 -389.00802 -3.7965125e-08 1.2418422e-07 -4.3721931e-07 1.9913971e-07 -389.00802 0 169600 -389.00802 -389.00802 2.4727783e-08 5.7615365e-08 2.7788054e-08 -1.1220071e-08 -389.00802 0 169613 -389.00802 -389.00802 3.1148911e-08 2.354297e-08 2.8292735e-08 4.1611027e-08 -389.00802 0 Loop time of 0.884944 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997076999 -389.008023439 -389.008023439 Force two-norm initial, final = 0.899546 6.88623e-11 Force max component initial, final = 0.752293 5.03253e-11 Final line search alpha, max atom move = 1 5.03253e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74037 | 0.74037 | 0.74037 | 0.0 | 83.66 Neigh | 0.044706 | 0.044706 | 0.044706 | 0.0 | 5.05 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 2.90 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.07322 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 169613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169613 -388.98659 -388.98659 362.62086 349.65845 133.86888 604.33523 -388.98659 0 169700 -388.9958 -388.9958 8.1204484 7.0156033 9.4936237 7.8521181 -388.9958 0 169800 -388.99598 -388.99598 1.4337441 3.1186523 0.49556197 0.68701807 -388.99598 0 169900 -388.99598 -388.99598 -1.1930193 -1.6521155 -1.074658 -0.85228427 -388.99598 0 170000 -388.99598 -388.99598 -0.174778 0.040276862 -0.40108702 -0.16352385 -388.99598 0 170100 -388.99598 -388.99598 -0.02677025 -0.18012725 0.25991325 -0.16009675 -388.99598 0 170200 -388.99598 -388.99598 0.22917342 0.34187282 0.13376297 0.21188447 -388.99598 0 170300 -388.99598 -388.99598 0.094697357 0.1494585 -0.041346279 0.17597985 -388.99598 0 170400 -388.99598 -388.99598 -0.0056702076 -0.0077061091 -0.0038069136 -0.0054976001 -388.99598 0 170500 -388.99598 -388.99598 -5.7240636e-05 7.6131733e-05 -0.00027008415 2.2230506e-05 -388.99598 0 170590 -388.99598 -388.99598 -7.2260413e-06 -5.0369765e-05 -6.1218308e-06 3.4813472e-05 -388.99598 0 Loop time of 0.989151 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 = -388.986588906 -388.995983866 -388.995983866 Force two-norm initial, final = 0.885697 7.63489e-08 Force max component initial, final = 0.731567 6.10161e-08 Final line search alpha, max atom move = 1 6.10161e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83891 | 0.83891 | 0.83891 | 0.0 | 84.81 Neigh | 0.040168 | 0.040168 | 0.040168 | 0.0 | 4.06 Comm | 0.0281 | 0.0281 | 0.0281 | 0.0 | 2.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.10 Other | | 0.08084 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 170590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170590 -388.99295 -388.99295 328.70669 343.13318 103.94995 539.03693 -388.99295 0 170600 -388.99747 -388.99747 164.72386 -41.05525 349.55472 185.67213 -388.99747 0 170700 -388.9995 -388.9995 -8.1964793 -12.235218 -9.3590822 -2.9951373 -388.9995 0 170800 -388.99956 -388.99956 1.2346881 -0.049116595 7.2472175 -3.4940367 -388.99956 0 170900 -388.99956 -388.99956 -0.38497413 4.2870919 -1.3407346 -4.1012797 -388.99956 0 171000 -388.99956 -388.99956 -0.0044502567 -0.023232368 0.0074707717 0.0024108259 -388.99956 0 171076 -388.99956 -388.99956 -0.028174165 0.017474516 -0.06983037 -0.032166643 -388.99956 0 Loop time of 0.542224 on 1 procs for 486 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 = -388.992952928 -388.999561803 -388.999561803 Force two-norm initial, final = 0.803206 9.75662e-05 Force max component initial, final = 0.653088 8.46837e-05 Final line search alpha, max atom move = 1 8.46837e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43167 | 0.43167 | 0.43167 | 0.0 | 79.61 Neigh | 0.049264 | 0.049264 | 0.049264 | 0.0 | 9.09 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.16 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.09 Other | | 0.04356 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 106 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 : 171076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171076 -389.00809 -389.00809 274.01552 306.77241 73.232135 442.04202 -389.00809 0 171100 -389.01148 -389.01148 -12.730875 -28.826567 -6.9294404 -2.4366185 -389.01148 0 171200 -389.01198 -389.01198 38.749419 25.882645 54.053528 36.312082 -389.01198 0 171300 -389.012 -389.012 -0.52949847 0.1011761 -0.80593138 -0.88374013 -389.012 0 171400 -389.012 -389.012 -0.69044997 -0.66481364 -1.7636774 0.35714113 -389.012 0 171500 -389.012 -389.012 -0.040196812 0.12163728 -0.19069902 -0.051528696 -389.012 0 171600 -389.012 -389.012 -0.0069531125 -0.0025441246 -0.016211067 -0.0021041462 -389.012 0 171700 -389.012 -389.012 -6.0548709e-05 -0.00016203183 -0.00014410332 0.00012448902 -389.012 0 171800 -389.012 -389.012 -1.440208e-07 4.316141e-05 -4.8918358e-05 5.3248856e-06 -389.012 0 171900 -389.012 -389.012 -1.6016651e-09 1.7142645e-08 -1.3066234e-08 -8.8814066e-09 -389.012 0 172000 -389.012 -389.012 -3.4572156e-09 -7.6972883e-09 4.3351093e-09 -7.0094677e-09 -389.012 0 172053 -389.012 -389.012 -1.0344993e-09 2.4109141e-09 -9.1681336e-10 -4.5975987e-09 -389.012 0 Loop time of 0.982294 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008093431 -389.012004838 -389.012004838 Force two-norm initial, final = 0.671702 6.86177e-12 Force max component initial, final = 0.535955 5.57445e-12 Final line search alpha, max atom move = 1 5.57445e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83784 | 0.83784 | 0.83784 | 0.0 | 85.29 Neigh | 0.033884 | 0.033884 | 0.033884 | 0.0 | 3.45 Comm | 0.027657 | 0.027657 | 0.027657 | 0.0 | 2.82 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.10 Other | | 0.08168 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 172053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172053 -389.025 -389.025 206.75924 247.49489 44.609925 328.1729 -389.025 0 172100 -389.0268 -389.0268 -2.6395407 -7.3295783 4.5107772 -5.0998211 -389.0268 0 172200 -389.02694 -389.02694 2.7051371 5.2988302 -0.044453571 2.8610346 -389.02694 0 172300 -389.02694 -389.02694 2.5408035 1.2355509 3.447455 2.9394048 -389.02694 0 172400 -389.02694 -389.02694 0.58052553 0.80868613 1.235556 -0.30266551 -389.02694 0 172500 -389.02695 -389.02695 0.07095109 -0.044474447 0.13839425 0.11893347 -389.02695 0 172600 -389.02695 -389.02695 0.28241611 0.25497348 0.34769833 0.24457651 -389.02695 0 172700 -389.02695 -389.02695 0.24691495 0.22302587 0.32879302 0.18892597 -389.02695 0 172800 -389.02695 -389.02695 0.048416851 0.0458485 0.056069316 0.043332738 -389.02695 0 172900 -389.02695 -389.02695 -1.0521125e-05 -9.6734422e-05 -1.1892156e-05 7.7063202e-05 -389.02695 0 173000 -389.02695 -389.02695 -2.9170109e-05 -4.835445e-05 -2.4778966e-06 -3.6677982e-05 -389.02695 0 173100 -389.02695 -389.02695 -2.4892755e-08 -7.6026592e-09 6.6489921e-08 -1.3356553e-07 -389.02695 0 173157 -389.02695 -389.02695 -1.9988236e-08 -2.3406001e-08 -2.4192351e-08 -1.2366355e-08 -389.02695 0 Loop time of 1.10287 on 1 procs for 1104 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025003642 -389.026945741 -389.026945741 Force two-norm initial, final = 0.510397 5.84495e-11 Force max component initial, final = 0.398109 2.93637e-11 Final line search alpha, max atom move = 1 2.93637e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95416 | 0.95416 | 0.95416 | 0.0 | 86.52 Neigh | 0.023208 | 0.023208 | 0.023208 | 0.0 | 2.10 Comm | 0.030388 | 0.030388 | 0.030388 | 0.0 | 2.76 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.10 Other | | 0.0938 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 173157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173157 -389.03875 -389.03875 134.57795 174.38722 18.844523 210.5021 -389.03875 0 173200 -389.03946 -389.03946 -6.196831 -6.3660361 -0.73352359 -11.490933 -389.03946 0 173300 -389.0395 -389.0395 -1.079135 -0.80218641 -1.9822793 -0.45293942 -389.0395 0 173400 -389.0395 -389.0395 -0.60198802 -1.3537188 -0.54622728 0.093982041 -389.0395 0 173500 -389.0395 -389.0395 -0.40037048 0.12841283 -0.58872094 -0.74080333 -389.0395 0 173600 -389.0395 -389.0395 -0.03316067 -0.076371489 -0.017467951 -0.0056425706 -389.0395 0 173700 -389.0395 -389.0395 -0.00091226611 0.00014959023 -0.0023281315 -0.00055825707 -389.0395 0 173800 -389.0395 -389.0395 -8.2622369e-05 -7.7717666e-05 -0.00018010864 9.9592004e-06 -389.0395 0 173900 -389.0395 -389.0395 -7.5364158e-08 -3.4392184e-06 3.1986351e-06 1.4490815e-08 -389.0395 0 Loop time of 0.72725 on 1 procs for 743 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 = -389.038749886 -389.039499054 -389.039499054 Force two-norm initial, final = 0.337758 1.29544e-08 Force max component initial, final = 0.255456 4.17407e-09 Final line search alpha, max atom move = 1 4.17407e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62522 | 0.62522 | 0.62522 | 0.0 | 85.97 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 2.85 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 2.79 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.06015 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 173900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173900 -389.04633 -389.04633 63.485928 96.632826 -3.77168 97.596638 -389.04633 0 174000 -389.04649 -389.04649 -8.4092895 -6.0857268 -10.903118 -8.239024 -389.04649 0 174100 -389.04649 -389.04649 0.0084026904 0.022546459 -0.0042216775 0.0068832898 -389.04649 0 174152 -389.04649 -389.04649 0.015343554 0.011212037 0.018259878 0.016558746 -389.04649 0 Loop time of 0.262432 on 1 procs for 252 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 = -389.046328788 -389.046487394 -389.046487394 Force two-norm initial, final = 0.168982 3.39722e-05 Force max component initial, final = 0.118466 2.21684e-05 Final line search alpha, max atom move = 1 2.21684e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21817 | 0.21817 | 0.21817 | 0.0 | 83.13 Neigh | 0.014634 | 0.014634 | 0.014634 | 0.0 | 5.58 Comm | 0.007637 | 0.007637 | 0.007637 | 0.0 | 2.91 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.09 Other | | 0.02172 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 174152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174152 -389.04633 -389.04633 -4.8170451 18.636785 -24.378226 -8.7096945 -389.04633 0 174200 -389.04634 -389.04634 -0.65790473 -0.34588026 -1.0312589 -0.59657504 -389.04634 0 174300 -389.04634 -389.04634 -0.10564783 -0.27598365 0.0092640392 -0.050223874 -389.04634 0 174400 -389.04634 -389.04634 -0.011901054 -0.0020785836 -0.034753224 0.001128646 -389.04634 0 174500 -389.04634 -389.04634 -0.0037732525 0.0020554727 -0.0060230041 -0.0073522262 -389.04634 0 174600 -389.04634 -389.04634 1.8144747e-07 -6.7994817e-06 -7.039292e-06 1.4383116e-05 -389.04634 0 174700 -389.04634 -389.04634 3.7330743e-09 -8.94007e-09 3.1499307e-09 1.6989362e-08 -389.04634 0 174800 -389.04634 -389.04634 -4.7575328e-09 -1.3084429e-08 8.4323485e-09 -9.620518e-09 -389.04634 0 174900 -389.04634 -389.04634 1.5370816e-08 -1.899903e-09 8.8295925e-09 3.9182759e-08 -389.04634 0 174926 -389.04634 -389.04634 1.3799789e-08 1.6920276e-09 2.8726007e-08 1.0981331e-08 -389.04634 0 Loop time of 0.735024 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046334817 -389.04633704 -389.04633704 Force two-norm initial, final = 0.0388055 3.76417e-11 Force max component initial, final = 0.0295942 3.48731e-11 Final line search alpha, max atom move = 1 3.48731e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65144 | 0.65144 | 0.65144 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019673 | 0.019673 | 0.019673 | 0.0 | 2.68 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.10 Other | | 0.06303 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174926 -389.03876 -389.03876 -72.160496 -59.214478 -44.765837 -112.50117 -389.03876 0 175000 -389.03897 -389.03897 -4.377972 -13.917938 3.5071124 -2.72309 -389.03897 0 175100 -389.03897 -389.03897 -0.51440349 -0.35095744 -0.73559432 -0.45665871 -389.03897 0 175200 -389.03897 -389.03897 -0.10860951 -0.13857795 -0.15610991 -0.031140676 -389.03897 0 175300 -389.03897 -389.03897 -0.010659942 0.00049506519 -0.011805571 -0.020669319 -389.03897 0 175400 -389.03897 -389.03897 -1.1748407e-05 -6.1181289e-06 -1.3332792e-05 -1.5794301e-05 -389.03897 0 175500 -389.03897 -389.03897 -8.1404758e-07 -2.267378e-06 -1.4090399e-06 1.2342751e-06 -389.03897 0 175595 -389.03897 -389.03897 1.3580964e-09 -1.4519281e-09 1.6770427e-09 3.8491745e-09 -389.03897 0 Loop time of 0.654097 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038760878 -389.038973114 -389.038973114 Force two-norm initial, final = 0.166621 1.30529e-11 Force max component initial, final = 0.136571 4.67266e-12 Final line search alpha, max atom move = 1 4.67266e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5637 | 0.5637 | 0.5637 | 0.0 | 86.18 Neigh | 0.015396 | 0.015396 | 0.015396 | 0.0 | 2.35 Comm | 0.018231 | 0.018231 | 0.018231 | 0.0 | 2.79 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.056 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19383 ave 19383 max 19383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19383 Ave neighs/atom = 167.095 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 : 175595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175595 -389.025 -389.025 -140.12373 -136.46115 -66.441388 -217.46865 -389.025 0 175600 -389.02541 -389.02541 76.532678 173.58771 -124.32345 180.33377 -389.02541 0 175700 -389.02584 -389.02584 -2.4690731 -1.9225513 -2.7208419 -2.7638262 -389.02584 0 175800 -389.02584 -389.02584 -0.5583866 -1.0886357 0.18680921 -0.77333328 -389.02584 0 175900 -389.02584 -389.02584 -0.5987066 0.21091071 -0.84663606 -1.1603944 -389.02584 0 176000 -389.02584 -389.02584 0.17139322 0.26202682 0.11623479 0.13591804 -389.02584 0 176100 -389.02584 -389.02584 0.0095299485 0.036518232 0.011715541 -0.019643927 -389.02584 0 176171 -389.02584 -389.02584 -6.816604e-05 0.00019314863 -0.00047870273 8.1055986e-05 -389.02584 0 Loop time of 0.571251 on 1 procs for 576 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 = -389.024997047 -389.025837294 -389.025837294 Force two-norm initial, final = 0.327621 9.98223e-07 Force max component initial, final = 0.263964 5.80881e-07 Final line search alpha, max atom move = 1 5.80881e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4863 | 0.4863 | 0.4863 | 0.0 | 85.13 Neigh | 0.020649 | 0.020649 | 0.020649 | 0.0 | 3.61 Comm | 0.016311 | 0.016311 | 0.016311 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.09 Other | | 0.04735 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 176171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176171 -389.008 -389.008 -208.2722 -210.08244 -89.844191 -324.88998 -389.008 0 176200 -389.0098 -389.0098 8.8097405 11.050766 38.428606 -23.050151 -389.0098 0 176300 -389.01002 -389.01002 4.7234429 5.6831857 1.603191 6.8839519 -389.01002 0 176400 -389.01003 -389.01003 1.5403021 2.6297388 1.4174177 0.57374965 -389.01003 0 176500 -389.01004 -389.01004 2.50954 1.1130207 2.1091251 4.3064741 -389.01004 0 176600 -389.01004 -389.01004 -0.89168398 -0.92258099 -1.3304086 -0.42206231 -389.01004 0 176700 -389.01004 -389.01004 -0.35043374 -0.33165085 -0.27077789 -0.44887249 -389.01004 0 176800 -389.01004 -389.01004 -0.15576437 -0.058419778 -0.30516301 -0.10371033 -389.01004 0 176900 -389.01004 -389.01004 0.021445482 -0.00097971946 0.051939793 0.013376371 -389.01004 0 177000 -389.01004 -389.01004 -5.0749733e-05 -0.0001756492 -0.00018730949 0.00021070949 -389.01004 0 177100 -389.01004 -389.01004 -4.8580483e-09 6.2420156e-08 -4.2866741e-09 -7.2707627e-08 -389.01004 0 177200 -389.01004 -389.01004 -6.3391513e-09 6.4910859e-09 -3.1726206e-08 6.2176667e-09 -389.01004 0 177300 -389.01004 -389.01004 1.1930319e-09 3.4479899e-09 1.2422292e-09 -1.1111234e-09 -389.01004 0 177304 -389.01004 -389.01004 3.5868917e-10 8.3172325e-10 9.9801184e-10 -7.5366759e-10 -389.01004 0 Loop time of 1.14585 on 1 procs for 1133 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00799861 -389.01004396 -389.01004396 Force two-norm initial, final = 0.49071 2.11974e-12 Force max component initial, final = 0.394254 1.21051e-12 Final line search alpha, max atom move = 1 1.21051e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9776 | 0.9776 | 0.9776 | 0.0 | 85.32 Neigh | 0.036146 | 0.036146 | 0.036146 | 0.0 | 3.15 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 2.85 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.10 Other | | 0.09806 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 177304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177304 -388.99262 -388.99262 -276.12276 -275.8931 -115.43104 -437.04413 -388.99262 0 177400 -388.99663 -388.99663 -8.5888332 -6.5290176 1.0113598 -20.248842 -388.99663 0 177500 -388.99671 -388.99671 -0.18513485 2.6100863 1.6846167 -4.8501075 -388.99671 0 177600 -388.99673 -388.99673 -0.053698947 -0.063041529 0.023292361 -0.12134767 -388.99673 0 177700 -388.99673 -388.99673 0.022653162 0.066318774 -0.061925177 0.06356589 -388.99673 0 177800 -388.99673 -388.99673 0.0095758543 0.012266897 0.003741258 0.012719408 -388.99673 0 177900 -388.99673 -388.99673 -2.8718763e-05 -0.00010604916 4.8740485e-05 -2.884761e-05 -388.99673 0 178000 -388.99673 -388.99673 -4.7913802e-07 3.2765163e-07 -5.1591481e-06 3.3940824e-06 -388.99673 0 178100 -388.99673 -388.99673 -5.5694927e-08 -7.9281453e-08 -2.4480178e-08 -6.3323151e-08 -388.99673 0 178178 -388.99673 -388.99673 2.7922664e-08 3.4414506e-08 6.3035595e-09 4.3049927e-08 -388.99673 0 Loop time of 0.886721 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992620208 -388.996726074 -388.996726074 Force two-norm initial, final = 0.654583 6.77722e-11 Force max component initial, final = 0.53014 5.22191e-11 Final line search alpha, max atom move = 1 5.22191e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73615 | 0.73615 | 0.73615 | 0.0 | 83.02 Neigh | 0.051216 | 0.051216 | 0.051216 | 0.0 | 5.78 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 2.94 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.07226 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 178178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178178 -388.98605 -388.98605 -342.75534 -330.04663 -143.82304 -554.39636 -388.98605 0 178200 -388.9922 -388.9922 5.7247895 12.149005 12.668073 -7.6427092 -388.9922 0 178300 -388.99334 -388.99334 -26.010382 1.7894585 -46.046152 -33.774451 -388.99334 0 178400 -388.99335 -388.99335 6.1784891 7.5936749 4.5906553 6.3511371 -388.99335 0 178500 -388.99335 -388.99335 0.11968002 -0.00081358354 -0.65599022 1.0158439 -388.99335 0 178593 -388.99335 -388.99335 -0.021921804 -0.026860548 -0.018748568 -0.020156294 -388.99335 0 Loop time of 0.453884 on 1 procs for 415 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 = -388.986049122 -388.993353488 -388.993353488 Force two-norm initial, final = 0.817717 5.56296e-05 Force max component initial, final = 0.672092 3.25403e-05 Final line search alpha, max atom move = 1 3.25403e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35783 | 0.35783 | 0.35783 | 0.0 | 78.84 Neigh | 0.046072 | 0.046072 | 0.046072 | 0.0 | 10.15 Comm | 0.01427 | 0.01427 | 0.01427 | 0.0 | 3.14 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.10 Other | | 0.03516 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 92 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 : 178593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178593 -388.9977 -388.9977 -400.56128 -363.289 -172.1735 -666.22135 -388.9977 0 178600 -389.00328 -389.00328 -20.62125 8.4485979 -18.916938 -51.39541 -389.00328 0 178700 -389.00879 -389.00879 26.476974 32.321026 -1.1231011 48.232997 -389.00879 0 178800 -389.00892 -389.00892 -5.0314826 -1.5237559 -6.5508819 -7.0198099 -389.00892 0 178900 -389.00894 -389.00894 -7.0709685 -12.644558 -3.3260737 -5.2422736 -389.00894 0 179000 -389.00897 -389.00897 15.699231 22.027746 12.266828 12.803119 -389.00897 0 179100 -389.00897 -389.00897 -0.17038948 -0.13723425 -0.18833973 -0.18559447 -389.00897 0 179200 -389.00897 -389.00897 -0.059178943 -0.063305221 0.014832848 -0.12906446 -389.00897 0 179300 -389.00897 -389.00897 0.010143416 0.028923376 0.0028163246 -0.0013094534 -389.00897 0 179400 -389.00897 -389.00897 -0.0067955519 -0.0058462986 -0.0059481194 -0.0085922378 -389.00897 0 179500 -389.00897 -389.00897 -4.750475e-07 1.2286939e-06 5.3576025e-05 -5.6229862e-05 -389.00897 0 179600 -389.00897 -389.00897 6.6657261e-07 5.574459e-07 8.2615704e-07 6.1611488e-07 -389.00897 0 179635 -389.00897 -389.00897 9.5752586e-10 -1.5740145e-09 3.8018585e-10 4.0664062e-09 -389.00897 0 Loop time of 1.10132 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 = -388.997702066 -389.008969643 -389.008969643 Force two-norm initial, final = 0.963677 3.08491e-11 Force max component initial, final = 0.806994 7.11322e-12 Final line search alpha, max atom move = 1 7.11322e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88973 | 0.88973 | 0.88973 | 0.0 | 80.79 Neigh | 0.089531 | 0.089531 | 0.089531 | 0.0 | 8.13 Comm | 0.033361 | 0.033361 | 0.033361 | 0.0 | 3.03 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.09 Other | | 0.08741 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 190 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 : 179635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179635 -389.0366 -389.0366 -437.03211 -363.91637 -194.8184 -752.36156 -389.0366 0 179700 -389.05018 -389.05018 -38.193858 -42.763444 -34.533761 -37.284368 -389.05018 0 179800 -389.0509 -389.0509 -0.43898096 1.3190191 -1.2129269 -1.4230351 -389.0509 0 179900 -389.0509 -389.0509 0.53281427 1.476731 -0.56231386 0.68402568 -389.0509 0 180000 -389.0509 -389.0509 0.082548941 0.17533934 0.16913113 -0.096823648 -389.0509 0 180100 -389.0509 -389.0509 -0.15824005 -0.18889938 -0.1422716 -0.14354916 -389.0509 0 180200 -389.0509 -389.0509 -5.5192023e-05 -0.00013450808 0.0013494021 -0.0013804701 -389.0509 0 180300 -389.0509 -389.0509 -3.9812901e-06 -4.0119501e-06 3.9459244e-06 -1.1877845e-05 -389.0509 0 180400 -389.0509 -389.0509 4.5639355e-08 -5.9343105e-07 5.2453117e-07 2.0581795e-07 -389.0509 0 180500 -389.0509 -389.0509 5.9625031e-09 -5.5383664e-09 -5.8865907e-09 2.9312466e-08 -389.0509 0 180567 -389.0509 -389.0509 -1.501395e-09 -3.2206069e-09 -1.7198525e-09 4.3627451e-10 -389.0509 0 Loop time of 0.937818 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036598535 -389.050904533 -389.050904533 Force two-norm initial, final = 1.06436 5.12974e-12 Force max component initial, final = 0.910387 3.89257e-12 Final line search alpha, max atom move = 1 3.89257e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78872 | 0.78872 | 0.78872 | 0.0 | 84.10 Neigh | 0.043813 | 0.043813 | 0.043813 | 0.0 | 4.67 Comm | 0.027129 | 0.027129 | 0.027129 | 0.0 | 2.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.10 Other | | 0.07708 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 87 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 : 180567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180567 -389.10548 -389.10548 -439.9735 -327.48771 -204.33298 -788.09981 -389.10548 0 180600 -389.1173 -389.1173 -69.472348 -54.705101 -79.771721 -73.940224 -389.1173 0 180700 -389.11974 -389.11974 -8.6028425 -31.526915 17.973774 -12.255387 -389.11974 0 180800 -389.11995 -389.11995 -1.9144022 -1.4536068 -3.4048892 -0.8847107 -389.11995 0 180900 -389.11995 -389.11995 1.9452595 1.1145077 2.3642529 2.3570178 -389.11995 0 181000 -389.11996 -389.11996 -0.052614053 0.013106063 -0.079740467 -0.091207754 -389.11996 0 181100 -389.11996 -389.11996 0.00013905978 7.8747273e-05 -0.00034505456 0.00068348663 -389.11996 0 181200 -389.11996 -389.11996 -6.5356849e-05 -6.7599069e-05 -6.7858503e-05 -6.0612974e-05 -389.11996 0 181300 -389.11996 -389.11996 -2.0310223e-06 9.7061018e-07 -4.0333502e-06 -3.0303268e-06 -389.11996 0 181400 -389.11996 -389.11996 -6.8166095e-08 -7.5681078e-08 -6.5108916e-08 -6.3708292e-08 -389.11996 0 181406 -389.11996 -389.11996 1.3893269e-08 9.2524814e-08 1.3432672e-08 -6.4277679e-08 -389.11996 0 Loop time of 0.8635 on 1 procs for 839 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105475862 -389.119955389 -389.119955389 Force two-norm initial, final = 1.09002 1.38314e-10 Force max component initial, final = 0.952534 1.11696e-10 Final line search alpha, max atom move = 1 1.11696e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71379 | 0.71379 | 0.71379 | 0.0 | 82.66 Neigh | 0.052725 | 0.052725 | 0.052725 | 0.0 | 6.11 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.98 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.10 Other | | 0.07024 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 126 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 : 181406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181406 -389.19697 -389.19697 -408.40613 -265.11919 -196.61379 -763.4854 -389.19697 0 181500 -389.2081 -389.2081 12.749107 -7.9205361 19.792573 26.375285 -389.2081 0 181600 -389.20865 -389.20865 4.2199043 3.7285743 10.857478 -1.9263399 -389.20865 0 181700 -389.20893 -389.20893 4.8008653 2.3498382 15.745551 -3.6927936 -389.20893 0 181800 -389.20894 -389.20894 0.0029890526 -0.28838555 0.39582281 -0.098470102 -389.20894 0 181900 -389.20894 -389.20894 0.131481 0.028792749 0.2276083 0.13804194 -389.20894 0 182000 -389.20894 -389.20894 0.0075118487 0.0021102289 0.016518344 0.0039069734 -389.20894 0 182100 -389.20894 -389.20894 -0.0036600726 -0.001371258 -0.0012881419 -0.008320818 -389.20894 0 182200 -389.20894 -389.20894 -9.367709e-08 2.1092513e-07 5.9630845e-06 -6.4550409e-06 -389.20894 0 182231 -389.20894 -389.20894 9.8122936e-08 1.678426e-07 -4.9205887e-08 1.757321e-07 -389.20894 0 Loop time of 0.897774 on 1 procs for 825 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196971622 -389.20894328 -389.20894328 Force two-norm initial, final = 1.03428 3.10004e-10 Force max component initial, final = 0.921777 2.12207e-10 Final line search alpha, max atom move = 1 2.12207e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70006 | 0.70006 | 0.70006 | 0.0 | 77.98 Neigh | 0.098286 | 0.098286 | 0.098286 | 0.0 | 10.95 Comm | 0.028789 | 0.028789 | 0.028789 | 0.0 | 3.21 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.15 Other | | 0.06914 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 221 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182231 -389.29768 -389.29768 -354.53312 -198.27717 -174.32698 -690.99522 -389.29768 0 182300 -389.30588 -389.30588 -63.185116 -76.247952 -77.661063 -35.646334 -389.30588 0 182400 -389.3062 -389.3062 -0.1744223 1.1861508 -1.1278615 -0.58155621 -389.3062 0 182500 -389.3062 -389.3062 -0.10720871 -0.12961121 -0.080290111 -0.1117248 -389.3062 0 182600 -389.30621 -389.30621 0.032748714 0.034443554 0.035508603 0.028293986 -389.30621 0 182700 -389.30621 -389.30621 3.5106611e-06 -7.7085215e-07 -0.00013282243 0.00014412527 -389.30621 0 182800 -389.30621 -389.30621 1.3308861e-06 2.2817871e-06 6.918654e-07 1.0190057e-06 -389.30621 0 182900 -389.30621 -389.30621 1.4079009e-08 -2.4302826e-08 5.5122158e-08 1.1417696e-08 -389.30621 0 182977 -389.30621 -389.30621 1.6469613e-09 -4.7209269e-10 4.4275466e-09 9.8542996e-10 -389.30621 0 Loop time of 0.765449 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297675833 -389.306205015 -389.306205015 Force two-norm initial, final = 0.920024 6.85501e-12 Force max component initial, final = 0.8335 5.33696e-12 Final line search alpha, max atom move = 1 5.33696e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6261 | 0.6261 | 0.6261 | 0.0 | 81.79 Neigh | 0.053225 | 0.053225 | 0.053225 | 0.0 | 6.95 Comm | 0.023386 | 0.023386 | 0.023386 | 0.0 | 3.06 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.10 Other | | 0.06183 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 125 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 : 182977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182977 -389.39452 -389.39452 -293.105 -144.915 -143.27721 -591.12281 -389.39452 0 183000 -389.39895 -389.39895 53.828283 61.970096 66.263423 33.25133 -389.39895 0 183100 -389.39995 -389.39995 -19.873701 -15.38031 -24.514264 -19.726529 -389.39995 0 183200 -389.39996 -389.39996 -2.1718987 -3.1202947 -1.0368083 -2.3585931 -389.39996 0 183300 -389.39996 -389.39996 -0.52751019 -1.576117 -0.16810845 0.16169489 -389.39996 0 183400 -389.39996 -389.39996 -0.20637932 -0.23914193 -0.18271486 -0.19728118 -389.39996 0 183500 -389.39996 -389.39996 -0.0096980191 -0.016988325 0.027850383 -0.039956115 -389.39996 0 183600 -389.39996 -389.39996 0.00028546823 0.00026262255 0.00028858611 0.00030519601 -389.39996 0 183673 -389.39996 -389.39996 -9.7405346e-06 -7.2460463e-06 -8.9673078e-06 -1.300825e-05 -389.39996 0 Loop time of 0.703123 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 = -389.394517156 -389.399962923 -389.399962923 Force two-norm initial, final = 0.776938 3.44872e-08 Force max component initial, final = 0.712534 1.56835e-08 Final line search alpha, max atom move = 1 1.56835e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58401 | 0.58401 | 0.58401 | 0.0 | 83.06 Neigh | 0.040763 | 0.040763 | 0.040763 | 0.0 | 5.80 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 2.94 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.05683 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 183673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183673 -389.47772 -389.47772 -234.24081 -113.86476 -108.64116 -480.21651 -389.47772 0 183700 -389.48051 -389.48051 8.2320239 13.185905 14.009265 -2.4990984 -389.48051 0 183800 -389.48086 -389.48086 1.0027319 0.99937846 0.90876255 1.1000545 -389.48086 0 183900 -389.48086 -389.48086 0.4300524 0.60634436 0.36694064 0.3168722 -389.48086 0 184000 -389.48086 -389.48086 -0.012331043 -0.062771201 0.12049826 -0.094720185 -389.48086 0 184100 -389.48086 -389.48086 -0.00024866954 -0.0002813179 -0.00028701241 -0.0001776783 -389.48086 0 184200 -389.48086 -389.48086 -1.4076084e-06 -1.3540423e-06 -1.7528117e-06 -1.1159712e-06 -389.48086 0 184300 -389.48086 -389.48086 -4.8939799e-08 -3.5141453e-08 -4.3010606e-08 -6.8667338e-08 -389.48086 0 184315 -389.48086 -389.48086 -1.1385097e-08 -1.2402331e-08 -3.3565298e-08 1.1812337e-08 -389.48086 0 Loop time of 0.644198 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477718988 -389.480862506 -389.480862506 Force two-norm initial, final = 0.626431 4.72889e-11 Force max component initial, final = 0.578552 4.04223e-11 Final line search alpha, max atom move = 1 4.04223e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.536 | 0.536 | 0.536 | 0.0 | 83.20 Neigh | 0.03514 | 0.03514 | 0.03514 | 0.0 | 5.45 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 2.98 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.05308 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 87 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 : 184315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184315 -389.54114 -389.54114 -178.57329 -99.536194 -73.621699 -362.56197 -389.54114 0 184400 -389.5427 -389.5427 -5.7564074 -16.191467 -17.767802 16.690047 -389.5427 0 184500 -389.54271 -389.54271 0.0086027938 -0.62482296 0.0487264 0.60190494 -389.54271 0 184600 -389.54271 -389.54271 -0.8552426 -1.1034132 -0.38023117 -1.0820834 -389.54271 0 184700 -389.54271 -389.54271 -0.37489316 -0.39615565 -0.42610921 -0.30241461 -389.54271 0 184800 -389.54271 -389.54271 0.00039304038 0.0025269153 0.0025019578 -0.0038497519 -389.54271 0 184802 -389.54271 -389.54271 3.8867631e-05 0.00019502589 -0.00015532132 7.6898315e-05 -389.54271 0 Loop time of 0.485277 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.541140531 -389.542713219 -389.542713219 Force two-norm initial, final = 0.473229 1.14455e-06 Force max component initial, final = 0.436643 2.86872e-07 Final line search alpha, max atom move = 1 2.86872e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4095 | 0.4095 | 0.4095 | 0.0 | 84.38 Neigh | 0.020915 | 0.020915 | 0.020915 | 0.0 | 4.31 Comm | 0.014071 | 0.014071 | 0.014071 | 0.0 | 2.90 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.04024 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 49 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 : 184802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184802 -389.58165 -389.58165 -120.30668 -82.572421 -39.771853 -238.57577 -389.58165 0 184900 -389.58224 -389.58224 5.7055336 9.4205482 0.98339927 6.7126534 -389.58224 0 185000 -389.58225 -389.58225 -0.44445179 0.042168512 -0.54063372 -0.83489017 -389.58225 0 185100 -389.58225 -389.58225 -0.32981286 -0.11617505 -0.11853979 -0.75472373 -389.58225 0 185200 -389.58225 -389.58225 -0.83332217 -1.1485273 -0.80041839 -0.55102084 -389.58225 0 185300 -389.58225 -389.58225 -0.18779718 -0.17148362 -0.24246177 -0.14944615 -389.58225 0 185400 -389.58225 -389.58225 0.11674268 0.11543361 0.042210436 0.192584 -389.58225 0 185500 -389.58225 -389.58225 -0.028332336 0.002636755 -0.035108503 -0.052525261 -389.58225 0 185600 -389.58225 -389.58225 0.0030588475 0.0016092373 0.004539713 0.0030275924 -389.58225 0 185700 -389.58225 -389.58225 1.3783923e-07 1.2464895e-05 -2.4288465e-05 1.2237087e-05 -389.58225 0 185800 -389.58225 -389.58225 6.097858e-08 -5.2620491e-07 7.1897854e-07 -9.837889e-09 -389.58225 0 185900 -389.58225 -389.58225 4.0602599e-10 4.2507097e-09 5.0403264e-09 -8.0729581e-09 -389.58225 0 185957 -389.58225 -389.58225 1.5663813e-08 1.1693058e-08 2.4073814e-08 1.1224566e-08 -389.58225 0 Loop time of 1.1347 on 1 procs for 1155 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.581649935 -389.582248197 -389.582248197 Force two-norm initial, final = 0.31429 3.52187e-11 Force max component initial, final = 0.287248 2.89785e-11 Final line search alpha, max atom move = 1 2.89785e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98104 | 0.98104 | 0.98104 | 0.0 | 86.46 Neigh | 0.023951 | 0.023951 | 0.023951 | 0.0 | 2.11 Comm | 0.031569 | 0.031569 | 0.031569 | 0.0 | 2.78 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.10 Other | | 0.09674 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 185957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185957 -389.59869 -389.59869 -58.299561 -52.785497 -8.6672305 -113.44595 -389.59869 0 186000 -389.59879 -389.59879 0.91824 2.2705652 0.60191397 -0.11775915 -389.59879 0 186100 -389.5988 -389.5988 -0.23432451 -0.2334025 -0.22200382 -0.24756721 -389.5988 0 186200 -389.5988 -389.5988 0.030600654 0.045563172 0.0049931239 0.041245667 -389.5988 0 186300 -389.5988 -389.5988 0.00092406199 0.00059019944 0.0042971806 -0.0021151941 -389.5988 0 186400 -389.5988 -389.5988 -3.6165208e-07 -1.2407232e-07 -8.6891196e-07 -9.197195e-08 -389.5988 0 186483 -389.5988 -389.5988 1.0502897e-08 9.3841978e-09 9.6595254e-09 1.2464969e-08 -389.5988 0 Loop time of 0.535026 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598690427 -389.598802981 -389.598802981 Force two-norm initial, final = 0.153152 2.56159e-11 Force max component initial, final = 0.136567 1.5006e-11 Final line search alpha, max atom move = 1 1.5006e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45031 | 0.45031 | 0.45031 | 0.0 | 84.17 Neigh | 0.02386 | 0.02386 | 0.02386 | 0.0 | 4.46 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 2.88 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.04482 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 186483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186483 -389.59404 -389.59404 2.030526 -16.615237 17.530124 5.1766913 -389.59404 0 186500 -389.59404 -389.59404 0.010590116 0.072849801 -0.030271329 -0.010808123 -389.59404 0 186600 -389.59404 -389.59404 0.0051064877 0.033163499 0.0070280848 -0.024872121 -389.59404 0 186700 -389.59404 -389.59404 -5.1296102e-06 -1.902149e-06 7.4374512e-06 -2.0924133e-05 -389.59404 0 186729 -389.59404 -389.59404 0.00014530789 0.00011835126 0.00019314522 0.00012442721 -389.59404 0 Loop time of 0.229479 on 1 procs for 246 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 = -389.594035124 -389.59404078 -389.59404078 Force two-norm initial, final = 0.0310145 3.13289e-07 Force max component initial, final = 0.0211013 2.32486e-07 Final line search alpha, max atom move = 1 2.32486e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20358 | 0.20358 | 0.20358 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006099 | 0.006099 | 0.006099 | 0.0 | 2.66 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.10 Other | | 0.01951 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186729 -389.56447 -389.56447 85.489852 35.568145 52.151096 168.75031 -389.56447 0 186800 -389.56476 -389.56476 -0.14546032 -9.1742711 0.49482755 8.2430626 -389.56476 0 186900 -389.56477 -389.56477 -0.56944517 -0.32011139 -0.3992462 -0.98897791 -389.56477 0 187000 -389.56477 -389.56477 0.0012518503 0.30466209 -0.069843493 -0.23106305 -389.56477 0 187100 -389.56477 -389.56477 0.0039643271 0.019134524 0.012544778 -0.019786321 -389.56477 0 187200 -389.56477 -389.56477 0.00024658658 0.0013628235 -0.00011377787 -0.00050928591 -389.56477 0 187300 -389.56477 -389.56477 0.00029985995 0.0014942817 -0.002737151 0.0021424492 -389.56477 0 187400 -389.56477 -389.56477 3.3737035e-06 7.7249021e-05 7.5681543e-08 -6.7203592e-05 -389.56477 0 187500 -389.56477 -389.56477 9.8001173e-08 1.6279109e-07 4.2928208e-08 8.8284226e-08 -389.56477 0 187591 -389.56477 -389.56477 -1.6081054e-08 9.1883075e-09 -2.7167064e-08 -3.0264404e-08 -389.56477 0 Loop time of 0.855187 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564470426 -389.564771635 -389.564771635 Force two-norm initial, final = 0.221758 5.2487e-11 Force max component initial, final = 0.203128 3.64277e-11 Final line search alpha, max atom move = 1 3.64277e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73186 | 0.73186 | 0.73186 | 0.0 | 85.58 Neigh | 0.026569 | 0.026569 | 0.026569 | 0.0 | 3.11 Comm | 0.024089 | 0.024089 | 0.024089 | 0.0 | 2.82 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.10 Other | | 0.0717 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 187591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187591 -389.53781 -389.53781 63.187439 27.832415 34.394439 127.33546 -389.53781 0 187600 -389.53798 -389.53798 2.1143507 20.965091 10.629376 -25.251415 -389.53798 0 187700 -389.53804 -389.53804 -0.82956719 -1.7898741 0.15307398 -0.85190143 -389.53804 0 187800 -389.53804 -389.53804 -0.36820451 -0.97668441 0.2302818 -0.35821091 -389.53804 0 187900 -389.53804 -389.53804 -0.60794377 -1.0819005 -0.099692249 -0.64223853 -389.53804 0 187979 -389.53804 -389.53804 -0.0044263858 0.008626388 -0.019484053 -0.0024214925 -389.53804 0 Loop time of 0.382778 on 1 procs for 388 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 = -389.537807943 -389.538038312 -389.538038312 Force two-norm initial, final = 0.168239 3.98341e-05 Force max component initial, final = 0.153294 2.34587e-05 Final line search alpha, max atom move = 1 2.34587e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33077 | 0.33077 | 0.33077 | 0.0 | 86.41 Neigh | 0.0093694 | 0.0093694 | 0.0093694 | 0.0 | 2.45 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 2.76 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.09 Other | | 0.03164 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 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 : 187979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187979 -389.4988 -389.4988 106.68826 60.763386 43.328838 215.97256 -389.4988 0 188000 -389.49927 -389.49927 -51.212167 -32.813539 -47.906749 -72.916212 -389.49927 0 188100 -389.49937 -389.49937 3.090602 2.3661359 3.5268211 3.3788491 -389.49937 0 188200 -389.49937 -389.49937 -0.017986572 0.12231085 -0.20820273 0.031932168 -389.49937 0 188300 -389.49937 -389.49937 3.8203765e-05 4.4703854e-05 6.8734199e-05 1.1732404e-06 -389.49937 0 188400 -389.49937 -389.49937 4.1244158e-06 4.7510081e-06 3.611272e-06 4.0109672e-06 -389.49937 0 188500 -389.49937 -389.49937 -6.5817924e-09 -3.2095748e-09 -1.2128826e-08 -4.406976e-09 -389.49937 0 188505 -389.49937 -389.49937 1.5695182e-09 1.1379141e-09 1.1707612e-09 2.3998792e-09 -389.49937 0 Loop time of 0.546022 on 1 procs for 526 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 = -389.498800822 -389.499371502 -389.499371502 Force two-norm initial, final = 0.282619 4.37633e-12 Force max component initial, final = 0.260024 2.88914e-12 Final line search alpha, max atom move = 1 2.88914e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46693 | 0.46693 | 0.46693 | 0.0 | 85.52 Neigh | 0.016786 | 0.016786 | 0.016786 | 0.0 | 3.07 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 2.83 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.04612 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188505 -389.45337 -389.45337 139.19617 87.213638 45.833255 284.54162 -389.45337 0 188600 -389.45429 -389.45429 20.98362 24.284249 25.818866 12.847744 -389.45429 0 188700 -389.4543 -389.4543 0.27199851 0.19064465 0.24337218 0.38197869 -389.4543 0 188800 -389.4543 -389.4543 0.19248626 0.17679805 0.17896921 0.22169152 -389.4543 0 188858 -389.4543 -389.4543 0.016998039 0.10214303 -0.04069638 -0.010452534 -389.4543 0 Loop time of 0.374632 on 1 procs for 353 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 = -389.453365821 -389.454296253 -389.454296253 Force two-norm initial, final = 0.370811 0.000133625 Force max component initial, final = 0.342633 0.00012302 Final line search alpha, max atom move = 1 0.00012302 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30329 | 0.30329 | 0.30329 | 0.0 | 80.96 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 8.08 Comm | 0.01129 | 0.01129 | 0.01129 | 0.0 | 3.01 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.02939 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188858 -389.40699 -389.40699 160.32257 105.75575 44.347865 330.8641 -389.40699 0 188900 -389.4081 -389.4081 21.324793 40.048667 29.310471 -5.3847579 -389.4081 0 189000 -389.4082 -389.4082 -6.2600018 2.2641241 -4.1188254 -16.925304 -389.4082 0 189100 -389.4082 -389.4082 -0.13934075 -0.1428982 0.16466369 -0.43978775 -389.4082 0 189200 -389.4082 -389.4082 0.0086329738 -0.015566101 0.0080950605 0.033369962 -389.4082 0 189300 -389.4082 -389.4082 -0.0032725081 0.033514371 -0.007399529 -0.035932367 -389.4082 0 189400 -389.4082 -389.4082 -0.00021975391 -0.00033602098 -0.00018526708 -0.00013797366 -389.4082 0 189500 -389.4082 -389.4082 0.00020107377 -0.00054872707 0.00052755824 0.00062439015 -389.4082 0 189600 -389.4082 -389.4082 1.9544265e-07 -1.3493343e-05 9.456097e-06 4.6235743e-06 -389.4082 0 189700 -389.4082 -389.4082 -1.348269e-08 -4.3667506e-08 -4.25857e-08 4.5805134e-08 -389.4082 0 189771 -389.4082 -389.4082 5.6416415e-09 6.0321373e-09 5.6205496e-09 5.2722375e-09 -389.4082 0 Loop time of 0.940321 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406994601 -389.408201705 -389.408201705 Force two-norm initial, final = 0.429836 1.21233e-11 Force max component initial, final = 0.398497 7.26672e-12 Final line search alpha, max atom move = 1 7.26672e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78645 | 0.78645 | 0.78645 | 0.0 | 83.64 Neigh | 0.047253 | 0.047253 | 0.047253 | 0.0 | 5.03 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 2.95 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.09 Other | | 0.07784 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 189771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189771 -389.36445 -389.36445 169.72549 114.21854 40.902916 354.05501 -389.36445 0 189800 -389.36555 -389.36555 -13.375429 17.596317 -5.5327207 -52.189885 -389.36555 0 189900 -389.36576 -389.36576 -2.0731298 -2.5218828 -1.1908263 -2.5066804 -389.36576 0 190000 -389.36576 -389.36576 -1.583066 -2.0533443 -2.1225612 -0.57329249 -389.36576 0 190100 -389.36576 -389.36576 -0.98993981 -0.84233824 -0.46094296 -1.6665382 -389.36576 0 190200 -389.36577 -389.36577 0.52199796 0.3338693 0.66171582 0.57040877 -389.36577 0 190300 -389.36577 -389.36577 0.039896219 0.0282365 0.0465529 0.044899258 -389.36577 0 190400 -389.36577 -389.36577 0.0033383664 0.0032521796 0.00090766345 0.0058552561 -389.36577 0 190406 -389.36577 -389.36577 0.00074143589 0.0052133401 -0.0013516867 -0.0016373457 -389.36577 0 Loop time of 0.655484 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364448191 -389.365767775 -389.365767775 Force two-norm initial, final = 0.45806 6.86231e-06 Force max component initial, final = 0.426538 6.282e-06 Final line search alpha, max atom move = 1 6.282e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55475 | 0.55475 | 0.55475 | 0.0 | 84.63 Neigh | 0.026707 | 0.026707 | 0.026707 | 0.0 | 4.07 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 2.92 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05405 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 190406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190406 -389.32927 -389.32927 165.97523 109.61232 36.363096 351.95028 -389.32927 0 190500 -389.33047 -389.33047 2.1373439 7.4777916 4.4646126 -5.5303727 -389.33047 0 190600 -389.33049 -389.33049 -0.15971149 -0.18930909 -0.48118089 0.19135551 -389.33049 0 190700 -389.33049 -389.33049 0.0032513454 0.047306556 -0.024584329 -0.012968191 -389.33049 0 190800 -389.33049 -389.33049 -3.7605248e-05 0.00077067011 -0.0011857536 0.00030226778 -389.33049 0 190825 -389.33049 -389.33049 -1.8012577e-05 -2.8295974e-06 -3.7180119e-05 -1.4028015e-05 -389.33049 0 Loop time of 0.446106 on 1 procs for 419 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 = -389.329270039 -389.330489599 -389.330489599 Force two-norm initial, final = 0.45206 1.05724e-07 Force max component initial, final = 0.424122 4.48269e-08 Final line search alpha, max atom move = 1 4.48269e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36141 | 0.36141 | 0.36141 | 0.0 | 81.01 Neigh | 0.035449 | 0.035449 | 0.035449 | 0.0 | 7.95 Comm | 0.01348 | 0.01348 | 0.01348 | 0.0 | 3.02 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.09 Other | | 0.0353 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 190825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190825 -389.30349 -389.30349 148.25632 89.183344 31.251022 324.33461 -389.30349 0 190900 -389.30439 -389.30439 -1.6093543 0.20352094 3.0174583 -8.0490421 -389.30439 0 191000 -389.30442 -389.30442 -1.3256848 -0.85057855 -1.6862015 -1.4402744 -389.30442 0 191100 -389.30442 -389.30442 0.023794555 -0.040647501 0.077086589 0.034944576 -389.30442 0 191200 -389.30442 -389.30442 0.0088152779 0.042568009 0.015464932 -0.031587108 -389.30442 0 191300 -389.30442 -389.30442 2.9624519e-05 8.7961275e-05 2.1938197e-05 -2.1025914e-05 -389.30442 0 191378 -389.30442 -389.30442 4.303231e-06 7.4305255e-05 -2.2391759e-05 -3.9003803e-05 -389.30442 0 Loop time of 0.565874 on 1 procs for 553 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 = -389.303492077 -389.304423832 -389.304423832 Force two-norm initial, final = 0.411096 1.11621e-07 Force max component initial, final = 0.390956 8.9587e-08 Final line search alpha, max atom move = 1 8.9587e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47555 | 0.47555 | 0.47555 | 0.0 | 84.04 Neigh | 0.02657 | 0.02657 | 0.02657 | 0.0 | 4.70 Comm | 0.01654 | 0.01654 | 0.01654 | 0.0 | 2.92 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.10 Other | | 0.04655 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 191378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191378 -389.28777 -389.28777 121.13034 57.240699 27.927809 278.22252 -389.28777 0 191400 -389.28821 -389.28821 9.2621184 8.882893 9.1917447 9.7117176 -389.28821 0 191500 -389.28835 -389.28835 -2.8154041 2.6491878 -6.5220398 -4.5733603 -389.28835 0 191600 -389.28835 -389.28835 0.50736085 0.11005421 0.94704786 0.46498047 -389.28835 0 191700 -389.28835 -389.28835 0.031557878 0.021877896 0.041310259 0.031485478 -389.28835 0 191800 -389.28835 -389.28835 0.0026365042 0.0024864926 0.0030257566 0.0023972634 -389.28835 0 191900 -389.28835 -389.28835 1.3900587e-05 2.2102224e-05 1.2078274e-05 7.5212635e-06 -389.28835 0 191969 -389.28835 -389.28835 -1.0799831e-05 -1.6499629e-05 -9.3793238e-06 -6.5205388e-06 -389.28835 0 Loop time of 0.611762 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287772375 -389.288353374 -389.288353374 Force two-norm initial, final = 0.346298 2.48922e-08 Force max component initial, final = 0.33546 1.9898e-08 Final line search alpha, max atom move = 1 1.9898e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51601 | 0.51601 | 0.51601 | 0.0 | 84.35 Neigh | 0.026437 | 0.026437 | 0.026437 | 0.0 | 4.32 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 2.86 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.10 Other | | 0.05109 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 191969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191969 -389.28194 -389.28194 88.969068 19.425983 27.420774 220.06045 -389.28194 0 192000 -389.28215 -389.28215 -2.1559779 -8.4179754 5.1578842 -3.2078426 -389.28215 0 192100 -389.28223 -389.28223 -11.789593 -7.2644688 -22.412535 -5.6917753 -389.28223 0 192200 -389.28223 -389.28223 -0.049824369 -0.041607985 -0.044219885 -0.063645235 -389.28223 0 192300 -389.28223 -389.28223 -0.013694495 -0.093816171 0.031054081 0.021678604 -389.28223 0 192400 -389.28223 -389.28223 0.0019797142 0.0016935506 0.0023223384 0.0019232535 -389.28223 0 192500 -389.28223 -389.28223 -5.9928356e-06 -9.2248298e-07 -8.7101593e-06 -8.3458645e-06 -389.28223 0 192600 -389.28223 -389.28223 7.7804105e-09 -4.071935e-08 -1.1944253e-07 1.8350312e-07 -389.28223 0 192700 -389.28223 -389.28223 -1.4482864e-08 4.3941943e-08 -8.2429325e-08 -4.9612108e-09 -389.28223 0 192800 -389.28223 -389.28223 -1.7391454e-08 -1.3917443e-08 -2.5777376e-08 -1.2479543e-08 -389.28223 0 192840 -389.28223 -389.28223 -3.1531697e-09 -2.960465e-09 -3.3136879e-09 -3.1853561e-09 -389.28223 0 Loop time of 0.866637 on 1 procs for 871 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281936433 -389.282227633 -389.282227633 Force two-norm initial, final = 0.269606 6.74593e-12 Force max component initial, final = 0.265389 3.99721e-12 Final line search alpha, max atom move = 1 3.99721e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75264 | 0.75264 | 0.75264 | 0.0 | 86.85 Neigh | 0.015468 | 0.015468 | 0.015468 | 0.0 | 1.78 Comm | 0.023919 | 0.023919 | 0.023919 | 0.0 | 2.76 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.10 Other | | 0.07359 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 192840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192840 -389.28534 -389.28534 54.486101 -20.201897 28.294946 155.36525 -389.28534 0 192900 -389.28546 -389.28546 3.7903344 5.1836334 4.4672067 1.720163 -389.28546 0 193000 -389.28547 -389.28547 -0.69251679 -1.5454071 -0.23736777 -0.29477547 -389.28547 0 193100 -389.28547 -389.28547 -0.20051469 0.21942927 -0.43626207 -0.38471128 -389.28547 0 193200 -389.28547 -389.28547 -0.50817262 -0.66396732 0.10229199 -0.96284254 -389.28547 0 193300 -389.28547 -389.28547 9.0552089e-05 -0.0025963944 0.0022143554 0.00065369524 -389.28547 0 193400 -389.28547 -389.28547 2.8625798e-05 3.9274367e-06 5.0186394e-05 3.1763562e-05 -389.28547 0 193500 -389.28547 -389.28547 1.1698856e-05 1.1478383e-05 1.1445952e-05 1.2172232e-05 -389.28547 0 193600 -389.28547 -389.28547 1.5599117e-08 -1.4059546e-07 4.8177731e-08 1.3921508e-07 -389.28547 0 193641 -389.28547 -389.28547 9.0883586e-11 -2.239651e-08 4.4583167e-09 1.8210844e-08 -389.28547 0 Loop time of 0.828431 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285335195 -389.285472693 -389.285472693 Force two-norm initial, final = 0.19389 3.99032e-11 Force max component initial, final = 0.187396 2.70185e-11 Final line search alpha, max atom move = 1 2.70185e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71326 | 0.71326 | 0.71326 | 0.0 | 86.10 Neigh | 0.021632 | 0.021632 | 0.021632 | 0.0 | 2.61 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 2.77 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.06967 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 193641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193641 -389.29698 -389.29698 21.489489 -55.75396 30.041069 90.181358 -389.29698 0 193700 -389.2971 -389.2971 1.2162719 0.35585364 2.3086074 0.98435466 -389.2971 0 193800 -389.29711 -389.29711 0.17673203 0.19802423 0.28461443 0.047557419 -389.29711 0 193900 -389.29711 -389.29711 -0.056260759 0.030864928 -0.076927859 -0.12271935 -389.29711 0 194000 -389.29711 -389.29711 0.00036761732 -0.0074044662 0.0094828098 -0.00097549156 -389.29711 0 194028 -389.29711 -389.29711 0.0046811892 0.0030053426 0.086873018 -0.075834793 -389.29711 0 Loop time of 0.386331 on 1 procs for 387 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 = -389.29697965 -389.297107481 -389.297107481 Force two-norm initial, final = 0.138765 0.000139827 Force max component initial, final = 0.108783 0.000104791 Final line search alpha, max atom move = 1 0.000104791 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33432 | 0.33432 | 0.33432 | 0.0 | 86.54 Neigh | 0.0081439 | 0.0081439 | 0.0081439 | 0.0 | 2.11 Comm | 0.010863 | 0.010863 | 0.010863 | 0.0 | 2.81 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.09 Other | | 0.03257 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 194028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194028 -389.31545 -389.31545 -6.9890708 -82.786636 32.113663 29.705761 -389.31545 0 194100 -389.31566 -389.31566 0.040586332 -0.3324719 0.4145054 0.039725499 -389.31566 0 194200 -389.31566 -389.31566 0.00099787381 0.0050112643 -0.00085152963 -0.0011661133 -389.31566 0 194300 -389.31566 -389.31566 2.7246701e-05 9.41657e-06 1.7187401e-05 5.5136132e-05 -389.31566 0 194400 -389.31566 -389.31566 -1.3054392e-08 2.0533685e-06 2.4603747e-06 -4.5529064e-06 -389.31566 0 194500 -389.31566 -389.31566 2.8049328e-08 1.3220898e-08 2.3476581e-08 4.7450506e-08 -389.31566 0 194534 -389.31566 -389.31566 -4.7478504e-09 -1.1557249e-09 5.0578243e-09 -1.814565e-08 -389.31566 0 Loop time of 0.516063 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31544746 -389.315655183 -389.315655183 Force two-norm initial, final = 0.124375 2.40079e-11 Force max component initial, final = 0.0998655 2.18876e-11 Final line search alpha, max atom move = 1 2.18876e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45026 | 0.45026 | 0.45026 | 0.0 | 87.25 Neigh | 0.0060632 | 0.0060632 | 0.0060632 | 0.0 | 1.17 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 2.77 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.11 Other | | 0.0448 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 194534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194534 -389.3387 -389.3387 -29.580992 -99.82699 33.165361 -22.081347 -389.3387 0 194600 -389.339 -389.339 0.18147252 0.34790268 0.32034686 -0.12383199 -389.339 0 194700 -389.339 -389.339 0.12964096 0.52664567 0.14524602 -0.28296881 -389.339 0 194800 -389.339 -389.339 0.044948267 0.042545815 -0.06870517 0.16100416 -389.339 0 194900 -389.339 -389.339 0.00037598929 0.0019662167 6.8988668e-05 -0.00090723753 -389.339 0 195000 -389.339 -389.339 -0.00036264815 -0.00036162308 -0.00043249799 -0.00029382336 -389.339 0 195100 -389.339 -389.339 1.2745617e-07 6.9274286e-08 6.274597e-08 2.5034824e-07 -389.339 0 195200 -389.339 -389.339 -5.489806e-09 -7.5444171e-09 -6.6888838e-09 -2.236117e-09 -389.339 0 195227 -389.339 -389.339 -1.7711844e-09 -1.4100748e-09 -4.7663436e-09 8.6286532e-10 -389.339 0 Loop time of 0.718935 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338699128 -389.338998096 -389.338998096 Force two-norm initial, final = 0.142596 7.77513e-12 Force max component initial, final = 0.120418 5.74847e-12 Final line search alpha, max atom move = 1 5.74847e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6317 | 0.6317 | 0.6317 | 0.0 | 87.87 Neigh | 0.0035679 | 0.0035679 | 0.0035679 | 0.0 | 0.50 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 2.74 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.10 Other | | 0.06314 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 195227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195227 -389.36394 -389.36394 -44.903781 -106.07263 33.114649 -61.753361 -389.36394 0 195300 -389.36427 -389.36427 -2.1840713 -5.8986585 -0.88741104 0.23385571 -389.36427 0 195400 -389.36427 -389.36427 -0.026334912 -0.035986142 -0.17331914 0.13030054 -389.36427 0 195500 -389.36427 -389.36427 0.0071322625 0.0060349092 0.0082803741 0.0070815043 -389.36427 0 195600 -389.36427 -389.36427 7.4415443e-07 5.7739289e-06 -4.860453e-06 1.3189874e-06 -389.36427 0 195700 -389.36427 -389.36427 6.1323045e-09 7.4685022e-08 -1.8923811e-08 -3.7364298e-08 -389.36427 0 195740 -389.36427 -389.36427 -3.8017243e-08 -4.6244393e-08 -1.7082222e-08 -5.0725115e-08 -389.36427 0 Loop time of 0.48154 on 1 procs for 513 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 = -389.36393591 -389.364273173 -389.364273173 Force two-norm initial, final = 0.164659 8.90187e-11 Force max component initial, final = 0.127943 6.11821e-11 Final line search alpha, max atom move = 1 6.11821e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4227 | 0.4227 | 0.4227 | 0.0 | 87.78 Neigh | 0.0052238 | 0.0052238 | 0.0052238 | 0.0 | 1.08 Comm | 0.012986 | 0.012986 | 0.012986 | 0.0 | 2.70 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.10 Other | | 0.04007 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 195740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195740 -389.38766 -389.38766 -50.283253 -99.42155 32.308515 -83.736723 -389.38766 0 195800 -389.38794 -389.38794 0.90035731 1.2100119 0.98292345 0.5081366 -389.38794 0 195900 -389.38795 -389.38795 -0.16522043 0.00096402993 -0.26923024 -0.22739509 -389.38795 0 196000 -389.38795 -389.38795 -0.011919151 -0.0097157689 -0.0071989343 -0.018842749 -389.38795 0 196100 -389.38795 -389.38795 -0.00019681199 0.018310071 -0.018346701 -0.00055380559 -389.38795 0 196121 -389.38795 -389.38795 -2.7532636e-05 -0.0043681878 -0.0044321937 0.0087177836 -389.38795 0 Loop time of 0.386309 on 1 procs for 381 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 = -389.387656006 -389.387946278 -389.387946278 Force two-norm initial, final = 0.170039 1.37112e-05 Force max component initial, final = 0.11991 1.05142e-05 Final line search alpha, max atom move = 1 1.05142e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33508 | 0.33508 | 0.33508 | 0.0 | 86.74 Neigh | 0.0071599 | 0.0071599 | 0.0071599 | 0.0 | 1.85 Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 2.73 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.09 Other | | 0.03304 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 196121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196121 -389.40589 -389.40589 -44.744602 -81.128076 33.147612 -86.25334 -389.40589 0 196200 -389.40607 -389.40607 -0.56522252 2.1623767 -2.7798456 -1.0781987 -389.40607 0 196300 -389.40607 -389.40607 0.40944571 0.96559509 0.29507442 -0.032332369 -389.40607 0 196400 -389.40607 -389.40607 -0.021032431 0.34525851 -0.067921063 -0.34043474 -389.40607 0 196500 -389.40607 -389.40607 -0.0032686958 0.0033905327 -0.0053400512 -0.0078565688 -389.40607 0 196600 -389.40607 -389.40607 0.00031382556 0.0087104228 0.001089476 -0.0088584221 -389.40607 0 196700 -389.40607 -389.40607 5.1115498e-05 -0.00032524987 0.00071873613 -0.00024013977 -389.40607 0 196800 -389.40607 -389.40607 4.6142103e-05 0.0014947381 -0.00029858324 -0.0010577285 -389.40607 0 196900 -389.40607 -389.40607 3.0604037e-07 3.704438e-06 2.9375555e-06 -5.7238724e-06 -389.40607 0 196969 -389.40607 -389.40607 6.0612181e-09 -3.8972753e-08 2.9976448e-08 2.7179959e-08 -389.40607 0 Loop time of 0.808635 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 = -389.405892583 -389.406068578 -389.406068578 Force two-norm initial, final = 0.153193 7.03286e-11 Force max component initial, final = 0.104019 4.70002e-11 Final line search alpha, max atom move = 1 4.70002e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70737 | 0.70737 | 0.70737 | 0.0 | 87.48 Neigh | 0.010792 | 0.010792 | 0.010792 | 0.0 | 1.33 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 2.72 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Other | | 0.06745 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 196969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196969 -389.41458 -389.41458 -28.440958 -54.853985 38.543595 -69.012482 -389.41458 0 197000 -389.41463 -389.41463 1.4658776 0.6189989 1.7178112 2.0608226 -389.41463 0 197100 -389.41464 -389.41464 0.088040807 0.32938683 0.36532474 -0.43058915 -389.41464 0 197200 -389.41464 -389.41464 0.018323926 0.012606613 0.11306516 -0.070699992 -389.41464 0 197300 -389.41464 -389.41464 0.059341456 0.0059241414 0.080932791 0.091167435 -389.41464 0 197400 -389.41464 -389.41464 0.00014485254 -0.00024218333 0.0013215582 -0.00064481724 -389.41464 0 197500 -389.41464 -389.41464 1.0788454e-05 -7.7809714e-05 0.00025772179 -0.00014754671 -389.41464 0 197600 -389.41464 -389.41464 1.6038247e-07 -5.2882823e-07 2.5994912e-06 -1.5895155e-06 -389.41464 0 197700 -389.41464 -389.41464 1.20018e-08 7.1764044e-08 -3.1815468e-07 2.8239603e-07 -389.41464 0 197800 -389.41464 -389.41464 -1.4671509e-09 -4.1430202e-09 -2.4035156e-09 2.1450831e-09 -389.41464 0 197883 -389.41464 -389.41464 -1.3218819e-09 -1.7748803e-09 -1.339447e-09 -8.5131848e-10 -389.41464 0 Loop time of 0.904656 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414581579 -389.41463686 -389.41463686 Force two-norm initial, final = 0.117242 3.30756e-12 Force max component initial, final = 0.0832201 2.14029e-12 Final line search alpha, max atom move = 1 2.14029e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78926 | 0.78926 | 0.78926 | 0.0 | 87.24 Neigh | 0.013057 | 0.013057 | 0.013057 | 0.0 | 1.44 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 2.71 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.10 Other | | 0.07678 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 197883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197883 -389.41008 -389.41008 -3.5181832 -27.203118 49.168816 -32.520247 -389.41008 0 197900 -389.41009 -389.41009 1.3731317 1.3878047 1.4232173 1.308373 -389.41009 0 198000 -389.41009 -389.41009 -0.20618479 0.32094558 -0.35054769 -0.58895226 -389.41009 0 198100 -389.41009 -389.41009 -0.20647071 -0.49898643 -0.039693936 -0.08073176 -389.41009 0 198200 -389.41009 -389.41009 -0.21346786 -0.097429787 0.086595619 -0.6295694 -389.41009 0 198300 -389.41009 -389.41009 0.035490884 0.037570431 0.03847467 0.030427551 -389.41009 0 198400 -389.41009 -389.41009 -0.0091143585 -0.0090866305 -0.0053911015 -0.012865344 -389.41009 0 198500 -389.41009 -389.41009 -1.7896784e-05 -0.0001920902 -0.0016447401 0.00178314 -389.41009 0 198600 -389.41009 -389.41009 -0.00041522417 -0.00036945951 -0.00046186041 -0.0004143526 -389.41009 0 198700 -389.41009 -389.41009 -1.0582574e-06 -4.103336e-07 -1.5415604e-06 -1.2228781e-06 -389.41009 0 198792 -389.41009 -389.41009 -6.5508271e-09 -6.9709911e-09 -6.3839353e-09 -6.2975547e-09 -389.41009 0 Loop time of 0.859352 on 1 procs for 909 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 = -389.410076047 -389.410094515 -389.410094515 Force two-norm initial, final = 0.0795067 1.80161e-11 Force max component initial, final = 0.0592882 8.40601e-12 Final line search alpha, max atom move = 1 8.40601e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76058 | 0.76058 | 0.76058 | 0.0 | 88.51 Neigh | 0.0025771 | 0.0025771 | 0.0025771 | 0.0 | 0.30 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 2.65 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07239 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 198792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198792 -389.38972 -389.38972 26.781942 -5.6843092 64.564845 21.465292 -389.38972 0 198800 -389.38987 -389.38987 18.332049 27.134598 11.867615 15.993933 -389.38987 0 198900 -389.38989 -389.38989 0.34586493 0.80901828 0.30728722 -0.07871072 -389.38989 0 199000 -389.38989 -389.38989 0.0012302179 0.0011887479 -0.00096691004 0.0034688157 -389.38989 0 199100 -389.38989 -389.38989 -0.0003657118 -0.00063579797 -0.00019621073 -0.00026512669 -389.38989 0 199200 -389.38989 -389.38989 1.1582239e-06 -3.7637774e-06 4.6238206e-06 2.6146285e-06 -389.38989 0 199300 -389.38989 -389.38989 6.8755462e-09 8.520386e-09 8.0407419e-09 4.0655107e-09 -389.38989 0 Loop time of 0.498091 on 1 procs for 508 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 = -389.389716714 -389.389888674 -389.389888674 Force two-norm initial, final = 0.094532 2.28986e-11 Force max component initial, final = 0.0778525 1.0275e-11 Final line search alpha, max atom move = 1 1.0275e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43926 | 0.43926 | 0.43926 | 0.0 | 88.19 Neigh | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.47 Comm | 0.013329 | 0.013329 | 0.013329 | 0.0 | 2.68 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.10 Other | | 0.04253 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 199300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199300 -389.35241 -389.35241 62.051706 10.140041 83.640744 92.374333 -389.35241 0 199400 -389.35304 -389.35304 -0.040703431 -0.49032978 0.10364564 0.26457385 -389.35304 0 199500 -389.35304 -389.35304 -0.43053682 -0.30458028 -0.60650923 -0.38052094 -389.35304 0 199600 -389.35304 -389.35304 -0.49884066 -0.4418588 -0.73339323 -0.32126996 -389.35304 0 199700 -389.35304 -389.35304 -0.0054605503 0.065410371 -0.084122062 0.0023300397 -389.35304 0 199800 -389.35304 -389.35304 -0.0010945516 -0.0012647047 -0.0011479856 -0.00087096466 -389.35304 0 199865 -389.35304 -389.35304 9.6700195e-05 -0.00024323125 0.00036194227 0.00017138957 -389.35304 0 Loop time of 0.55326 on 1 procs for 565 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 = -389.352405357 -389.353039153 -389.353039153 Force two-norm initial, final = 0.172206 7.16518e-07 Force max component initial, final = 0.111391 4.36457e-07 Final line search alpha, max atom move = 1 4.36457e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47834 | 0.47834 | 0.47834 | 0.0 | 86.46 Neigh | 0.012902 | 0.012902 | 0.012902 | 0.0 | 2.33 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 2.79 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.04595 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 199865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199865 -389.29914 -389.29914 106.63286 33.556191 104.92335 181.41905 -389.29914 0 199900 -389.30062 -389.30062 9.9182474 10.69017 10.361028 8.7035449 -389.30062 0 200000 -389.30068 -389.30068 -0.24391465 0.13119162 -0.72503138 -0.1379042 -389.30068 0 200100 -389.30068 -389.30068 0.067577419 0.070183431 0.068643929 0.063904898 -389.30068 0 200200 -389.30068 -389.30068 0.00023834306 -0.004386165 0.001277387 0.0038238071 -389.30068 0 200300 -389.30068 -389.30068 -2.0490368e-07 -1.5173278e-06 1.4973884e-06 -5.9477169e-07 -389.30068 0 200400 -389.30068 -389.30068 -8.9094858e-08 -1.0420451e-07 -6.5522304e-08 -9.7557763e-08 -389.30068 0 200500 -389.30068 -389.30068 -1.7813688e-08 -2.7881433e-08 -1.6431468e-08 -9.1281629e-09 -389.30068 0 200522 -389.30068 -389.30068 -5.2462794e-09 7.0018363e-10 -5.9214808e-09 -1.0517541e-08 -389.30068 0 Loop time of 0.655368 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299136819 -389.300684641 -389.300684641 Force two-norm initial, final = 0.283657 2.99805e-11 Force max component initial, final = 0.218794 1.26844e-11 Final line search alpha, max atom move = 1 1.26844e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56305 | 0.56305 | 0.56305 | 0.0 | 85.91 Neigh | 0.018768 | 0.018768 | 0.018768 | 0.0 | 2.86 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 2.80 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.10 Other | | 0.05441 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 200522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200522 -389.2335 -389.2335 161.48946 74.408867 126.16384 283.89567 -389.2335 0 200600 -389.23649 -389.23649 -1.1879031 0.92282119 -2.9897546 -1.4967759 -389.23649 0 200700 -389.23654 -389.23654 0.27009456 -0.040570121 -0.46405118 1.314905 -389.23654 0 200800 -389.23654 -389.23654 0.042045 0.22214945 0.17901479 -0.27502924 -389.23654 0 200900 -389.23654 -389.23654 0.018162787 0.09853858 -0.018407654 -0.025642565 -389.23654 0 201000 -389.23654 -389.23654 0.0034460371 0.0071067165 0.0033457211 -0.00011432647 -389.23654 0 201100 -389.23654 -389.23654 0.0006393566 -0.00053087637 0.0010229428 0.0014260033 -389.23654 0 201173 -389.23654 -389.23654 -6.6797359e-05 -7.4150464e-05 -5.9265876e-05 -6.6975737e-05 -389.23654 0 Loop time of 0.68435 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233496014 -389.236540903 -389.236540903 Force two-norm initial, final = 0.417696 1.43105e-07 Force max component initial, final = 0.342458 8.9492e-08 Final line search alpha, max atom move = 1 8.9492e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57424 | 0.57424 | 0.57424 | 0.0 | 83.91 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 4.80 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 2.87 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.05681 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 201173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201173 -389.16194 -389.16194 221.42394 129.50231 144.21665 390.55287 -389.16194 0 201200 -389.1665 -389.1665 23.120777 24.252048 24.730639 20.379645 -389.1665 0 201300 -389.16707 -389.16707 -2.0200713 -4.9284441 -3.9198991 2.7881292 -389.16707 0 201400 -389.16708 -389.16708 1.3158309 0.83044184 1.772156 1.344895 -389.16708 0 201500 -389.16708 -389.16708 0.17440336 0.15170084 0.15952022 0.21198902 -389.16708 0 201600 -389.16708 -389.16708 0.20538159 0.33745222 0.046793764 0.23189878 -389.16708 0 201700 -389.16708 -389.16708 0.33474859 0.058565851 0.59920521 0.34647472 -389.16708 0 201800 -389.16708 -389.16708 0.010127548 0.010272719 0.015910322 0.0041996043 -389.16708 0 201900 -389.16708 -389.16708 0.0013868776 0.0020168497 0.0015933331 0.00055045017 -389.16708 0 202000 -389.16708 -389.16708 -2.1478713e-06 0.00010212588 -6.9055396e-05 -3.9514098e-05 -389.16708 0 202100 -389.16708 -389.16708 7.3476968e-09 -1.5465019e-08 4.0653432e-08 -3.1453228e-09 -389.16708 0 202200 -389.16708 -389.16708 3.379474e-10 -2.2492759e-09 -9.1177626e-10 4.1748943e-09 -389.16708 0 202246 -389.16708 -389.16708 2.5861899e-09 5.5527081e-09 2.0647273e-09 1.411344e-10 -389.16708 0 Loop time of 1.09795 on 1 procs for 1073 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.1619411 -389.167077252 -389.167077252 Force two-norm initial, final = 0.561492 7.30402e-12 Force max component initial, final = 0.471283 6.70496e-12 Final line search alpha, max atom move = 1 6.70496e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93503 | 0.93503 | 0.93503 | 0.0 | 85.16 Neigh | 0.040149 | 0.040149 | 0.040149 | 0.0 | 3.66 Comm | 0.030921 | 0.030921 | 0.030921 | 0.0 | 2.82 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.10 Other | | 0.0905 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 89 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 : 202246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202246 -389.0933 -389.0933 279.62256 193.83214 155.49287 489.54267 -389.0933 0 202300 -389.1006 -389.1006 -3.9022934 -25.61165 10.739556 3.1652142 -389.1006 0 202400 -389.10088 -389.10088 3.822029 -0.84395419 7.4213923 4.8886488 -389.10088 0 202500 -389.10088 -389.10088 0.0018670939 -0.27189372 -0.20350713 0.48100213 -389.10088 0 202600 -389.10088 -389.10088 -0.19932005 -0.51541094 -0.065482557 -0.017066647 -389.10088 0 202700 -389.10088 -389.10088 -0.005660333 -0.022652885 -0.011019299 0.016691186 -389.10088 0 202800 -389.10088 -389.10088 -0.00022321636 -0.00096781693 2.6168708e-05 0.00027199916 -389.10088 0 202900 -389.10088 -389.10088 -0.00022540023 -0.00022080958 -0.00023460792 -0.00022078318 -389.10088 0 203000 -389.10088 -389.10088 1.0948485e-06 1.4573687e-05 -1.3316148e-05 2.027007e-06 -389.10088 0 203100 -389.10088 -389.10088 1.9171167e-09 2.0573988e-09 1.4813443e-08 -1.1119491e-08 -389.10088 0 203137 -389.10088 -389.10088 6.2095679e-09 1.1297041e-08 -7.3216577e-11 7.4048794e-09 -389.10088 0 Loop time of 0.882723 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093304739 -389.10088088 -389.10088088 Force two-norm initial, final = 0.699115 1.68521e-11 Force max component initial, final = 0.591038 1.36501e-11 Final line search alpha, max atom move = 1 1.36501e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76031 | 0.76031 | 0.76031 | 0.0 | 86.13 Neigh | 0.024353 | 0.024353 | 0.024353 | 0.0 | 2.76 Comm | 0.024198 | 0.024198 | 0.024198 | 0.0 | 2.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.07282 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 59 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 : 203137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203137 -389.03718 -389.03718 327.35123 259.34657 156.61299 566.09413 -389.03718 0 203200 -389.04653 -389.04653 -133.44993 -165.71435 -129.95142 -104.68403 -389.04653 0 203300 -389.04686 -389.04686 6.8760994 14.410423 9.9144887 -3.6966136 -389.04686 0 203400 -389.04687 -389.04687 -1.43273 -0.67789992 -1.85587 -1.7644201 -389.04687 0 203500 -389.04687 -389.04687 -4.7186421 -3.5769464 -4.8772269 -5.7017529 -389.04687 0 203600 -389.04687 -389.04687 0.0015786504 -0.011518643 0.059234479 -0.042979884 -389.04687 0 203700 -389.04687 -389.04687 -0.0012885536 -0.0016902849 -0.0011164963 -0.0010588795 -389.04687 0 203800 -389.04687 -389.04687 1.1422591e-07 5.3234247e-09 2.847523e-08 3.0887909e-07 -389.04687 0 203900 -389.04687 -389.04687 1.5723304e-07 2.6735613e-07 -6.6757851e-08 2.7110085e-07 -389.04687 0 203951 -389.04687 -389.04687 6.3854308e-10 -1.3760054e-08 7.4231377e-09 8.2525456e-09 -389.04687 0 Loop time of 0.859932 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 = -389.037180297 -389.046870785 -389.046870785 Force two-norm initial, final = 0.810467 2.38968e-11 Force max component initial, final = 0.68393 1.66386e-11 Final line search alpha, max atom move = 1 1.66386e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7076 | 0.7076 | 0.7076 | 0.0 | 82.29 Neigh | 0.056677 | 0.056677 | 0.056677 | 0.0 | 6.59 Comm | 0.025466 | 0.025466 | 0.025466 | 0.0 | 2.96 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.09 Other | | 0.06924 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 203951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203951 -389.00097 -389.00097 354.33176 313.3884 145.66802 603.93886 -389.00097 0 204000 -389.01083 -389.01083 -30.549132 -38.015499 -94.307007 40.675111 -389.01083 0 204100 -389.01138 -389.01138 -9.8583427 -7.7935865 -12.117516 -9.663926 -389.01138 0 204200 -389.01141 -389.01141 1.0760862 0.79275883 2.3741283 0.061371306 -389.01141 0 204300 -389.01141 -389.01141 0.52465209 0.86110029 0.735488 -0.022632033 -389.01141 0 204400 -389.01141 -389.01141 -0.70896799 -0.74665856 -0.61922355 -0.76102185 -389.01141 0 204500 -389.01141 -389.01141 0.0010844691 0.001788808 -0.0024741748 0.0039387741 -389.01141 0 204600 -389.01141 -389.01141 -0.00045096544 -0.00064703548 -0.00038004328 -0.00032581756 -389.01141 0 204638 -389.01141 -389.01141 9.8945823e-08 3.6435721e-06 3.8420077e-07 -3.7309354e-06 -389.01141 0 Loop time of 0.71547 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000968914 -389.011411805 -389.011411805 Force two-norm initial, final = 0.87214 2.72374e-08 Force max component initial, final = 0.730264 5.74289e-09 Final line search alpha, max atom move = 1 5.74289e-09 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59216 | 0.59216 | 0.59216 | 0.0 | 82.77 Neigh | 0.043839 | 0.043839 | 0.043839 | 0.0 | 6.13 Comm | 0.021071 | 0.021071 | 0.021071 | 0.0 | 2.95 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.09 Other | | 0.05758 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 204638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204638 -388.98652 -388.98652 352.64702 342.18757 123.9851 591.76839 -388.98652 0 204700 -388.99538 -388.99538 -10.471165 4.5876081 -45.554395 9.5532909 -388.99538 0 204800 -388.99572 -388.99572 8.3587244 21.839526 21.269115 -18.032467 -388.99572 0 204900 -388.99573 -388.99573 -1.4753526 -1.516857 0.20976361 -3.1189644 -388.99573 0 205000 -388.99573 -388.99573 0.081257121 -0.5886738 0.45720981 0.37523536 -388.99573 0 205100 -388.99573 -388.99573 -0.032383421 -0.053976466 0.022333383 -0.065507179 -388.99573 0 205200 -388.99573 -388.99573 -0.036285561 0.014268672 -0.083710774 -0.039414581 -388.99573 0 205214 -388.99573 -388.99573 -0.013139538 -0.011431523 -0.021615367 -0.0063717251 -388.99573 0 Loop time of 0.642046 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986519988 -388.995732677 -388.995732677 Force two-norm initial, final = 0.865906 6.40812e-05 Force max component initial, final = 0.7162 2.61877e-05 Final line search alpha, max atom move = 1 2.61877e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52031 | 0.52031 | 0.52031 | 0.0 | 81.04 Neigh | 0.050284 | 0.050284 | 0.050284 | 0.0 | 7.83 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 3.02 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05129 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 205214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205214 -388.9893 -388.9893 322.27614 338.71995 96.299398 531.80907 -388.9893 0 205300 -388.99569 -388.99569 -2.7039959 -13.503146 4.6347282 0.75643013 -388.99569 0 205400 -388.99594 -388.99594 -6.0579881 -4.9757452 -8.0210394 -5.1771797 -388.99594 0 205500 -388.99595 -388.99595 0.093501233 0.50957683 0.16595505 -0.39502819 -388.99595 0 205600 -388.99595 -388.99595 -0.0016931634 0.0071539623 -0.0020036934 -0.010229759 -388.99595 0 205700 -388.99595 -388.99595 -0.00027529458 -0.0011771019 0.0007019992 -0.00035078103 -388.99595 0 205800 -388.99595 -388.99595 -1.4384973e-06 -9.1234479e-07 -2.0492722e-06 -1.3538748e-06 -388.99595 0 205900 -388.99595 -388.99595 -3.2209187e-07 -7.2203196e-07 -1.4831183e-07 -9.5931816e-08 -388.99595 0 205994 -388.99595 -388.99595 -1.2481451e-08 -3.5985074e-09 -4.4058287e-09 -2.9440018e-08 -388.99595 0 Loop time of 0.806495 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 = -388.98930135 -388.995945227 -388.995945227 Force two-norm initial, final = 0.791573 3.68992e-11 Force max component initial, final = 0.644192 3.56616e-11 Final line search alpha, max atom move = 1 3.56616e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67575 | 0.67575 | 0.67575 | 0.0 | 83.79 Neigh | 0.039413 | 0.039413 | 0.039413 | 0.0 | 4.89 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 2.93 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.06681 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 205994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205994 -389.00165 -389.00165 270.19242 304.73855 67.685539 438.15316 -389.00165 0 206000 -389.00382 -389.00382 95.286079 131.69305 25.887528 128.27766 -389.00382 0 206100 -389.00562 -389.00562 -2.1333199 -7.4376027 -5.8651106 6.9027537 -389.00562 0 206200 -389.00564 -389.00564 -0.37659984 -1.0018803 0.70566883 -0.83358807 -389.00564 0 206300 -389.00565 -389.00565 -0.56574306 -0.28181073 -1.1602041 -0.25521434 -389.00565 0 206400 -389.00565 -389.00565 -0.51924813 -0.56425498 -0.51743792 -0.47605148 -389.00565 0 206500 -389.00565 -389.00565 -0.044605329 -0.025448433 -0.26163664 0.15326909 -389.00565 0 206600 -389.00565 -389.00565 -0.010815141 -0.056126614 0.013621364 0.010059828 -389.00565 0 206700 -389.00565 -389.00565 0.076863304 0.077291278 0.074737217 0.078561417 -389.00565 0 206800 -389.00565 -389.00565 1.2656038e-05 -0.00014503341 -0.00014745049 0.00033045201 -389.00565 0 206900 -389.00565 -389.00565 -1.9474502e-06 -1.4501899e-06 -1.5955905e-06 -2.7965704e-06 -389.00565 0 206941 -389.00565 -389.00565 -1.5243515e-07 -1.1155278e-07 -1.3246391e-07 -2.1328876e-07 -389.00565 0 Loop time of 0.963406 on 1 procs for 947 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00165359 -389.005646152 -389.005646152 Force two-norm initial, final = 0.665573 3.75816e-10 Force max component initial, final = 0.531132 2.58553e-10 Final line search alpha, max atom move = 1 2.58553e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82304 | 0.82304 | 0.82304 | 0.0 | 85.43 Neigh | 0.032523 | 0.032523 | 0.032523 | 0.0 | 3.38 Comm | 0.027148 | 0.027148 | 0.027148 | 0.0 | 2.82 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.10 Other | | 0.0796 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 71 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 : 206941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206941 -389.01654 -389.01654 204.39878 246.74535 40.737579 325.71341 -389.01654 0 207000 -389.01842 -389.01842 -2.2829927 -7.3927278 6.3025366 -5.758787 -389.01842 0 207100 -389.01853 -389.01853 -0.75015218 -0.47854795 -0.98274942 -0.78915915 -389.01853 0 207200 -389.01853 -389.01853 -0.71095428 0.12483334 -1.255388 -1.0023082 -389.01853 0 207300 -389.01853 -389.01853 0.3229532 0.32436058 0.34155614 0.30294287 -389.01853 0 207400 -389.01853 -389.01853 -0.068136328 -0.11589523 -0.064012233 -0.024501522 -389.01853 0 207500 -389.01853 -389.01853 0.00013477489 0.00016177533 0.00013328478 0.00010926457 -389.01853 0 207600 -389.01853 -389.01853 -1.3129252e-05 -1.6543707e-06 -1.5253652e-05 -2.2479732e-05 -389.01853 0 207700 -389.01853 -389.01853 7.3150191e-09 7.3915406e-08 -9.555688e-09 -4.2414661e-08 -389.01853 0 207720 -389.01853 -389.01853 9.2027441e-08 9.3248338e-08 6.7084793e-08 1.1574919e-07 -389.01853 0 Loop time of 0.771148 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 = -389.016539325 -389.018532137 -389.018532137 Force two-norm initial, final = 0.50696 2.04623e-10 Force max component initial, final = 0.395051 1.40392e-10 Final line search alpha, max atom move = 1 1.40392e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65503 | 0.65503 | 0.65503 | 0.0 | 84.94 Neigh | 0.029914 | 0.029914 | 0.029914 | 0.0 | 3.88 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 2.85 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.10 Other | | 0.06329 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 65 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 : 207720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207720 -389.02894 -389.02894 133.13376 174.12612 16.426737 208.84844 -389.02894 0 207800 -389.02969 -389.02969 -5.5441046 -7.9906845 -0.20672 -8.4349094 -389.02969 0 207900 -389.0297 -389.0297 -2.0782892 -0.34096648 -2.6216109 -3.2722902 -389.0297 0 208000 -389.0297 -389.0297 -1.8981259 -0.61297041 -3.5855567 -1.4958505 -389.0297 0 208100 -389.02971 -389.02971 0.11904687 0.1268396 -0.062158689 0.2924597 -389.02971 0 208200 -389.02971 -389.02971 0.0020634952 0.0028356969 0.0018918307 0.0014629579 -389.02971 0 208300 -389.02971 -389.02971 0.00020340651 0.00024125676 0.00017742968 0.00019153309 -389.02971 0 208400 -389.02971 -389.02971 2.0530378e-07 -1.8214814e-06 8.0224274e-07 1.63515e-06 -389.02971 0 208488 -389.02971 -389.02971 -1.2944906e-07 -6.83175e-08 -2.4744702e-07 -7.2582669e-08 -389.02971 0 Loop time of 0.789213 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028940694 -389.029706538 -389.029706538 Force two-norm initial, final = 0.335745 3.25969e-10 Force max component initial, final = 0.253405 3.00345e-10 Final line search alpha, max atom move = 1 3.00345e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67245 | 0.67245 | 0.67245 | 0.0 | 85.20 Neigh | 0.027101 | 0.027101 | 0.027101 | 0.0 | 3.43 Comm | 0.022284 | 0.022284 | 0.022284 | 0.0 | 2.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.06647 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 56 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 : 208488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208488 -389.03584 -389.03584 61.557773 95.205713 -5.1568558 94.624462 -389.03584 0 208500 -389.03595 -389.03595 -7.5588651 -7.2007143 -14.60557 -0.87031092 -389.03595 0 208600 -389.03599 -389.03599 -2.4535887 -3.9606954 -0.51679107 -2.8832796 -389.03599 0 208700 -389.03599 -389.03599 -0.87929541 -0.73395144 -1.369168 -0.5347668 -389.03599 0 208800 -389.03599 -389.03599 -1.2892707 -2.2021036 -1.4879767 -0.1777319 -389.03599 0 208900 -389.03599 -389.03599 0.056866885 0.027506494 0.069086357 0.074007805 -389.03599 0 209000 -389.03599 -389.03599 0.021128965 0.03985505 0.016675091 0.0068567561 -389.03599 0 209100 -389.03599 -389.03599 0.0023785887 -0.010810745 0.0055973649 0.012349146 -389.03599 0 209200 -389.03599 -389.03599 3.6341224e-07 0.00027558837 0.00027451887 -0.000549017 -389.03599 0 209300 -389.03599 -389.03599 4.3092575e-09 5.8425368e-08 1.3107953e-08 -5.8605548e-08 -389.03599 0 209400 -389.03599 -389.03599 -2.3216783e-09 -1.8816962e-09 -3.1036024e-09 -1.9797364e-09 -389.03599 0 209444 -389.03599 -389.03599 -1.66075e-09 -4.2037705e-09 -1.203356e-09 4.2487634e-10 -389.03599 0 Loop time of 0.941313 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035836179 -389.035990327 -389.035990327 Force two-norm initial, final = 0.165141 6.90023e-12 Force max component initial, final = 0.115544 5.10191e-12 Final line search alpha, max atom move = 1 5.10191e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81905 | 0.81905 | 0.81905 | 0.0 | 87.01 Neigh | 0.016087 | 0.016087 | 0.016087 | 0.0 | 1.71 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 2.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.10 Other | | 0.07918 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 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 : 209444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209444 -389.03583 -389.03583 -7.6547378 15.665074 -24.89185 -13.737437 -389.03583 0 209500 -389.03584 -389.03584 -0.087304481 -0.068516507 -0.30000383 0.1066069 -389.03584 0 209600 -389.03584 -389.03584 -0.006105843 0.0025506032 -0.0005581923 -0.02030994 -389.03584 0 209700 -389.03584 -389.03584 -0.0062759536 -0.0076522353 -0.004360097 -0.0068155284 -389.03584 0 209707 -389.03584 -389.03584 0.0030354027 -0.0065401483 -0.00093669513 0.016583052 -389.03584 0 Loop time of 0.261596 on 1 procs for 263 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 = -389.035831611 -389.035835887 -389.035835887 Force two-norm initial, final = 0.0396109 2.34686e-05 Force max component initial, final = 0.0302126 2.01278e-05 Final line search alpha, max atom move = 1 2.01278e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23054 | 0.23054 | 0.23054 | 0.0 | 88.13 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.30 Comm | 0.0072365 | 0.0072365 | 0.0072365 | 0.0 | 2.77 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.10 Other | | 0.02268 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 167.172 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209707 -389.02899 -389.02899 -75.845732 -63.640641 -44.426574 -119.46998 -389.02899 0 209800 -389.02924 -389.02924 -4.1528741 -8.6407038 -1.6763941 -2.1415245 -389.02924 0 209900 -389.02924 -389.02924 -0.31297831 -0.35827106 -0.35859664 -0.22206725 -389.02924 0 210000 -389.02924 -389.02924 -0.0010615016 0.0061671864 0.017030108 -0.026381799 -389.02924 0 210100 -389.02924 -389.02924 -2.2844231e-05 0.00029348643 -0.00035741154 -4.6075902e-06 -389.02924 0 210200 -389.02924 -389.02924 -2.1050376e-07 -4.6657031e-07 2.0126473e-07 -3.6620569e-07 -389.02924 0 210300 -389.02924 -389.02924 -8.2463215e-09 -1.5550949e-08 9.2288216e-09 -1.8416837e-08 -389.02924 0 210373 -389.02924 -389.02924 1.6105845e-09 -8.1441811e-13 3.1229343e-09 1.7096337e-09 -389.02924 0 Loop time of 0.654872 on 1 procs for 666 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028994 -389.029244872 -389.029244872 Force two-norm initial, final = 0.176177 5.97289e-12 Force max component initial, final = 0.145005 3.78989e-12 Final line search alpha, max atom move = 1 3.78989e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56999 | 0.56999 | 0.56999 | 0.0 | 87.04 Neigh | 0.010098 | 0.010098 | 0.010098 | 0.0 | 1.54 Comm | 0.018084 | 0.018084 | 0.018084 | 0.0 | 2.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.10 Other | | 0.05592 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 210373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210373 -389.01683 -389.01683 -143.7362 -141.49047 -64.892028 -224.82612 -389.01683 0 210400 -389.01762 -389.01762 -3.1771764 -9.1775533 -0.98942041 0.63544465 -389.01762 0 210500 -389.01777 -389.01777 -0.50137566 -1.0336778 -0.26514382 -0.20530539 -389.01777 0 210600 -389.01777 -389.01777 0.00030327827 -0.22902177 0.024934552 0.20499705 -389.01777 0 210700 -389.01777 -389.01777 0.00054808883 -0.0011530795 0.014262083 -0.011464737 -389.01777 0 210800 -389.01777 -389.01777 2.3481304e-06 2.4224833e-06 9.4708648e-07 3.6748212e-06 -389.01777 0 210900 -389.01777 -389.01777 -6.4173074e-08 -6.2294235e-08 -5.91924e-08 -7.1032586e-08 -389.01777 0 211000 -389.01777 -389.01777 -5.3911178e-08 -3.6671669e-08 -7.1229928e-08 -5.3831935e-08 -389.01777 0 211072 -389.01777 -389.01777 -1.8395491e-09 -8.7388421e-09 5.1581151e-09 -1.9379204e-09 -389.01777 0 Loop time of 0.682928 on 1 procs for 699 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 = -389.016827629 -389.017770468 -389.017770468 Force two-norm initial, final = 0.33794 1.52121e-11 Force max component initial, final = 0.272844 1.06031e-11 Final line search alpha, max atom move = 1 1.06031e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58605 | 0.58605 | 0.58605 | 0.0 | 85.81 Neigh | 0.019476 | 0.019476 | 0.019476 | 0.0 | 2.85 Comm | 0.019306 | 0.019306 | 0.019306 | 0.0 | 2.83 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.05726 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 211072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211072 -389.00244 -389.00244 -210.79205 -214.11203 -86.59615 -331.66798 -389.00244 0 211100 -389.00441 -389.00441 7.4543639 11.45528 10.074447 0.83336515 -389.00441 0 211200 -389.00465 -389.00465 2.2878897 -6.2244301 10.450871 2.6372279 -389.00465 0 211300 -389.00467 -389.00467 -0.067691003 -0.45589495 -0.011433719 0.26425566 -389.00467 0 211400 -389.00467 -389.00467 0.61061518 0.61281239 0.70285812 0.51617502 -389.00467 0 211500 -389.00467 -389.00467 -0.013564398 0.0046293628 -0.019274937 -0.02604762 -389.00467 0 211600 -389.00467 -389.00467 -0.00033418952 -0.00066979715 0.00066520749 -0.00099797889 -389.00467 0 211700 -389.00467 -389.00467 -0.0009539359 -0.00065878555 -0.0011547896 -0.0010482325 -389.00467 0 211800 -389.00467 -389.00467 -1.3870138e-07 2.2030904e-05 1.8857705e-05 -4.1304714e-05 -389.00467 0 211900 -389.00467 -389.00467 7.8004635e-10 8.7901641e-09 4.2444739e-11 -6.4924698e-09 -389.00467 0 211997 -389.00467 -389.00467 6.5201685e-09 2.9737613e-08 -1.0890064e-08 7.1295733e-10 -389.00467 0 Loop time of 0.924233 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002436023 -389.004668154 -389.004668154 Force two-norm initial, final = 0.499538 3.88623e-11 Force max component initial, final = 0.402397 3.60678e-11 Final line search alpha, max atom move = 1 3.60678e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78383 | 0.78383 | 0.78383 | 0.0 | 84.81 Neigh | 0.033632 | 0.033632 | 0.033632 | 0.0 | 3.64 Comm | 0.027504 | 0.027504 | 0.027504 | 0.0 | 2.98 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.10 Other | | 0.07814 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 76 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 : 211997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211997 -388.99083 -388.99083 -276.8968 -277.92805 -110.32802 -442.43432 -388.99083 0 212000 -388.99106 -388.99106 263.88306 283.65126 131.83573 376.16219 -388.99106 0 212100 -388.99512 -388.99512 1.5616768 1.3758827 2.8699899 0.43915779 -388.99512 0 212200 -388.9952 -388.9952 -1.5229375 -3.5227458 -1.9046654 0.85859875 -388.9952 0 212300 -388.9952 -388.9952 -0.51767598 0.14042403 -1.5381481 -0.15530387 -388.9952 0 212400 -388.9952 -388.9952 -0.44424971 -0.22859983 0.15703107 -1.2611804 -388.9952 0 212500 -388.99521 -388.99521 -0.00052751392 -0.0007680509 0.0020393605 -0.0028538513 -388.99521 0 212575 -388.99521 -388.99521 1.0235323e-05 -5.1302768e-05 -0.00015905898 0.00024106772 -388.99521 0 Loop time of 0.606739 on 1 procs for 578 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 = -388.990834768 -388.995205072 -388.995205072 Force two-norm initial, final = 0.660386 2.24533e-06 Force max component initial, final = 0.536558 5.48392e-07 Final line search alpha, max atom move = 1 5.48392e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48577 | 0.48577 | 0.48577 | 0.0 | 80.06 Neigh | 0.054079 | 0.054079 | 0.054079 | 0.0 | 8.91 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 3.09 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.0475 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 212575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212575 -388.98925 -388.98925 -340.72932 -328.81554 -136.67581 -556.69663 -388.98925 0 212600 -388.99548 -388.99548 -22.382305 -80.7499 -18.219314 31.8223 -388.99548 0 212700 -388.99672 -388.99672 1.3535575 -1.5148057 4.1769198 1.3985583 -388.99672 0 212800 -388.99678 -388.99678 3.1119686 4.789072 0.83362213 3.7132117 -388.99678 0 212900 -388.99678 -388.99678 0.01209143 -0.017633793 -0.33196717 0.38587525 -388.99678 0 213000 -388.99678 -388.99678 0.0014829401 0.0027603026 -0.00064892927 0.0023374471 -388.99678 0 213100 -388.99678 -388.99678 -0.0045868008 -0.008917425 -0.005424811 0.00058183352 -388.99678 0 213200 -388.99678 -388.99678 0.00011663363 0.00057991744 0.00081024372 -0.0010402603 -388.99678 0 213300 -388.99678 -388.99678 -1.5030892e-07 -2.8168523e-06 -1.5593027e-05 1.7958953e-05 -388.99678 0 213400 -388.99678 -388.99678 1.3776514e-08 1.0766755e-08 1.8466004e-08 1.2096784e-08 -388.99678 0 213500 -388.99678 -388.99678 1.1195513e-08 6.9306134e-09 1.9795552e-08 6.8603749e-09 -388.99678 0 213507 -388.99678 -388.99678 9.6203642e-11 6.9878904e-09 -1.8411342e-09 -4.8581453e-09 -388.99678 0 Loop time of 0.964909 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98924829 -388.996783599 -388.996783599 Force two-norm initial, final = 0.817893 1.40268e-11 Force max component initial, final = 0.674714 8.46334e-12 Final line search alpha, max atom move = 1 8.46334e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79645 | 0.79645 | 0.79645 | 0.0 | 82.54 Neigh | 0.061046 | 0.061046 | 0.061046 | 0.0 | 6.33 Comm | 0.028581 | 0.028581 | 0.028581 | 0.0 | 2.96 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.09 Other | | 0.07775 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 134 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 : 213507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213507 -389.00664 -389.00664 -394.16665 -357.78067 -162.58721 -662.13207 -389.00664 0 213600 -389.01749 -389.01749 24.817323 -88.993183 107.99377 55.451384 -389.01749 0 213700 -389.01778 -389.01778 1.9368485 1.986337 1.920145 1.9040634 -389.01778 0 213800 -389.01779 -389.01779 -2.352742 -3.7376475 -3.6336618 0.31308341 -389.01779 0 213900 -389.01779 -389.01779 0.040375659 0.097715909 -0.031083538 0.054494606 -389.01779 0 214000 -389.01779 -389.01779 0.00096759833 0.00091301318 0.0010279567 0.00096182514 -389.01779 0 214100 -389.01779 -389.01779 7.2268064e-05 4.9581109e-05 0.00010148494 6.5738145e-05 -389.01779 0 214158 -389.01779 -389.01779 1.5967354e-07 7.9056625e-07 2.1369698e-07 -5.252426e-07 -389.01779 0 Loop time of 0.678347 on 1 procs for 651 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006639635 -389.01778801 -389.01778801 Force two-norm initial, final = 0.954052 2.32049e-09 Force max component initial, final = 0.801833 9.56469e-10 Final line search alpha, max atom move = 1 9.56469e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55726 | 0.55726 | 0.55726 | 0.0 | 82.15 Neigh | 0.045949 | 0.045949 | 0.045949 | 0.0 | 6.77 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 2.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.10 Other | | 0.05428 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 98 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 : 214158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214158 -389.05055 -389.05055 -424.5317 -353.6986 -182.26168 -737.63481 -389.05055 0 214200 -389.06171 -389.06171 -45.897028 -54.040612 -73.358895 -10.291577 -389.06171 0 214300 -389.06333 -389.06333 -37.537172 -48.669124 -17.45784 -46.484552 -389.06333 0 214400 -389.06402 -389.06402 13.327698 -10.381912 8.0500261 42.314981 -389.06402 0 214500 -389.06406 -389.06406 1.310374 2.6709274 2.5002113 -1.2400166 -389.06406 0 214600 -389.06406 -389.06406 -0.1501817 -0.25095845 -0.037638336 -0.1619483 -389.06406 0 214700 -389.06406 -389.06406 -0.21480312 -0.16424145 -0.28417163 -0.19599629 -389.06406 0 214800 -389.06406 -389.06406 -0.20869518 -0.13779119 -0.31621687 -0.17207749 -389.06406 0 214900 -389.06406 -389.06406 0.00050480691 0.00078995584 6.7753415e-05 0.00065671148 -389.06406 0 215000 -389.06406 -389.06406 -1.0580754e-07 1.2068966e-06 -1.2030415e-06 -3.2127765e-07 -389.06406 0 215090 -389.06406 -389.06406 1.7372577e-08 1.6329762e-08 2.0833121e-08 1.4954848e-08 -389.06406 0 Loop time of 1.00532 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050550628 -389.064064617 -389.064064617 Force two-norm initial, final = 1.03992 3.92568e-11 Force max component initial, final = 0.892349 2.51729e-11 Final line search alpha, max atom move = 1 2.51729e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79406 | 0.79406 | 0.79406 | 0.0 | 78.99 Neigh | 0.10062 | 0.10062 | 0.10062 | 0.0 | 10.01 Comm | 0.031471 | 0.031471 | 0.031471 | 0.0 | 3.13 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.09 Other | | 0.07805 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 226 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 : 215090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215090 -389.1217 -389.1217 -421.76068 -314.01906 -189.19095 -762.07203 -389.1217 0 215100 -389.12977 -389.12977 472.34071 133.0914 395.33143 888.59929 -389.12977 0 215200 -389.13465 -389.13465 -4.3817989 29.295887 6.2512872 -48.692571 -389.13465 0 215300 -389.13487 -389.13487 3.8746794 0.34877091 1.447395 9.8278725 -389.13487 0 215400 -389.13488 -389.13488 2.7923323 -1.0476448 4.7065296 4.718112 -389.13488 0 215500 -389.13489 -389.13489 -0.024000916 -0.014257709 -0.07664798 0.018902941 -389.13489 0 215600 -389.13489 -389.13489 0.16702778 0.24725757 0.42888456 -0.1750588 -389.13489 0 215700 -389.13489 -389.13489 0.035817223 0.02649005 0.052226778 0.028734842 -389.13489 0 215800 -389.13489 -389.13489 0.0068613306 -0.11583502 0.012672525 0.12374648 -389.13489 0 215900 -389.13489 -389.13489 -0.060064833 -0.052753986 -0.031003294 -0.09643722 -389.13489 0 216000 -389.13489 -389.13489 -0.00027791768 0.0048380695 -0.0013919824 -0.0042798401 -389.13489 0 216100 -389.13489 -389.13489 4.0855525e-05 -0.00063111526 0.00013575548 0.00061792636 -389.13489 0 216200 -389.13489 -389.13489 1.6961496e-07 4.8297039e-06 -4.0005339e-06 -3.203251e-07 -389.13489 0 216300 -389.13489 -389.13489 6.6618594e-08 5.2336684e-08 9.0488156e-08 5.703094e-08 -389.13489 0 216332 -389.13489 -389.13489 -1.6662117e-10 3.0292849e-09 -6.3985117e-09 2.8693634e-09 -389.13489 0 Loop time of 1.27994 on 1 procs for 1242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121698907 -389.13488909 -389.13488909 Force two-norm initial, final = 1.05072 1.01938e-11 Force max component initial, final = 0.920897 7.72383e-12 Final line search alpha, max atom move = 1 7.72383e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 83.09 Neigh | 0.071517 | 0.071517 | 0.071517 | 0.0 | 5.59 Comm | 0.037884 | 0.037884 | 0.037884 | 0.0 | 2.96 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.09 Other | | 0.1056 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 160 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 : 216332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216332 -389.21188 -389.21188 -387.55445 -251.58286 -180.61906 -730.46144 -389.21188 0 216400 -389.22205 -389.22205 19.258214 6.399619 38.446513 12.928509 -389.22205 0 216500 -389.22257 -389.22257 1.3482665 0.95200596 1.1453568 1.9474367 -389.22257 0 216600 -389.22257 -389.22257 -0.59628057 -0.42779664 -0.90943923 -0.45160584 -389.22257 0 216700 -389.22257 -389.22257 -0.15125717 -1.9346944 1.7485953 -0.26767242 -389.22257 0 216800 -389.22257 -389.22257 -0.24600013 -0.44249344 -0.21095677 -0.084550169 -389.22257 0 216900 -389.22257 -389.22257 -0.1764416 -0.30118986 -0.11715582 -0.11097911 -389.22257 0 217000 -389.22257 -389.22257 -0.070742638 -0.1120968 -0.047713293 -0.052417821 -389.22257 0 217100 -389.22257 -389.22257 0.10697703 0.16889518 0.010175476 0.14186042 -389.22257 0 217200 -389.22257 -389.22257 0.086879258 0.081566788 0.05718954 0.12188145 -389.22257 0 217300 -389.22257 -389.22257 -0.00043365808 -0.031607062 0.02223298 0.0080731075 -389.22257 0 217400 -389.22257 -389.22257 -0.00020206668 0.0010890409 -0.013015488 0.011320248 -389.22257 0 217500 -389.22257 -389.22257 -4.4316922e-06 0.00021281767 6.9479028e-05 -0.00029559177 -389.22257 0 217600 -389.22257 -389.22257 -1.7559899e-06 -1.7021572e-06 -1.857964e-06 -1.7078483e-06 -389.22257 0 217700 -389.22257 -389.22257 8.6526538e-09 3.5449894e-08 -5.2398557e-08 4.2906624e-08 -389.22257 0 217718 -389.22257 -389.22257 7.4030622e-09 5.3325037e-09 1.034575e-08 6.5309334e-09 -389.22257 0 Loop time of 1.37797 on 1 procs for 1386 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211884104 -389.222573749 -389.222573749 Force two-norm initial, final = 0.986648 1.88652e-11 Force max component initial, final = 0.881797 1.24785e-11 Final line search alpha, max atom move = 1 1.24785e-11 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1706 | 1.1706 | 1.1706 | 0.0 | 84.95 Neigh | 0.050894 | 0.050894 | 0.050894 | 0.0 | 3.69 Comm | 0.039765 | 0.039765 | 0.039765 | 0.0 | 2.89 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.10 Other | | 0.1151 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 217718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217718 -389.30838 -389.30838 -333.97523 -186.72845 -159.19705 -656.00021 -389.30838 0 217800 -389.31568 -389.31568 -1.4145438 0.27578523 -5.098739 0.57932235 -389.31568 0 217900 -389.31591 -389.31591 -1.1711995 -3.2258355 -0.18979082 -0.097972132 -389.31591 0 218000 -389.31591 -389.31591 -0.889707 -1.4500396 -0.88498678 -0.33409464 -389.31591 0 218100 -389.31591 -389.31591 0.17724049 0.18136694 0.19381475 0.15653976 -389.31591 0 218171 -389.31591 -389.31591 -0.011554006 -0.025643853 0.023480454 -0.03249862 -389.31591 0 Loop time of 0.495515 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308380325 -389.315912473 -389.315912473 Force two-norm initial, final = 0.870959 7.57967e-05 Force max component initial, final = 0.791241 3.92069e-05 Final line search alpha, max atom move = 1 3.92069e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4032 | 0.4032 | 0.4032 | 0.0 | 81.37 Neigh | 0.036072 | 0.036072 | 0.036072 | 0.0 | 7.28 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 3.07 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.04048 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 218171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218171 -389.39917 -389.39917 -274.26994 -135.63976 -129.94303 -557.22704 -389.39917 0 218200 -389.4032 -389.4032 99.63271 142.63718 165.79869 -9.5377312 -389.4032 0 218300 -389.4039 -389.4039 2.978321 3.4213744 2.459323 3.0542656 -389.4039 0 218400 -389.40392 -389.40392 0.13787952 -0.072311316 0.564281 -0.078331107 -389.40392 0 218500 -389.40393 -389.40393 -0.058110539 -0.44750087 0.3307217 -0.057552446 -389.40393 0 218600 -389.40393 -389.40393 1.5262431 1.7772739 1.1341358 1.6673196 -389.40393 0 218700 -389.40393 -389.40393 -0.0035536929 -0.0042884288 -0.0010756886 -0.0052969613 -389.40393 0 218800 -389.40393 -389.40393 1.7810708e-06 8.6586872e-06 -1.8928518e-05 1.5613043e-05 -389.40393 0 218900 -389.40393 -389.40393 -2.4962771e-06 -2.4510458e-06 -2.5235946e-06 -2.5141909e-06 -389.40393 0 218937 -389.40393 -389.40393 3.3794272e-07 1.9220594e-07 -4.9777227e-07 1.3193945e-06 -389.40393 0 Loop time of 0.77935 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399172878 -389.403925898 -389.403925898 Force two-norm initial, final = 0.730298 1.72464e-09 Force max component initial, final = 0.671669 1.5907e-09 Final line search alpha, max atom move = 1 1.5907e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63649 | 0.63649 | 0.63649 | 0.0 | 81.67 Neigh | 0.055621 | 0.055621 | 0.055621 | 0.0 | 7.14 Comm | 0.023588 | 0.023588 | 0.023588 | 0.0 | 3.03 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.10 Other | | 0.06271 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218937 -389.47533 -389.47533 -217.07396 -105.7295 -97.45659 -448.03581 -389.47533 0 219000 -389.47786 -389.47786 -9.98564 7.3420497 -11.599535 -25.699434 -389.47786 0 219100 -389.47801 -389.47801 2.0985355 -1.6373284 3.6929846 4.2399503 -389.47801 0 219200 -389.47801 -389.47801 1.4554112 1.4527543 2.8976832 0.015796077 -389.47801 0 219300 -389.47802 -389.47802 -0.067088626 -0.15271712 -0.34896943 0.30042068 -389.47802 0 219400 -389.47802 -389.47802 -0.013587885 0.12682259 -0.012875331 -0.15471092 -389.47802 0 219500 -389.47802 -389.47802 0.0016750234 0.015026063 -0.010123027 0.0001220347 -389.47802 0 219600 -389.47802 -389.47802 -2.3057966e-05 -0.0021154804 0.0018932104 0.00015309611 -389.47802 0 219700 -389.47802 -389.47802 4.9520447e-05 5.0139756e-05 5.0457176e-05 4.7964408e-05 -389.47802 0 219800 -389.47802 -389.47802 1.1620268e-08 5.0104059e-09 1.4967832e-08 1.4882567e-08 -389.47802 0 219814 -389.47802 -389.47802 5.7806657e-10 9.0820038e-10 1.7453379e-09 -9.1933855e-10 -389.47802 0 Loop time of 0.91266 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 = -389.475333978 -389.478018428 -389.478018428 Force two-norm initial, final = 0.582752 4.96806e-12 Force max component initial, final = 0.539794 2.10199e-12 Final line search alpha, max atom move = 1 2.10199e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75717 | 0.75717 | 0.75717 | 0.0 | 82.96 Neigh | 0.050605 | 0.050605 | 0.050605 | 0.0 | 5.54 Comm | 0.027354 | 0.027354 | 0.027354 | 0.0 | 3.00 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.10 Other | | 0.07643 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 219814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219814 -389.5313 -389.5313 -162.12448 -90.119638 -64.62604 -331.62775 -389.5313 0 219900 -389.53255 -389.53255 -7.9260824 -5.9490506 -17.350629 -0.47856718 -389.53255 0 220000 -389.53257 -389.53257 -2.0036156 -0.83575163 -2.9998343 -2.1752609 -389.53257 0 220100 -389.53258 -389.53258 -2.3223424 -2.2898091 -1.6857458 -2.9914722 -389.53258 0 220200 -389.53258 -389.53258 0.14938304 0.98857898 0.31306481 -0.85349468 -389.53258 0 220300 -389.53258 -389.53258 0.30206993 0.4309648 0.29396417 0.18128081 -389.53258 0 220400 -389.53258 -389.53258 0.025765869 -0.02402636 0.1150044 -0.013680428 -389.53258 0 220500 -389.53258 -389.53258 0.10052359 0.1181131 0.055908827 0.12754884 -389.53258 0 220600 -389.53258 -389.53258 0.0061661443 0.0056175886 0.013068017 -0.00018717314 -389.53258 0 220700 -389.53258 -389.53258 0.00096468908 0.0010302206 0.00091543544 0.00094841122 -389.53258 0 220800 -389.53258 -389.53258 1.4883764e-06 1.4026201e-06 1.7412834e-06 1.3212258e-06 -389.53258 0 220895 -389.53258 -389.53258 2.3792462e-09 -1.155343e-08 -1.2617268e-10 1.8817342e-08 -389.53258 0 Loop time of 1.07814 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531301382 -389.53258331 -389.53258331 Force two-norm initial, final = 0.431314 6.20029e-11 Force max component initial, final = 0.399407 2.26662e-11 Final line search alpha, max atom move = 1 2.26662e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90822 | 0.90822 | 0.90822 | 0.0 | 84.24 Neigh | 0.048202 | 0.048202 | 0.048202 | 0.0 | 4.47 Comm | 0.031064 | 0.031064 | 0.031064 | 0.0 | 2.88 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.11 Other | | 0.08933 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 103 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 : 220895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220895 -389.5644 -389.5644 -105.36183 -72.566255 -33.261528 -210.25769 -389.5644 0 220900 -389.5646 -389.5646 23.029303 -12.428352 -98.806979 180.32324 -389.5646 0 221000 -389.56484 -389.56484 -0.73722544 1.4446306 -2.304283 -1.3520239 -389.56484 0 221100 -389.56484 -389.56484 0.44256055 0.52359832 0.41538586 0.38869747 -389.56484 0 221200 -389.56484 -389.56484 -0.031553212 0.093681894 0.086662262 -0.27500379 -389.56484 0 221300 -389.56484 -389.56484 0.087038201 0.17097764 0.044711411 0.045425554 -389.56484 0 221400 -389.56484 -389.56484 -0.005664204 -0.0068875993 -0.0053434332 -0.0047615794 -389.56484 0 221434 -389.56484 -389.56484 0.00093684752 0.0024711114 0.00012835548 0.00021107566 -389.56484 0 Loop time of 0.57499 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564398419 -389.564838299 -389.564838299 Force two-norm initial, final = 0.27586 3.00199e-06 Force max component initial, final = 0.25317 2.97494e-06 Final line search alpha, max atom move = 1 2.97494e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48342 | 0.48342 | 0.48342 | 0.0 | 84.07 Neigh | 0.025067 | 0.025067 | 0.025067 | 0.0 | 4.36 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 2.94 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.04893 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 55 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 : 221434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221434 -389.5745 -389.5745 -45.168909 -42.924539 -4.7830663 -87.799121 -389.5745 0 221500 -389.57456 -389.57456 4.9667184 9.6550976 0.47286428 4.7721932 -389.57456 0 221600 -389.57456 -389.57456 0.26320245 0.21701504 0.16015456 0.41243776 -389.57456 0 221700 -389.57456 -389.57456 -0.059449369 0.10083929 -0.11108043 -0.16810697 -389.57456 0 221800 -389.57456 -389.57456 -0.0049652813 -0.0053123787 -0.011150971 0.0015675053 -389.57456 0 221900 -389.57456 -389.57456 -0.0027680866 -0.0024937461 -0.0037934143 -0.0020170994 -389.57456 0 222000 -389.57456 -389.57456 6.7331107e-09 1.0032329e-09 -3.6964634e-07 3.8884244e-07 -389.57456 0 222016 -389.57456 -389.57456 -1.4722572e-06 4.7016198e-06 2.4576733e-06 -1.1576065e-05 -389.57456 0 Loop time of 0.573813 on 1 procs for 582 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 = -389.574502289 -389.57455825 -389.57455825 Force two-norm initial, final = 0.1188 1.54197e-08 Force max component initial, final = 0.105703 1.3937e-08 Final line search alpha, max atom move = 1 1.3937e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49696 | 0.49696 | 0.49696 | 0.0 | 86.61 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 1.93 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 2.79 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.04904 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 222016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222016 -389.56373 -389.56373 13.330491 -6.8765853 18.59991 28.268148 -389.56373 0 222100 -389.56376 -389.56376 -0.12409684 -0.80433158 0.49785401 -0.065812962 -389.56376 0 222200 -389.56376 -389.56376 -0.21301194 -0.22236676 -0.24390222 -0.17276685 -389.56376 0 222300 -389.56376 -389.56376 -0.024045497 -0.023269264 -0.036935666 -0.011931562 -389.56376 0 222324 -389.56376 -389.56376 -0.0078474594 -0.017228514 -0.013486824 0.0071729599 -389.56376 0 Loop time of 0.303456 on 1 procs for 308 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.563732959 -389.563762323 -389.563762323 Force two-norm initial, final = 0.0456886 2.80388e-05 Force max component initial, final = 0.0340303 2.07413e-05 Final line search alpha, max atom move = 1 2.07413e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26546 | 0.26546 | 0.26546 | 0.0 | 87.48 Neigh | 0.003525 | 0.003525 | 0.003525 | 0.0 | 1.16 Comm | 0.0082886 | 0.0082886 | 0.0082886 | 0.0 | 2.73 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.10 Other | | 0.02584 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 222324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222324 -389.52888 -389.52888 101.16793 41.927831 59.011932 202.56403 -389.52888 0 222400 -389.52932 -389.52932 4.4799511 4.9692836 2.9501604 5.5204092 -389.52932 0 222500 -389.52933 -389.52933 -0.76392009 -1.3742829 -1.2328859 0.31540859 -389.52933 0 222600 -389.52933 -389.52933 -0.99033279 -1.4588977 -1.4461246 -0.065976092 -389.52933 0 222700 -389.52933 -389.52933 0.036384014 0.070680035 0.017824415 0.020647592 -389.52933 0 222800 -389.52933 -389.52933 0.00025060709 0.0010041891 -0.00022806243 -2.430537e-05 -389.52933 0 222896 -389.52933 -389.52933 0.00012312526 -0.00056847944 0.00086035047 7.7504757e-05 -389.52933 0 Loop time of 0.611157 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.52887794 -389.529328167 -389.529328167 Force two-norm initial, final = 0.264951 1.25454e-06 Force max component initial, final = 0.243859 1.03591e-06 Final line search alpha, max atom move = 1 1.03591e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51183 | 0.51183 | 0.51183 | 0.0 | 83.75 Neigh | 0.029801 | 0.029801 | 0.029801 | 0.0 | 4.88 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.90 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.10 Other | | 0.05106 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 222896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222896 -389.49675 -389.49675 73.247168 38.525348 31.088052 150.1281 -389.49675 0 222900 -389.49684 -389.49684 -32.220247 -110.75043 -120.35634 134.44604 -389.49684 0 223000 -389.4971 -389.4971 1.0694697 0.80420004 1.380397 1.0238119 -389.4971 0 223100 -389.4971 -389.4971 0.076984025 0.085444916 0.10475936 0.040747804 -389.4971 0 223200 -389.4971 -389.4971 0.00061197037 -0.003860979 -0.0070429047 0.012739795 -389.4971 0 223300 -389.4971 -389.4971 9.8928734e-05 0.00013761558 9.7130134e-05 6.2040485e-05 -389.4971 0 223400 -389.4971 -389.4971 -2.1011565e-07 -3.7991467e-06 4.8668876e-06 -1.6980879e-06 -389.4971 0 223402 -389.4971 -389.4971 -4.2120163e-07 -3.3295109e-07 -5.418756e-07 -3.8877822e-07 -389.4971 0 Loop time of 0.524034 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496748652 -389.497103939 -389.497103939 Force two-norm initial, final = 0.198218 1.45276e-09 Force max component initial, final = 0.18076 6.52537e-10 Final line search alpha, max atom move = 1 6.52537e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4372 | 0.4372 | 0.4372 | 0.0 | 83.43 Neigh | 0.028003 | 0.028003 | 0.028003 | 0.0 | 5.34 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 2.95 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.04281 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 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 : 223402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223402 -389.45363 -389.45363 114.6476 71.340198 37.788742 234.81386 -389.45363 0 223500 -389.45437 -389.45437 0.16879663 -3.0846629 3.6007846 -0.009731835 -389.45437 0 223600 -389.45438 -389.45438 -0.81191089 -0.99007242 -1.018219 -0.4274413 -389.45438 0 223700 -389.45438 -389.45438 -0.22414103 -0.13218639 -0.13234006 -0.40789663 -389.45438 0 223800 -389.45438 -389.45438 -0.010027808 -0.031804271 0.0058775396 -0.0041566919 -389.45438 0 223900 -389.45438 -389.45438 0.0037472287 0.0059001813 0.0051368405 0.00020466438 -389.45438 0 224000 -389.45438 -389.45438 -8.8430741e-05 -9.7763131e-05 -9.8039611e-05 -6.948948e-05 -389.45438 0 224100 -389.45438 -389.45438 1.0553285e-05 1.7175294e-05 1.4529387e-05 -4.4825449e-08 -389.45438 0 224200 -389.45438 -389.45438 -8.7683113e-09 5.5849726e-08 -2.5912503e-08 -5.6242157e-08 -389.45438 0 224234 -389.45438 -389.45438 3.090157e-09 4.3069762e-09 3.9399833e-09 1.0235113e-09 -389.45438 0 Loop time of 0.842987 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453633037 -389.454380857 -389.454380857 Force two-norm initial, final = 0.308157 7.9509e-12 Force max component initial, final = 0.282756 5.18723e-12 Final line search alpha, max atom move = 1 5.18723e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72149 | 0.72149 | 0.72149 | 0.0 | 85.59 Neigh | 0.02567 | 0.02567 | 0.02567 | 0.0 | 3.05 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.80 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.10 Other | | 0.07117 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 224234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224234 -389.40561 -389.40561 145.57167 98.253489 39.495406 298.96611 -389.40561 0 224300 -389.40671 -389.40671 -6.9191827 -3.0932445 -5.2785157 -12.385788 -389.40671 0 224400 -389.40675 -389.40675 -0.17339862 -0.097990072 0.023299546 -0.44550534 -389.40675 0 224500 -389.40675 -389.40675 0.085958549 0.16898072 -0.090755626 0.17965056 -389.40675 0 224600 -389.40675 -389.40675 -0.0076813948 -0.24389971 0.081544353 0.13931117 -389.40675 0 224700 -389.40675 -389.40675 -3.368514e-05 -4.6585525e-05 0.00015074846 -0.00020521836 -389.40675 0 224800 -389.40675 -389.40675 -3.7141223e-06 -4.0367181e-05 7.23992e-05 -4.3174386e-05 -389.40675 0 224900 -389.40675 -389.40675 -5.2785466e-06 -4.1510005e-06 -6.2390021e-06 -5.4456373e-06 -389.40675 0 225000 -389.40675 -389.40675 -8.1785972e-09 3.1595241e-10 -1.718692e-07 1.4701745e-07 -389.40675 0 225100 -389.40675 -389.40675 -3.9824066e-08 -5.1808461e-08 -5.2229866e-08 -1.5433871e-08 -389.40675 0 225200 -389.40675 -389.40675 -1.5479679e-08 1.9253683e-08 -1.4661583e-08 -5.1031136e-08 -389.40675 0 225221 -389.40675 -389.40675 -5.6496593e-09 -4.8909797e-09 -4.7010015e-09 -7.3569968e-09 -389.40675 0 Loop time of 0.984652 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405614882 -389.406747896 -389.406747896 Force two-norm initial, final = 0.391581 1.38326e-11 Force max component initial, final = 0.360069 8.85961e-12 Final line search alpha, max atom move = 1 8.85961e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84191 | 0.84191 | 0.84191 | 0.0 | 85.50 Neigh | 0.03124 | 0.03124 | 0.03124 | 0.0 | 3.17 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 2.81 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.10 Other | | 0.08258 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 225221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225221 -389.35816 -389.35816 165.77876 117.45985 38.344525 341.53189 -389.35816 0 225300 -389.35954 -389.35954 2.9412925 0.15684321 4.18455 4.4824842 -389.35954 0 225400 -389.35956 -389.35956 -0.39133113 -0.1734866 -0.62192798 -0.37857882 -389.35956 0 225500 -389.35956 -389.35956 -0.036631382 -0.1333605 0.018784659 0.0046816908 -389.35956 0 225600 -389.35956 -389.35956 -0.091693741 -0.57538678 0.086488912 0.21381664 -389.35956 0 225700 -389.35956 -389.35956 0.00084098266 0.00079519054 0.0005744547 0.0011533027 -389.35956 0 225800 -389.35956 -389.35956 -2.7657387e-05 -0.00017336157 -3.1426819e-05 0.00012181623 -389.35956 0 225900 -389.35956 -389.35956 -2.4695186e-06 -6.7508969e-07 -3.3401456e-06 -3.3933204e-06 -389.35956 0 226000 -389.35956 -389.35956 -1.0519745e-08 1.5193933e-07 -2.0618726e-07 2.2688687e-08 -389.35956 0 226093 -389.35956 -389.35956 -2.2614268e-09 -2.2146561e-09 -2.3405264e-09 -2.229098e-09 -389.35956 0 Loop time of 0.861719 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358155009 -389.35956348 -389.35956348 Force two-norm initial, final = 0.446655 5.38598e-12 Force max component initial, final = 0.411431 2.82088e-12 Final line search alpha, max atom move = 1 2.82088e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74133 | 0.74133 | 0.74133 | 0.0 | 86.03 Neigh | 0.021264 | 0.021264 | 0.021264 | 0.0 | 2.47 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 2.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.07345 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 226093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226093 -389.31587 -389.31587 173.86204 125.89631 35.698935 359.99087 -389.31587 0 226100 -389.31664 -389.31664 17.084851 10.820621 -8.8066232 49.240554 -389.31664 0 226200 -389.31734 -389.31734 1.2397027 8.8397856 -3.9329388 -1.1877388 -389.31734 0 226300 -389.31735 -389.31735 2.3718992 2.2676931 2.8288222 2.0191822 -389.31735 0 226400 -389.31735 -389.31735 -0.36807943 -0.25142049 -0.27238674 -0.58043107 -389.31735 0 226500 -389.31735 -389.31735 -0.0040512222 -0.0049934387 -0.00459925 -0.0025609779 -389.31735 0 226600 -389.31735 -389.31735 -7.7974201e-06 -6.6236025e-06 -9.3619055e-06 -7.4067523e-06 -389.31735 0 226700 -389.31735 -389.31735 3.9275395e-07 6.3289027e-08 6.6911171e-07 4.4586113e-07 -389.31735 0 226702 -389.31735 -389.31735 -1.8815467e-08 -4.659774e-08 -7.9793934e-08 6.9945274e-08 -389.31735 0 Loop time of 0.633247 on 1 procs for 609 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 = -389.315868234 -389.317352526 -389.317352526 Force two-norm initial, final = 0.469438 1.84406e-10 Force max component initial, final = 0.433789 9.62025e-11 Final line search alpha, max atom move = 1 9.62025e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52441 | 0.52441 | 0.52441 | 0.0 | 82.81 Neigh | 0.037905 | 0.037905 | 0.037905 | 0.0 | 5.99 Comm | 0.0185 | 0.0185 | 0.0185 | 0.0 | 2.92 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.10 Other | | 0.0517 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 226702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226702 -389.28201 -389.28201 168.08787 119.95806 32.346792 351.95875 -389.28201 0 226800 -389.28331 -389.28331 -2.5377969 -4.2597416 -2.2237082 -1.1299408 -389.28331 0 226900 -389.28332 -389.28332 -2.569473 -2.9435719 -2.550602 -2.2142453 -389.28332 0 227000 -389.28333 -389.28333 -0.15791234 -0.73196752 0.21067508 0.047555429 -389.28333 0 227100 -389.28333 -389.28333 -2.1253988e-05 0.00010936543 -2.1158696e-05 -0.0001519687 -389.28333 0 227200 -389.28333 -389.28333 1.5219977e-05 3.5886857e-05 4.6100847e-05 -3.6327773e-05 -389.28333 0 227300 -389.28333 -389.28333 -1.0984208e-08 -4.2667943e-08 -3.2030766e-09 1.2918397e-08 -389.28333 0 227400 -389.28333 -389.28333 -4.751768e-09 -1.2714408e-09 -4.2175282e-08 2.9191419e-08 -389.28333 0 227464 -389.28333 -389.28333 -4.3948982e-09 -4.9851724e-09 3.0790182e-09 -1.127854e-08 -389.28333 0 Loop time of 0.792744 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 = -389.282009875 -389.283325051 -389.283325051 Force two-norm initial, final = 0.455954 1.55416e-11 Force max component initial, final = 0.42424 1.35929e-11 Final line search alpha, max atom move = 1 1.35929e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67089 | 0.67089 | 0.67089 | 0.0 | 84.63 Neigh | 0.032316 | 0.032316 | 0.032316 | 0.0 | 4.08 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 2.85 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.06602 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 227464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227464 -389.25824 -389.25824 147.62724 96.90442 28.584372 317.39293 -389.25824 0 227500 -389.25907 -389.25907 -4.9890571 -8.5874738 -9.2235654 2.843868 -389.25907 0 227600 -389.25918 -389.25918 2.3909377 -0.78653902 7.8093394 0.15001288 -389.25918 0 227700 -389.25918 -389.25918 1.6706362 -0.24175993 1.2232066 4.030462 -389.25918 0 227800 -389.25918 -389.25918 1.0031854 1.7894086 0.89417206 0.32597559 -389.25918 0 227900 -389.25918 -389.25918 0.039030574 0.15973947 -0.098689139 0.056041391 -389.25918 0 228000 -389.25918 -389.25918 8.9211596e-05 -0.00031994891 -1.2114493e-05 0.00059969819 -389.25918 0 228100 -389.25918 -389.25918 1.6350446e-05 1.2989072e-05 9.2381762e-06 2.682409e-05 -389.25918 0 228200 -389.25918 -389.25918 2.6474496e-09 -1.1470696e-08 6.8427879e-09 1.2570257e-08 -389.25918 0 228300 -389.25918 -389.25918 -8.1891078e-09 -1.5777119e-08 -2.22045e-08 1.3414295e-08 -389.25918 0 228371 -389.25918 -389.25918 -2.6045166e-09 -1.9038244e-09 -2.7700864e-09 -3.1396391e-09 -389.25918 0 Loop time of 0.902494 on 1 procs for 907 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2582361 -389.259183823 -389.259183823 Force two-norm initial, final = 0.405571 8.48181e-12 Force max component initial, final = 0.382692 3.78509e-12 Final line search alpha, max atom move = 1 3.78509e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77453 | 0.77453 | 0.77453 | 0.0 | 85.82 Neigh | 0.025796 | 0.025796 | 0.025796 | 0.0 | 2.86 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 2.78 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.10 Other | | 0.07602 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 228371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228371 -389.24484 -389.24484 116.6998 60.369046 25.94975 263.78062 -389.24484 0 228400 -389.24529 -389.24529 4.2677881 5.9551616 4.0069442 2.8412585 -389.24529 0 228500 -389.24537 -389.24537 0.45465054 0.46805422 0.46011664 0.43578075 -389.24537 0 228600 -389.24537 -389.24537 -0.60187465 -1.0933097 0.69988298 -1.4121972 -389.24537 0 228700 -389.24537 -389.24537 -0.13852275 0.14560562 -0.30935796 -0.25181592 -389.24537 0 228800 -389.24538 -389.24538 -0.037457962 -0.0058548178 -0.016525281 -0.089993786 -389.24538 0 228900 -389.24538 -389.24538 -0.017843434 -0.021175199 -0.019618233 -0.012736868 -389.24538 0 229000 -389.24538 -389.24538 0.010104025 -0.0038636841 0.0083246801 0.025851079 -389.24538 0 229100 -389.24538 -389.24538 -1.1698929e-05 0.0014447457 0.00018334408 -0.0016631866 -389.24538 0 229200 -389.24538 -389.24538 -6.7330259e-05 -1.3211895e-05 -0.00011654304 -7.2235838e-05 -389.24538 0 229274 -389.24538 -389.24538 -8.5272082e-08 4.069393e-08 -1.3585563e-07 -1.6065454e-07 -389.24538 0 Loop time of 0.889146 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244837359 -389.24537502 -389.24537502 Force two-norm initial, final = 0.329881 4.79299e-10 Force max component initial, final = 0.318136 1.93737e-10 Final line search alpha, max atom move = 1 1.93737e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7674 | 0.7674 | 0.7674 | 0.0 | 86.31 Neigh | 0.021504 | 0.021504 | 0.021504 | 0.0 | 2.42 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.76 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.09 Other | | 0.07472 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 229274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229274 -389.24139 -389.24139 80.546665 17.265912 25.777676 198.59641 -389.24139 0 229300 -389.24157 -389.24157 -1.7793406 -8.1777908 0.37722997 2.4625389 -389.24157 0 229400 -389.24162 -389.24162 0.014306352 -0.75310601 0.73657446 0.059450601 -389.24162 0 229500 -389.24162 -389.24162 -0.21408206 -0.23364861 -0.28427187 -0.1243257 -389.24162 0 229600 -389.24162 -389.24162 -0.0060683283 -0.0012189076 -0.034593889 0.017607812 -389.24162 0 229700 -389.24162 -389.24162 5.1911568e-05 0.00023437328 1.861738e-05 -9.7255957e-05 -389.24162 0 229800 -389.24162 -389.24162 -2.1819978e-06 -7.6708437e-06 -1.5853559e-06 2.7102061e-06 -389.24162 0 229900 -389.24162 -389.24162 6.7558357e-07 7.6923004e-07 8.5214154e-07 4.0537912e-07 -389.24162 0 229944 -389.24162 -389.24162 -1.2722431e-08 -1.2617132e-08 -1.4159329e-08 -1.139083e-08 -389.24162 0 Loop time of 0.655239 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241387874 -389.241620189 -389.241620189 Force two-norm initial, final = 0.243511 3.20752e-11 Force max component initial, final = 0.239571 1.70843e-11 Final line search alpha, max atom move = 1 1.70843e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56924 | 0.56924 | 0.56924 | 0.0 | 86.88 Neigh | 0.012595 | 0.012595 | 0.012595 | 0.0 | 1.92 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 2.72 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.09 Other | | 0.05479 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 229944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229944 -389.24717 -389.24717 42.710677 -26.94689 27.092809 127.98611 -389.24717 0 230000 -389.24727 -389.24727 2.0789137 1.4763397 1.4423604 3.3180412 -389.24727 0 230100 -389.24728 -389.24728 -1.7146234 -2.9979493 -1.1217485 -1.0241722 -389.24728 0 230200 -389.24728 -389.24728 -1.6999895 -2.2291095 -2.3481847 -0.52267417 -389.24728 0 230300 -389.24728 -389.24728 -0.79019267 -0.60104801 -1.1484638 -0.62106621 -389.24728 0 230400 -389.24728 -389.24728 0.0021561107 0.0009648827 0.0017879893 0.00371546 -389.24728 0 230500 -389.24728 -389.24728 0.00026411676 0.0021418271 0.0027433538 -0.0040928306 -389.24728 0 230600 -389.24728 -389.24728 3.7445972e-06 4.960463e-06 3.6176739e-06 2.6556547e-06 -389.24728 0 230700 -389.24728 -389.24728 4.2459728e-07 4.3742783e-07 4.0439468e-07 4.3196934e-07 -389.24728 0 230712 -389.24728 -389.24728 4.5961328e-07 1.0059301e-06 -4.0155128e-08 4.1306486e-07 -389.24728 0 Loop time of 0.770406 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247174486 -389.247282976 -389.247282976 Force two-norm initial, final = 0.163768 1.34808e-09 Force max component initial, final = 0.154414 1.21382e-09 Final line search alpha, max atom move = 1 1.21382e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66325 | 0.66325 | 0.66325 | 0.0 | 86.09 Neigh | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.63 Comm | 0.021246 | 0.021246 | 0.021246 | 0.0 | 2.76 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.10 Other | | 0.06468 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 230712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230712 -389.26129 -389.26129 7.4528558 -65.566442 29.613021 58.311988 -389.26129 0 230800 -389.26144 -389.26144 0.042027725 -0.11549856 0.064459661 0.17712208 -389.26144 0 230900 -389.26144 -389.26144 0.024821752 -0.090896103 -0.16378071 0.32914207 -389.26144 0 231000 -389.26144 -389.26144 0.13046027 0.31646678 0.12715132 -0.05223728 -389.26144 0 231100 -389.26144 -389.26144 -0.015706344 -0.053018539 -0.003696897 0.0095964041 -389.26144 0 231104 -389.26144 -389.26144 -0.0011245864 0.023314168 -0.0056278873 -0.02106004 -389.26144 0 Loop time of 0.378421 on 1 procs for 392 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 = -389.261286121 -389.261443687 -389.261443687 Force two-norm initial, final = 0.120644 4.07639e-05 Force max component initial, final = 0.0791101 2.81336e-05 Final line search alpha, max atom move = 1 2.81336e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3333 | 0.3333 | 0.3333 | 0.0 | 88.08 Neigh | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 0.63 Comm | 0.010382 | 0.010382 | 0.010382 | 0.0 | 2.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.09 Other | | 0.03188 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231104 -389.28246 -389.28246 -22.730176 -94.836102 32.033893 -5.388317 -389.28246 0 231200 -389.28276 -389.28276 -0.028151725 -0.068516761 -0.14995004 0.13401163 -389.28276 0 231300 -389.28276 -389.28276 0.0017237398 0.021685089 -0.0010218209 -0.015492049 -389.28276 0 231400 -389.28276 -389.28276 1.0012571e-05 3.3286618e-06 1.6855619e-05 9.8534311e-06 -389.28276 0 231500 -389.28276 -389.28276 -9.1767829e-06 -9.2962807e-06 -8.9690743e-06 -9.2649938e-06 -389.28276 0 231600 -389.28276 -389.28276 -1.4304946e-08 -2.7539656e-08 -3.3107031e-08 1.7731849e-08 -389.28276 0 231624 -389.28276 -389.28276 2.7352393e-09 4.9417546e-09 1.6511529e-09 1.6128106e-09 -389.28276 0 Loop time of 0.523852 on 1 procs for 520 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 = -389.282459031 -389.282761474 -389.282761474 Force two-norm initial, final = 0.134863 8.0739e-12 Force max component initial, final = 0.114425 5.96308e-12 Final line search alpha, max atom move = 1 5.96308e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45197 | 0.45197 | 0.45197 | 0.0 | 86.28 Neigh | 0.012111 | 0.012111 | 0.012111 | 0.0 | 2.31 Comm | 0.014726 | 0.014726 | 0.014726 | 0.0 | 2.81 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.04441 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 231624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231624 -389.30882 -389.30882 -46.340198 -113.1157 33.353096 -59.257994 -389.30882 0 231700 -389.30927 -389.30927 5.2276702 5.0887245 6.7508623 3.8434237 -389.30927 0 231800 -389.30927 -389.30927 0.83429085 0.91800178 0.98413524 0.60073552 -389.30927 0 231900 -389.30927 -389.30927 0.476083 0.55911548 0.91558878 -0.046455265 -389.30927 0 232000 -389.30927 -389.30927 -0.078915709 -0.03222703 -0.057693803 -0.1468263 -389.30927 0 232100 -389.30927 -389.30927 -0.10733072 -0.10959857 -0.097503947 -0.11488963 -389.30927 0 232200 -389.30927 -389.30927 -0.10621965 -0.11266182 -0.087757852 -0.11823929 -389.30927 0 232216 -389.30927 -389.30927 -0.014268018 -0.072137725 0.07997549 -0.050641821 -389.30927 0 Loop time of 0.586846 on 1 procs for 592 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 = -389.308821584 -389.309266722 -389.309266722 Force two-norm initial, final = 0.173237 0.000157594 Force max component initial, final = 0.136472 9.64666e-05 Final line search alpha, max atom move = 1 9.64666e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51737 | 0.51737 | 0.51737 | 0.0 | 88.16 Neigh | 0.0028269 | 0.0028269 | 0.0028269 | 0.0 | 0.48 Comm | 0.015781 | 0.015781 | 0.015781 | 0.0 | 2.69 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.0502 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 232216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232216 -389.3377 -389.3377 -61.380009 -118.70242 33.428816 -98.866418 -389.3377 0 232300 -389.3382 -389.3382 0.57711702 1.0520985 1.2545325 -0.57527989 -389.3382 0 232400 -389.3382 -389.3382 0.60022093 0.55133771 0.44793782 0.80138727 -389.3382 0 232500 -389.3382 -389.3382 0.66214894 0.94851534 0.5811915 0.45673997 -389.3382 0 232600 -389.3382 -389.3382 0.33097606 0.32766113 0.34513168 0.32013536 -389.3382 0 232700 -389.3382 -389.3382 -0.021837664 -0.014609442 -0.015051414 -0.035852137 -389.3382 0 232800 -389.3382 -389.3382 -0.0066928944 -0.0083056267 -0.0052752072 -0.0064978493 -389.3382 0 232900 -389.3382 -389.3382 -0.00010505297 -6.2241776e-06 4.040543e-05 -0.00034934017 -389.3382 0 233000 -389.3382 -389.3382 5.2514655e-08 9.4093666e-08 1.0760043e-07 -4.4150135e-08 -389.3382 0 233100 -389.3382 -389.3382 7.8243765e-09 -5.4621194e-09 7.60922e-09 2.1326029e-08 -389.3382 0 233107 -389.3382 -389.3382 7.8257157e-09 5.9979892e-09 9.5287384e-09 7.9504195e-09 -389.3382 0 Loop time of 0.872947 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337695318 -389.338201527 -389.338201527 Force two-norm initial, final = 0.203004 1.78427e-11 Force max component initial, final = 0.143198 1.14921e-11 Final line search alpha, max atom move = 1 1.14921e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75766 | 0.75766 | 0.75766 | 0.0 | 86.79 Neigh | 0.017958 | 0.017958 | 0.017958 | 0.0 | 2.06 Comm | 0.023998 | 0.023998 | 0.023998 | 0.0 | 2.75 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.07232 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 233107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233107 -389.36562 -389.36562 -65.590684 -109.98431 32.486222 -119.27396 -389.36562 0 233200 -389.36607 -389.36607 -3.3843849 -6.3813597 -1.1151498 -2.656645 -389.36607 0 233300 -389.36607 -389.36607 -0.34812874 -0.51462617 -0.39931557 -0.13044449 -389.36607 0 233400 -389.36607 -389.36607 -0.031367379 -0.03109632 -0.030531614 -0.032474203 -389.36607 0 233500 -389.36607 -389.36607 9.0558233e-05 0.00094926436 0.00046677181 -0.0011443615 -389.36607 0 233600 -389.36607 -389.36607 -1.1209377e-05 -1.1121723e-05 -8.3467451e-06 -1.4159663e-05 -389.36607 0 233700 -389.36607 -389.36607 -3.3733155e-06 -5.2167587e-06 -8.5873011e-07 -4.0444577e-06 -389.36607 0 233800 -389.36607 -389.36607 -2.9858812e-08 4.2714344e-08 -1.6289364e-07 3.0602857e-08 -389.36607 0 233881 -389.36607 -389.36607 -1.187173e-08 -8.5534676e-09 -9.9896604e-09 -1.7072062e-08 -389.36607 0 Loop time of 0.725587 on 1 procs for 774 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 = -389.365617516 -389.366067372 -389.366067372 Force two-norm initial, final = 0.209334 2.83832e-11 Force max component initial, final = 0.143869 2.05926e-11 Final line search alpha, max atom move = 1 2.05926e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63709 | 0.63709 | 0.63709 | 0.0 | 87.80 Neigh | 0.0074744 | 0.0074744 | 0.0074744 | 0.0 | 1.03 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.68 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.06072 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233881 -389.38856 -389.38856 -59.434923 -90.147976 31.847805 -120.0046 -389.38856 0 233900 -389.38882 -389.38882 -22.98215 -18.879093 -36.028613 -14.038744 -389.38882 0 234000 -389.38886 -389.38886 -2.1865302 -1.1288 -1.3106665 -4.1201242 -389.38886 0 234100 -389.38886 -389.38886 -1.1607741 -1.8614294 -0.0047241045 -1.6161688 -389.38886 0 234200 -389.38886 -389.38886 -1.8310792 -2.6323593 -2.4436559 -0.41722238 -389.38886 0 234300 -389.38886 -389.38886 -0.0031509947 0.086404154 -0.057524387 -0.038332751 -389.38886 0 234400 -389.38886 -389.38886 0.049908038 0.036998947 0.12456356 -0.011838389 -389.38886 0 234500 -389.38886 -389.38886 -0.00017051666 -0.0038712896 0.0058179414 -0.0024582018 -389.38886 0 234600 -389.38886 -389.38886 -4.5183619e-05 -4.8368489e-05 -4.4036541e-05 -4.3145829e-05 -389.38886 0 234700 -389.38886 -389.38886 -1.5911775e-06 -1.9384785e-06 -1.503277e-06 -1.3317771e-06 -389.38886 0 234800 -389.38886 -389.38886 -6.2994294e-08 -6.2649169e-08 -6.1997249e-08 -6.4336464e-08 -389.38886 0 234900 -389.38886 -389.38886 -1.5241727e-08 -1.6708431e-08 -1.3424634e-08 -1.5592115e-08 -389.38886 0 234909 -389.38886 -389.38886 -1.2514523e-09 -9.7032952e-09 3.3605797e-09 2.5883586e-09 -389.38886 0 Loop time of 1.0007 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388562021 -389.388863421 -389.388863421 Force two-norm initial, final = 0.191366 1.30197e-11 Force max component initial, final = 0.144733 1.17025e-11 Final line search alpha, max atom move = 1 1.17025e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87843 | 0.87843 | 0.87843 | 0.0 | 87.78 Neigh | 0.010522 | 0.010522 | 0.010522 | 0.0 | 1.05 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 2.68 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.09 Other | | 0.08373 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234909 -389.40234 -389.40234 -43.045371 -62.979476 34.733398 -100.89004 -389.40234 0 235000 -389.40247 -389.40247 -0.61032198 0.15683767 0.92481795 -2.9126215 -389.40247 0 235100 -389.40247 -389.40247 0.080341082 0.11976793 0.11023611 0.011019203 -389.40247 0 235200 -389.40247 -389.40247 -0.04629241 -0.01128093 -0.029359812 -0.098236488 -389.40247 0 235300 -389.40247 -389.40247 -0.00029599096 -0.00013861429 -0.001179733 0.00043037442 -389.40247 0 235400 -389.40247 -389.40247 -1.9589359e-06 -6.338643e-06 -3.0151831e-05 3.0613666e-05 -389.40247 0 235500 -389.40247 -389.40247 -1.2225549e-06 3.1152533e-07 -2.6631806e-06 -1.3160094e-06 -389.40247 0 235600 -389.40247 -389.40247 -3.5539198e-09 8.3788906e-10 2.6344598e-09 -1.4134108e-08 -389.40247 0 235700 -389.40247 -389.40247 -3.0631386e-10 1.7124162e-09 1.8322036e-09 -4.4635614e-09 -389.40247 0 235709 -389.40247 -389.40247 4.5341007e-10 2.8048153e-10 -2.3148906e-09 3.3946393e-09 -389.40247 0 Loop time of 0.802371 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402340037 -389.402467867 -389.402467867 Force two-norm initial, final = 0.151877 5.60694e-12 Force max component initial, final = 0.121666 4.09386e-12 Final line search alpha, max atom move = 1 4.09386e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70103 | 0.70103 | 0.70103 | 0.0 | 87.37 Neigh | 0.010172 | 0.010172 | 0.010172 | 0.0 | 1.27 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 2.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.11 Other | | 0.06838 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 235709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235709 -389.40311 -389.40311 -18.022156 -34.763912 43.08454 -62.387096 -389.40311 0 235800 -389.40313 -389.40313 0.056506189 0.1117753 0.12681726 -0.069073988 -389.40313 0 235900 -389.40313 -389.40313 0.06557092 0.077896346 0.053359882 0.065456532 -389.40313 0 236000 -389.40313 -389.40313 3.8859759e-05 0.00010752004 4.5660812e-06 4.4931588e-06 -389.40313 0 236100 -389.40313 -389.40313 6.8230011e-06 1.0956321e-05 1.1814116e-06 8.331271e-06 -389.40313 0 236178 -389.40313 -389.40313 -9.4412332e-09 -7.7107026e-09 -1.0525915e-08 -1.0087082e-08 -389.40313 0 Loop time of 0.473494 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403106869 -389.403130861 -389.403130861 Force two-norm initial, final = 0.100884 2.88878e-11 Force max component initial, final = 0.0752286 1.2691e-11 Final line search alpha, max atom move = 1 1.2691e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41169 | 0.41169 | 0.41169 | 0.0 | 86.95 Neigh | 0.0084031 | 0.0084031 | 0.0084031 | 0.0 | 1.77 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 2.70 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.10 Other | | 0.04008 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236178 -389.38796 -389.38796 12.188238 -12.948638 56.38024 -6.8668872 -389.38796 0 236200 -389.38805 -389.38805 -0.63763655 -0.42407325 -0.89292664 -0.59590976 -389.38805 0 236300 -389.38805 -389.38805 -0.40227409 -0.54674728 -0.41822848 -0.2418465 -389.38805 0 236400 -389.38805 -389.38805 -0.026757473 0.018347273 -0.0026717269 -0.095947964 -389.38805 0 236500 -389.38805 -389.38805 -0.00036992044 0.012372932 -0.01082623 -0.002656463 -389.38805 0 236600 -389.38805 -389.38805 2.6523786e-05 6.3570268e-05 -1.2572349e-05 2.8573439e-05 -389.38805 0 236700 -389.38805 -389.38805 9.1074528e-08 1.1552683e-07 7.6724444e-08 8.097231e-08 -389.38805 0 236800 -389.38805 -389.38805 6.6106566e-09 7.4249097e-09 4.2476019e-09 8.1594581e-09 -389.38805 0 236817 -389.38805 -389.38805 -1.8909635e-09 -3.5452661e-09 -1.5308927e-09 -5.9673177e-10 -389.38805 0 Loop time of 0.626582 on 1 procs for 639 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 = -389.387956117 -389.388054488 -389.388054488 Force two-norm initial, final = 0.0791445 6.76674e-12 Force max component initial, final = 0.0679832 4.27518e-12 Final line search alpha, max atom move = 1 4.27518e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55053 | 0.55053 | 0.55053 | 0.0 | 87.86 Neigh | 0.0060341 | 0.0060341 | 0.0060341 | 0.0 | 0.96 Comm | 0.016848 | 0.016848 | 0.016848 | 0.0 | 2.69 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Other | | 0.05241 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236817 -389.35554 -389.35554 47.814739 4.5283778 73.671213 65.244626 -389.35554 0 236900 -389.356 -389.356 -2.3407886 -1.5900533 -0.46231534 -4.9699971 -389.356 0 237000 -389.356 -389.356 -0.51506764 -0.56071127 -0.48180841 -0.50268325 -389.356 0 237100 -389.356 -389.356 -0.26094779 -0.32470578 -0.29292853 -0.16520906 -389.356 0 237200 -389.356 -389.356 0.0083673054 0.0030233598 0.0059822717 0.016096285 -389.356 0 237300 -389.356 -389.356 0.00010082781 0.00023374358 -2.7013479e-05 9.575334e-05 -389.356 0 237400 -389.356 -389.356 -7.466986e-07 -1.4328236e-06 -9.1858526e-08 -7.1541367e-07 -389.356 0 237418 -389.356 -389.356 6.8771183e-08 1.6647859e-07 -1.391468e-08 5.3749641e-08 -389.356 0 Loop time of 0.581412 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355535824 -389.356001038 -389.356001038 Force two-norm initial, final = 0.139392 5.74645e-10 Force max component initial, final = 0.0888349 2.0078e-10 Final line search alpha, max atom move = 1 2.0078e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5101 | 0.5101 | 0.5101 | 0.0 | 87.74 Neigh | 0.0049615 | 0.0049615 | 0.0049615 | 0.0 | 0.85 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 2.75 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.10 Other | | 0.04965 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237418 -389.30655 -389.30655 92.312264 28.838671 93.316332 154.78179 -389.30655 0 237500 -389.30781 -389.30781 -0.31422225 1.0336841 -1.0813315 -0.89501933 -389.30781 0 237600 -389.30781 -389.30781 0.34264696 -0.20222315 0.70036082 0.52980321 -389.30781 0 237700 -389.30781 -389.30781 0.34256017 0.37113316 0.49922356 0.15732378 -389.30781 0 237800 -389.30781 -389.30781 0.060412448 0.065629407 0.053820747 0.06178719 -389.30781 0 237900 -389.30781 -389.30781 0.00031213103 0.00028279302 0.00035744393 0.00029615615 -389.30781 0 238000 -389.30781 -389.30781 4.725893e-06 3.9921554e-06 5.3944908e-06 4.7910329e-06 -389.30781 0 238100 -389.30781 -389.30781 -9.9501671e-09 -4.8130208e-09 -1.4466384e-08 -1.0571096e-08 -389.30781 0 238118 -389.30781 -389.30781 6.0766877e-08 4.4936635e-08 7.2312179e-08 6.5051816e-08 -389.30781 0 Loop time of 0.683116 on 1 procs for 700 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306554737 -389.307812439 -389.307812439 Force two-norm initial, final = 0.24739 1.30306e-10 Force max component initial, final = 0.186659 8.72109e-11 Final line search alpha, max atom move = 1 8.72109e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59694 | 0.59694 | 0.59694 | 0.0 | 87.39 Neigh | 0.010347 | 0.010347 | 0.010347 | 0.0 | 1.51 Comm | 0.018481 | 0.018481 | 0.018481 | 0.0 | 2.71 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.10 Other | | 0.05655 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 238118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238118 -389.24423 -389.24423 146.42599 69.236017 113.05442 256.98752 -389.24423 0 238200 -389.24679 -389.24679 4.9646913 -1.7796901 -3.3404288 20.014193 -389.24679 0 238300 -389.24682 -389.24682 1.4574703 1.5945108 1.6771911 1.1007088 -389.24682 0 238400 -389.24682 -389.24682 -0.085850745 -0.29327063 0.14720864 -0.11149024 -389.24682 0 238500 -389.24682 -389.24682 -0.0023170859 -0.0013099985 -0.010009592 0.0043683325 -389.24682 0 238600 -389.24682 -389.24682 -0.00030929148 -0.0011831026 9.2243671e-05 0.00016298444 -389.24682 0 238700 -389.24682 -389.24682 2.0579565e-05 2.8331462e-05 1.5590472e-05 1.7816763e-05 -389.24682 0 238800 -389.24682 -389.24682 7.7187417e-08 -7.1338103e-08 2.0349853e-07 9.9401822e-08 -389.24682 0 238851 -389.24682 -389.24682 -2.7873869e-09 -3.4180362e-09 -2.8523869e-09 -2.0917377e-09 -389.24682 0 Loop time of 0.769974 on 1 procs for 733 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 = -389.244227573 -389.246824054 -389.246824054 Force two-norm initial, final = 0.379875 8.9918e-12 Force max component initial, final = 0.309973 4.12466e-12 Final line search alpha, max atom move = 1 4.12466e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64534 | 0.64534 | 0.64534 | 0.0 | 83.81 Neigh | 0.038542 | 0.038542 | 0.038542 | 0.0 | 5.01 Comm | 0.022258 | 0.022258 | 0.022258 | 0.0 | 2.89 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.09 Other | | 0.063 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 238851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238851 -389.17456 -389.17456 205.20945 122.72996 129.88673 363.01166 -389.17456 0 238900 -389.17883 -389.17883 -3.6433362 6.2743821 -8.3218933 -8.8824973 -389.17883 0 239000 -389.17906 -389.17906 -2.7548981 -4.284049 -2.279554 -1.7010914 -389.17906 0 239100 -389.17906 -389.17906 0.29560229 -0.18317419 0.4142905 0.65569058 -389.17906 0 239200 -389.17906 -389.17906 0.2161773 -0.013129654 0.53173487 0.12992668 -389.17906 0 239300 -389.17906 -389.17906 -0.023164715 -0.0075758366 -0.019256722 -0.042661587 -389.17906 0 239400 -389.17906 -389.17906 -6.6209909e-05 0.0002680013 5.1692807e-05 -0.00051832383 -389.17906 0 239500 -389.17906 -389.17906 -6.1960683e-06 9.1572471e-06 -9.076293e-06 -1.8669159e-05 -389.17906 0 239600 -389.17906 -389.17906 -2.2820152e-07 -5.0982746e-07 -2.7787682e-07 1.0309972e-07 -389.17906 0 239637 -389.17906 -389.17906 -1.5489639e-08 -1.5359635e-08 -1.2674425e-08 -1.8434857e-08 -389.17906 0 Loop time of 0.783396 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174563019 -389.179061415 -389.179061415 Force two-norm initial, final = 0.52225 4.04958e-11 Force max component initial, final = 0.437997 2.22425e-11 Final line search alpha, max atom move = 1 2.22425e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65916 | 0.65916 | 0.65916 | 0.0 | 84.14 Neigh | 0.037941 | 0.037941 | 0.037941 | 0.0 | 4.84 Comm | 0.022865 | 0.022865 | 0.022865 | 0.0 | 2.92 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.06253 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 88 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 : 239637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239637 -389.10593 -389.10593 262.33679 184.68582 140.51178 461.81277 -389.10593 0 239700 -389.11251 -389.11251 -7.0526613 -6.6439042 -5.9947327 -8.5193471 -389.11251 0 239800 -389.11269 -389.11269 1.9767087 1.3101006 0.019825813 4.6001996 -389.11269 0 239900 -389.1127 -389.1127 0.61495597 0.077278903 0.48190017 1.2856888 -389.1127 0 240000 -389.1127 -389.1127 0.0016696129 -0.7456065 -0.42470668 1.175322 -389.1127 0 240100 -389.1127 -389.1127 -0.090834701 -0.058793283 -0.14026199 -0.073448834 -389.1127 0 240200 -389.1127 -389.1127 -0.0010925734 -0.0034551937 -0.00066815745 0.00084563107 -389.1127 0 240300 -389.1127 -389.1127 -0.0020759962 -0.0028530755 -0.0013406539 -0.0020342593 -389.1127 0 240400 -389.1127 -389.1127 -3.4992495e-06 2.8894779e-05 0.00019941855 -0.00023881108 -389.1127 0 240490 -389.1127 -389.1127 -3.2791121e-08 -4.2809369e-08 -2.4640366e-08 -3.092363e-08 -389.1127 0 Loop time of 0.884295 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105930755 -389.112695874 -389.112695874 Force two-norm initial, final = 0.659043 7.62404e-11 Force max component initial, final = 0.55747 5.17148e-11 Final line search alpha, max atom move = 1 5.17148e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7488 | 0.7488 | 0.7488 | 0.0 | 84.68 Neigh | 0.037367 | 0.037367 | 0.037367 | 0.0 | 4.23 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 2.84 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07207 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 83 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 : 240490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240490 -389.04765 -389.04765 309.92075 247.95778 141.92418 539.88029 -389.04765 0 240500 -389.05384 -389.05384 -5.1091173 -65.212287 48.22611 1.6588253 -389.05384 0 240600 -389.05647 -389.05647 -11.013319 -26.277588 -14.319242 7.5568723 -389.05647 0 240700 -389.05648 -389.05648 2.6486637 1.1963296 1.4716714 5.27799 -389.05648 0 240800 -389.05648 -389.05648 1.9007424 3.30254 -0.24768688 2.6473739 -389.05648 0 240900 -389.05649 -389.05649 -0.37566138 -0.56532616 -0.0020745634 -0.55958341 -389.05649 0 241000 -389.05649 -389.05649 -0.35422382 -0.52285695 -0.27747457 -0.26233995 -389.05649 0 241100 -389.05649 -389.05649 -0.067845772 -0.14425464 -0.029615974 -0.029666699 -389.05649 0 241200 -389.05649 -389.05649 0.23305136 0.45205879 0.31445088 -0.06735559 -389.05649 0 241300 -389.05649 -389.05649 -0.00023185704 -0.00028741711 -0.00096650416 0.00055835015 -389.05649 0 241400 -389.05649 -389.05649 8.0717969e-05 7.762184e-05 9.0344037e-05 7.4188029e-05 -389.05649 0 241500 -389.05649 -389.05649 -4.2809749e-07 4.236967e-07 -7.9842269e-07 -9.0956648e-07 -389.05649 0 241600 -389.05649 -389.05649 -1.3476327e-08 -1.175719e-08 -1.3021366e-08 -1.5650425e-08 -389.05649 0 241627 -389.05649 -389.05649 7.7121495e-09 6.4396625e-09 8.6296398e-09 8.0671464e-09 -389.05649 0 Loop time of 1.17272 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047650351 -389.05648671 -389.05648671 Force two-norm initial, final = 0.771745 2.03311e-11 Force max component initial, final = 0.652125 1.0432e-11 Final line search alpha, max atom move = 1 1.0432e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 85.65 Neigh | 0.035881 | 0.035881 | 0.035881 | 0.0 | 3.06 Comm | 0.032868 | 0.032868 | 0.032868 | 0.0 | 2.80 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.10 Other | | 0.09808 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 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 : 241627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241627 -389.0074 -389.0074 338.6504 301.37253 132.43701 582.14167 -389.0074 0 241700 -389.01681 -389.01681 13.790981 18.191067 9.1884948 13.993381 -389.01681 0 241800 -389.01719 -389.01719 -1.1434988 -1.6434991 -0.73843515 -1.048562 -389.01719 0 241900 -389.01719 -389.01719 -1.8178583 -2.8410617 -1.9746325 -0.63788062 -389.01719 0 242000 -389.01719 -389.01719 -0.14629798 -0.14481603 0.064024415 -0.35810234 -389.01719 0 242100 -389.01719 -389.01719 -0.026885035 0.0056465993 -0.22134742 0.13504571 -389.01719 0 242200 -389.01719 -389.01719 0.0078507593 0.0068209203 0.0085701628 0.0081611948 -389.01719 0 242300 -389.01719 -389.01719 -7.5512845e-06 0.00016776511 -4.4626311e-05 -0.00014579265 -389.01719 0 242400 -389.01719 -389.01719 -4.0992233e-08 -1.5196136e-07 9.4934305e-08 -6.5949645e-08 -389.01719 0 242500 -389.01719 -389.01719 -8.0405203e-09 -7.1595236e-09 -5.9671134e-09 -1.0994924e-08 -389.01719 0 242559 -389.01719 -389.01719 -9.6512498e-11 -2.0424719e-10 8.1924258e-10 -9.0453288e-10 -389.01719 0 Loop time of 0.913558 on 1 procs for 932 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 = -389.007396786 -389.017192924 -389.017192924 Force two-norm initial, final = 0.838838 2.51449e-12 Force max component initial, final = 0.703731 1.09345e-12 Final line search alpha, max atom move = 1 1.09345e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78025 | 0.78025 | 0.78025 | 0.0 | 85.41 Neigh | 0.033414 | 0.033414 | 0.033414 | 0.0 | 3.66 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 2.80 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.09 Other | | 0.07329 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 242559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242559 -388.98803 -388.98803 341.04805 332.76785 113.24765 577.12865 -388.98803 0 242600 -388.99631 -388.99631 -70.891689 -135.45698 -80.620499 3.4024082 -388.99631 0 242700 -388.99698 -388.99698 0.11949247 -0.3317525 0.38926819 0.30096172 -388.99698 0 242800 -388.99699 -388.99699 -0.13420634 0.071764645 0.1820516 -0.65643527 -388.99699 0 242900 -388.99699 -388.99699 0.0073878431 -0.05540217 0.031624174 0.045941526 -388.99699 0 243000 -388.99699 -388.99699 9.0568906e-05 -0.0003699845 0.00021407216 0.00042761906 -388.99699 0 Loop time of 0.486406 on 1 procs for 441 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 = -388.988033104 -388.996987255 -388.996987255 Force two-norm initial, final = 0.842684 9.04082e-07 Force max component initial, final = 0.698288 5.17388e-07 Final line search alpha, max atom move = 1 5.17388e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38837 | 0.38837 | 0.38837 | 0.0 | 79.84 Neigh | 0.044246 | 0.044246 | 0.044246 | 0.0 | 9.10 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 3.07 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.09 Other | | 0.0383 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 243000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243000 -388.98627 -388.98627 315.31973 333.34657 88.263023 524.34958 -388.98627 0 243100 -388.9929 -388.9929 -9.72892 2.4768207 -15.576404 -16.087177 -388.9929 0 243200 -388.99294 -388.99294 -0.16674276 -0.51039345 -0.117474 0.12763917 -388.99294 0 243300 -388.99295 -388.99295 -0.49264002 -1.4044178 -1.1078758 1.0343735 -388.99295 0 243400 -388.99295 -388.99295 -0.0063858029 -0.39694636 -0.42133788 0.79912683 -388.99295 0 243500 -388.99295 -388.99295 -0.002335339 0.12243974 -0.059551598 -0.069894163 -388.99295 0 243600 -388.99295 -388.99295 0.00056481492 0.0074079661 -0.043096613 0.037383092 -388.99295 0 243700 -388.99295 -388.99295 -0.020927249 -0.016685324 -0.024758441 -0.021337981 -388.99295 0 243800 -388.99295 -388.99295 5.5848457e-06 -0.0001292563 9.9309328e-05 4.6701508e-05 -388.99295 0 243900 -388.99295 -388.99295 7.1449366e-08 -4.9679406e-07 4.263109e-07 2.8483126e-07 -388.99295 0 244000 -388.99295 -388.99295 7.6793994e-09 1.5267332e-08 5.2284778e-09 2.5423879e-09 -388.99295 0 244052 -388.99295 -388.99295 1.4375384e-09 2.8315479e-09 2.5845618e-09 -1.1034944e-09 -388.99295 0 Loop time of 1.09607 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986267417 -388.992946443 -388.992946443 Force two-norm initial, final = 0.779111 5.74624e-12 Force max component initial, final = 0.634977 3.43077e-12 Final line search alpha, max atom move = 1 3.43077e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93797 | 0.93797 | 0.93797 | 0.0 | 85.58 Neigh | 0.033072 | 0.033072 | 0.033072 | 0.0 | 3.02 Comm | 0.031044 | 0.031044 | 0.031044 | 0.0 | 2.83 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.10 Other | | 0.09267 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 244052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244052 -388.99508 -388.99508 266.56529 302.48585 61.902016 435.30801 -388.99508 0 244100 -388.99884 -388.99884 27.452305 26.267822 71.71424 -15.625147 -388.99884 0 244200 -388.99917 -388.99917 -5.0697192 -9.3459672 -4.5919068 -1.2712836 -388.99917 0 244300 -388.99919 -388.99919 -1.486022 -0.327937 -2.2410493 -1.8890798 -388.99919 0 244400 -388.99919 -388.99919 -1.2439626 -1.4275159 -2.2013583 -0.10301363 -388.99919 0 244500 -388.99919 -388.99919 0.15760267 -0.066951315 0.54028173 -0.00052240686 -388.99919 0 244600 -388.99919 -388.99919 0.00027339742 -0.0041719712 0.0022189384 0.002773225 -388.99919 0 244700 -388.99919 -388.99919 2.4691751e-07 -1.1841649e-06 -4.096536e-06 6.0214534e-06 -388.99919 0 244703 -388.99919 -388.99919 1.2367855e-06 -1.1755249e-05 5.6693611e-06 9.7962438e-06 -388.99919 0 Loop time of 0.706998 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995081802 -388.999191184 -388.999191184 Force two-norm initial, final = 0.66038 1.99967e-08 Force max component initial, final = 0.527542 1.42511e-08 Final line search alpha, max atom move = 1 1.42511e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57317 | 0.57317 | 0.57317 | 0.0 | 81.07 Neigh | 0.055924 | 0.055924 | 0.055924 | 0.0 | 7.91 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 3.00 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.09 Other | | 0.0559 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 244703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244703 -389.00747 -389.00747 202.62889 246.19835 36.830943 324.85737 -389.00747 0 244800 -389.00953 -389.00953 -0.67153621 -1.8346264 -0.14606875 -0.033913526 -389.00953 0 244900 -389.00954 -389.00954 -0.75189416 -0.79125843 -0.62864209 -0.83578195 -389.00954 0 245000 -389.00954 -389.00954 -0.043639775 0.26545863 -0.059920425 -0.33645752 -389.00954 0 245100 -389.00954 -389.00954 1.2223421 1.3101568 1.1833131 1.1735565 -389.00954 0 245200 -389.00954 -389.00954 0.010590678 0.012238927 0.0061037097 0.013429399 -389.00954 0 245300 -389.00954 -389.00954 0.00058686169 0.0024382118 -0.0020507545 0.0013731278 -389.00954 0 245400 -389.00954 -389.00954 0.00020448241 0.00030257319 0.00011452369 0.00019635035 -389.00954 0 245500 -389.00954 -389.00954 3.7850218e-08 3.4967379e-07 -8.2314442e-07 5.8702129e-07 -389.00954 0 245527 -389.00954 -389.00954 -1.4249788e-08 -8.061173e-08 6.0382269e-08 -2.2519905e-08 -389.00954 0 Loop time of 0.800789 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007470699 -389.009544777 -389.009544777 Force two-norm initial, final = 0.505281 1.27896e-10 Force max component initial, final = 0.393915 9.77692e-11 Final line search alpha, max atom move = 1 9.77692e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69258 | 0.69258 | 0.69258 | 0.0 | 86.49 Neigh | 0.018953 | 0.018953 | 0.018953 | 0.0 | 2.37 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 2.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.06616 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245527 -389.0183 -389.0183 132.38826 174.30075 14.153077 208.71095 -389.0183 0 245600 -389.01907 -389.01907 1.0593129 0.35478752 1.9163248 0.90682624 -389.01907 0 245700 -389.01909 -389.01909 -0.29981254 -0.2813694 0.19456874 -0.81263696 -389.01909 0 245800 -389.01909 -389.01909 0.065056997 0.02492385 0.071622366 0.098624776 -389.01909 0 245900 -389.01909 -389.01909 0.00027246384 -0.0019419961 0.00066496882 0.0020944188 -389.01909 0 245953 -389.01909 -389.01909 -7.3015048e-05 -0.0037466764 -0.0018893046 0.0054169359 -389.01909 0 Loop time of 0.450984 on 1 procs for 426 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 = -389.018296794 -389.019094081 -389.019094081 Force two-norm initial, final = 0.335534 9.75826e-06 Force max component initial, final = 0.253179 6.57117e-06 Final line search alpha, max atom move = 1 6.57117e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36981 | 0.36981 | 0.36981 | 0.0 | 82.00 Neigh | 0.030439 | 0.030439 | 0.030439 | 0.0 | 6.75 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 3.03 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.09 Other | | 0.0366 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 245953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245953 -389.02449 -389.02449 60.445871 94.356497 -6.202146 93.183262 -389.02449 0 246000 -389.02463 -389.02463 1.3187715 0.98251309 0.92121524 2.052586 -389.02463 0 246100 -389.02464 -389.02464 0.029682746 0.089001745 -0.013358385 0.013404877 -389.02464 0 246200 -389.02464 -389.02464 0.0042584129 -0.010451913 0.0075719126 0.01565524 -389.02464 0 246300 -389.02464 -389.02464 0.0001920634 0.00057729296 -0.00042728413 0.00042618136 -389.02464 0 246400 -389.02464 -389.02464 -7.2886291e-07 -6.9679259e-07 -7.8357502e-07 -7.0622113e-07 -389.02464 0 246500 -389.02464 -389.02464 -7.4732737e-10 -3.7035438e-10 -1.5652196e-09 -3.0640817e-10 -389.02464 0 246559 -389.02464 -389.02464 1.1184231e-09 4.2782552e-10 1.1685672e-09 1.7588766e-09 -389.02464 0 Loop time of 0.613021 on 1 procs for 606 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 = -389.024487633 -389.024641349 -389.024641349 Force two-norm initial, final = 0.163117 3.96845e-12 Force max component initial, final = 0.114488 2.13417e-12 Final line search alpha, max atom move = 1 2.13417e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52912 | 0.52912 | 0.52912 | 0.0 | 86.31 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 2.31 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 2.79 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.05194 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 246559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246559 -389.02464 -389.02464 -9.8477954 13.013482 -24.849699 -17.70717 -389.02464 0 246600 -389.02465 -389.02465 0.070665394 0.10685593 0.19160496 -0.086464707 -389.02465 0 246700 -389.02465 -389.02465 -0.00063821364 -0.01727038 -0.040770841 0.05612658 -389.02465 0 246800 -389.02465 -389.02465 -0.002925296 -0.0099146698 -0.013299844 0.014438626 -389.02465 0 246900 -389.02465 -389.02465 -0.0038551164 0.0028920225 -0.00097751776 -0.013479854 -389.02465 0 247000 -389.02465 -389.02465 8.202058e-07 -7.0738123e-06 -1.4013404e-05 2.3547834e-05 -389.02465 0 247100 -389.02465 -389.02465 5.1304071e-07 5.1159478e-07 5.1877052e-07 5.0875684e-07 -389.02465 0 247200 -389.02465 -389.02465 1.8538358e-09 2.8652701e-08 -3.301294e-09 -1.9789899e-08 -389.02465 0 247271 -389.02465 -389.02465 -9.8358672e-10 -1.1073942e-09 -8.0784283e-10 -1.0355231e-09 -389.02465 0 Loop time of 0.683269 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 = -389.024644431 -389.024651655 -389.024651655 Force two-norm initial, final = 0.0406436 3.29891e-12 Force max component initial, final = 0.0301549 1.34374e-12 Final line search alpha, max atom move = 1 1.34374e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60233 | 0.60233 | 0.60233 | 0.0 | 88.15 Neigh | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.28 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 2.71 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.10 Other | | 0.05972 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 247271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247271 -389.0189 -389.0189 -78.541072 -67.656674 -43.125865 -124.84068 -389.0189 0 247300 -389.01915 -389.01915 -12.698457 -33.11885 7.1406697 -12.11719 -389.01915 0 247400 -389.01919 -389.01919 -0.1097034 -0.015257165 -0.068530631 -0.24532241 -389.01919 0 247500 -389.01919 -389.01919 0.017853611 0.023214106 -0.0016668954 0.032013623 -389.01919 0 247600 -389.01919 -389.01919 0.040610084 0.028999161 0.051024415 0.041806677 -389.01919 0 247700 -389.01919 -389.01919 -0.00015177324 -0.0001418524 -0.00019951828 -0.00011394904 -389.01919 0 247800 -389.01919 -389.01919 7.1777947e-09 -1.5743264e-08 -8.9942371e-08 1.2721902e-07 -389.01919 0 247900 -389.01919 -389.01919 -6.8506901e-09 -4.5750545e-09 -5.0089424e-09 -1.0968073e-08 -389.01919 0 247915 -389.01919 -389.01919 8.8665354e-09 1.6831306e-08 1.7106223e-09 8.0576779e-09 -389.01919 0 Loop time of 0.61159 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 = -389.018898264 -389.019191416 -389.019191416 Force two-norm initial, final = 0.183648 2.28738e-11 Force max component initial, final = 0.15149 2.04216e-11 Final line search alpha, max atom move = 1 2.04216e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52658 | 0.52658 | 0.52658 | 0.0 | 86.10 Neigh | 0.016301 | 0.016301 | 0.016301 | 0.0 | 2.67 Comm | 0.017255 | 0.017255 | 0.017255 | 0.0 | 2.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05075 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 247915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247915 -389.00886 -389.00886 -146.09412 -145.87426 -61.999966 -230.40815 -389.00886 0 248000 -389.00991 -389.00991 2.0176752 7.6743612 -2.9480005 1.3266648 -389.00991 0 248100 -389.00991 -389.00991 -0.39796976 0.19543948 -0.50589739 -0.88345137 -389.00991 0 248200 -389.00991 -389.00991 -0.60862262 -0.1820426 0.089427581 -1.7332528 -389.00991 0 248300 -389.00991 -389.00991 -0.078875966 -0.062494102 -0.099889886 -0.074243911 -389.00991 0 248400 -389.00991 -389.00991 0.00054026747 0.00093894359 -0.0002555092 0.00093736801 -389.00991 0 248500 -389.00991 -389.00991 1.3769067e-06 -5.9255227e-06 1.0944271e-05 -8.8802816e-07 -389.00991 0 248600 -389.00991 -389.00991 -5.382189e-09 -6.8386972e-08 -3.4572431e-08 8.6812836e-08 -389.00991 0 248676 -389.00991 -389.00991 -4.1383705e-09 -2.2264583e-08 1.0320173e-08 -4.7070141e-10 -389.00991 0 Loop time of 0.769907 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008858407 -389.009911684 -389.009911684 Force two-norm initial, final = 0.345823 3.26669e-11 Force max component initial, final = 0.279552 2.70075e-11 Final line search alpha, max atom move = 1 2.70075e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65442 | 0.65442 | 0.65442 | 0.0 | 85.00 Neigh | 0.028608 | 0.028608 | 0.028608 | 0.0 | 3.72 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 2.84 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.10 Other | | 0.06412 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 248676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248676 -388.99778 -388.99778 -211.99869 -217.44658 -81.772788 -336.77672 -388.99778 0 248700 -388.99987 -388.99987 -1.118985 -15.046902 -20.682826 32.372773 -388.99987 0 248800 -389.00019 -389.00019 -3.1076052 -4.3761067 -2.5385565 -2.4081524 -389.00019 0 248900 -389.0002 -389.0002 -0.8425844 -0.88397476 -0.43505399 -1.2087244 -389.0002 0 249000 -389.0002 -389.0002 -1.4087752 -1.6527476 -1.9006712 -0.67290678 -389.0002 0 249100 -389.0002 -389.0002 0.019506118 0.1042176 -0.071606987 0.025907738 -389.0002 0 249200 -389.0002 -389.0002 -0.00056871492 -0.00047895838 -0.00057461908 -0.0006525673 -389.0002 0 249300 -389.0002 -389.0002 -1.6037333e-05 -1.149904e-05 -1.0749365e-05 -2.5863596e-05 -389.0002 0 249400 -389.0002 -389.0002 -1.3471941e-06 -1.2632508e-06 -1.3523969e-06 -1.4259345e-06 -389.0002 0 249500 -389.0002 -389.0002 5.50925e-10 3.5888445e-09 1.4703312e-09 -3.4064007e-09 -389.0002 0 249600 -389.0002 -389.0002 4.7865072e-09 6.0234896e-09 4.5032281e-09 3.8328038e-09 -389.0002 0 249617 -389.0002 -389.0002 -7.3567249e-09 -1.6920083e-08 -2.9397153e-10 -4.8561204e-09 -389.0002 0 Loop time of 0.927595 on 1 procs for 941 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 = -388.997776033 -389.000203704 -389.000203704 Force two-norm initial, final = 0.50599 2.21275e-11 Force max component initial, final = 0.408492 2.05162e-11 Final line search alpha, max atom move = 1 2.05162e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78614 | 0.78614 | 0.78614 | 0.0 | 84.75 Neigh | 0.035813 | 0.035813 | 0.035813 | 0.0 | 3.86 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 2.89 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.10 Other | | 0.07762 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 249617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249617 -388.99079 -388.99079 -276.115 -279.12635 -103.41861 -445.80003 -388.99079 0 249700 -388.99526 -388.99526 -7.3263209 -1.8875657 -9.3003895 -10.791007 -388.99526 0 249800 -388.99541 -388.99541 -1.8828754 0.16211691 -4.5455628 -1.2651804 -388.99541 0 249900 -388.99541 -388.99541 -0.43288265 -0.14024639 -0.48221505 -0.67618649 -388.99541 0 250000 -388.99541 -388.99541 -0.025455036 0.087846366 -0.061938682 -0.10227279 -388.99541 0 250100 -388.99541 -388.99541 0.50745989 0.46395961 0.59917045 0.45924962 -388.99541 0 250200 -388.99541 -388.99541 0.038801202 0.026281926 0.046587236 0.043534443 -388.99541 0 250300 -388.99541 -388.99541 0.0072840552 -0.0081026712 0.023396669 0.0065581673 -388.99541 0 250400 -388.99541 -388.99541 4.4801017e-05 4.4892918e-05 7.4007152e-05 1.5502982e-05 -388.99541 0 250500 -388.99541 -388.99541 7.9181085e-06 1.2219144e-05 2.9650114e-06 8.5701698e-06 -388.99541 0 250600 -388.99541 -388.99541 -6.7423587e-09 2.4642639e-08 -6.6933599e-08 2.2063884e-08 -388.99541 0 250665 -388.99541 -388.99541 8.0428961e-10 2.101596e-09 8.2252146e-10 -5.1124863e-10 -388.99541 0 Loop time of 1.05879 on 1 procs for 1048 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99079187 -388.995411269 -388.995411269 Force two-norm initial, final = 0.663321 8.2408e-12 Force max component initial, final = 0.540491 2.54672e-12 Final line search alpha, max atom move = 1 2.54672e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90427 | 0.90427 | 0.90427 | 0.0 | 85.41 Neigh | 0.033884 | 0.033884 | 0.033884 | 0.0 | 3.20 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 2.83 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.10 Other | | 0.08941 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 78 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 : 250665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250665 -388.99503 -388.99503 -336.3929 -326.162 -127.33852 -555.67817 -388.99503 0 250700 -389.00202 -389.00202 -69.115095 49.157648 -144.81445 -111.68849 -389.00202 0 250800 -389.00267 -389.00267 -4.6119129 -2.788024 -2.6903244 -8.3573904 -389.00267 0 250900 -389.00269 -389.00269 0.28478246 -1.3577055 1.8987514 0.31330145 -389.00269 0 251000 -389.00269 -389.00269 -0.37636778 0.13045607 -0.059884233 -1.1996752 -389.00269 0 251100 -389.00269 -389.00269 -0.096370613 -0.051936587 -0.16841509 -0.068760165 -389.00269 0 251200 -389.00269 -389.00269 0.026579016 0.038802887 0.028912267 0.012021895 -389.00269 0 251300 -389.00269 -389.00269 0.00036835195 0.00032606469 0.00013179205 0.00064719913 -389.00269 0 251400 -389.00269 -389.00269 1.0396158e-07 2.5883605e-06 -3.2979329e-06 1.0214572e-06 -389.00269 0 251477 -389.00269 -389.00269 4.7579577e-09 7.5947028e-09 1.2482891e-09 5.4308813e-09 -389.00269 0 Loop time of 0.816004 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995028535 -389.002693627 -389.002693627 Force two-norm initial, final = 0.81339 1.68116e-11 Force max component initial, final = 0.673281 9.19557e-12 Final line search alpha, max atom move = 1 9.19557e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6869 | 0.6869 | 0.6869 | 0.0 | 84.18 Neigh | 0.037562 | 0.037562 | 0.037562 | 0.0 | 4.60 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 2.87 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.10 Other | | 0.06714 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 251477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251477 -389.01868 -389.01868 -384.23852 -349.68164 -150.32487 -652.70904 -389.01868 0 251500 -389.02684 -389.02684 28.084552 14.989403 41.469739 27.794515 -389.02684 0 251600 -389.02945 -389.02945 -23.423553 -13.498893 -34.701734 -22.070033 -389.02945 0 251700 -389.02948 -389.02948 0.12202075 0.10401927 0.39202378 -0.12998081 -389.02948 0 251800 -389.02948 -389.02948 -0.41894776 -0.27089778 -0.61476686 -0.37117863 -389.02948 0 251900 -389.02948 -389.02948 0.44313299 -0.077542491 0.77615494 0.63078652 -389.02948 0 252000 -389.02948 -389.02948 0.0012895753 0.0019324871 0.00091390263 0.0010223362 -389.02948 0 252100 -389.02948 -389.02948 4.1535498e-07 -9.2562923e-07 1.0499825e-05 -8.3281313e-06 -389.02948 0 252200 -389.02948 -389.02948 -1.1234762e-07 -1.2366562e-07 -1.0405435e-07 -1.0932289e-07 -389.02948 0 252300 -389.02948 -389.02948 -7.1444171e-09 -1.9842264e-08 -1.2486944e-08 1.0895957e-08 -389.02948 0 252400 -389.02948 -389.02948 2.1701176e-09 2.1491228e-09 1.2180279e-09 3.1432021e-09 -389.02948 0 Loop time of 0.950851 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018677131 -389.029476777 -389.029476777 Force two-norm initial, final = 0.936766 5.17888e-12 Force max component initial, final = 0.790185 3.80536e-12 Final line search alpha, max atom move = 1 3.80536e-12 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80688 | 0.80688 | 0.80688 | 0.0 | 84.86 Neigh | 0.035139 | 0.035139 | 0.035139 | 0.0 | 3.70 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 2.88 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.0803 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 252400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252400 -389.06747 -389.06747 -407.77303 -340.4549 -166.79468 -716.06952 -389.06747 0 252500 -389.07984 -389.07984 -27.966263 -38.278253 -36.979125 -8.6414118 -389.07984 0 252600 -389.07992 -389.07992 -0.34087943 -0.40751928 -0.70586333 0.090744323 -389.07992 0 252700 -389.07993 -389.07993 -3.6769635 -4.8414088 -1.409892 -4.7795896 -389.07993 0 252800 -389.07993 -389.07993 -0.12384646 -0.14072385 -0.13808387 -0.092731669 -389.07993 0 252900 -389.07993 -389.07993 -0.015107711 -0.016667414 -0.015010091 -0.013645628 -389.07993 0 253000 -389.07993 -389.07993 0.0016930866 0.0022788044 0.0014984192 0.0013020361 -389.07993 0 253100 -389.07993 -389.07993 -5.0156785e-05 -0.00036691097 6.9093484e-06 0.00020953127 -389.07993 0 253165 -389.07993 -389.07993 -1.4740862e-05 9.3678089e-06 -2.31902e-05 -3.0400196e-05 -389.07993 0 Loop time of 0.780912 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.067467397 -389.079928939 -389.079928939 Force two-norm initial, final = 1.00583 4.78558e-08 Force max component initial, final = 0.866026 3.67694e-08 Final line search alpha, max atom move = 1 3.67694e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64046 | 0.64046 | 0.64046 | 0.0 | 82.01 Neigh | 0.053846 | 0.053846 | 0.053846 | 0.0 | 6.90 Comm | 0.02362 | 0.02362 | 0.02362 | 0.0 | 3.02 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.06207 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 253165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253165 -389.14017 -389.14017 -399.55384 -298.1021 -171.38211 -729.17733 -389.14017 0 253200 -389.15004 -389.15004 -94.672911 51.632483 -214.13012 -121.5211 -389.15004 0 253300 -389.15186 -389.15186 10.403666 8.6558297 11.999455 10.555712 -389.15186 0 253400 -389.15189 -389.15189 -3.3217679 -1.7173967 -5.3699919 -2.8779151 -389.15189 0 253500 -389.15189 -389.15189 -1.5354562 -1.7131826 -2.5070025 -0.38618359 -389.15189 0 253600 -389.1519 -389.1519 0.38741927 0.32866276 0.57604017 0.25755488 -389.1519 0 253700 -389.1519 -389.1519 0.17754373 -0.35879585 0.17329132 0.71813573 -389.1519 0 253800 -389.1519 -389.1519 0.21501976 0.17725563 0.21573195 0.25207171 -389.1519 0 253900 -389.1519 -389.1519 0.038816659 0.029058281 0.031452206 0.055939489 -389.1519 0 254000 -389.1519 -389.1519 0.0015434177 0.019288101 0.0087986357 -0.023456484 -389.1519 0 254100 -389.1519 -389.1519 0.00019644081 0.0003401908 -0.00047821568 0.00072734729 -389.1519 0 254200 -389.1519 -389.1519 0.00016118696 0.00047840655 -9.6962398e-05 0.00010211673 -389.1519 0 254300 -389.1519 -389.1519 -4.487271e-09 -3.4043896e-08 8.9720817e-09 1.1610001e-08 -389.1519 0 254347 -389.1519 -389.1519 2.5036352e-09 2.3628939e-09 -7.7604647e-10 5.9240581e-09 -389.1519 0 Loop time of 1.19504 on 1 procs for 1182 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140165602 -389.151897848 -389.151897848 Force two-norm initial, final = 1.00197 1.10125e-11 Force max component initial, final = 0.880965 7.1582e-12 Final line search alpha, max atom move = 1 7.1582e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 84.26 Neigh | 0.052563 | 0.052563 | 0.052563 | 0.0 | 4.40 Comm | 0.034453 | 0.034453 | 0.034453 | 0.0 | 2.88 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.10 Other | | 0.0997 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 115 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 : 254347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254347 -389.22807 -389.22807 -363.3526 -236.33455 -162.39021 -691.33304 -389.22807 0 254400 -389.23674 -389.23674 2.928154 4.2441142 0.021849855 4.5184978 -389.23674 0 254500 -389.23737 -389.23737 0.96037221 0.16466019 2.9751246 -0.25866811 -389.23737 0 254600 -389.23738 -389.23738 2.202311 2.5841105 -0.5892732 4.6120958 -389.23738 0 254700 -389.23738 -389.23738 5.5893714 4.4769319 8.6727199 3.6184624 -389.23738 0 254800 -389.23738 -389.23738 -0.13504839 0.31882576 0.096736181 -0.82070712 -389.23738 0 254900 -389.23738 -389.23738 0.014894447 0.0010339069 0.035263141 0.0083862934 -389.23738 0 255000 -389.23738 -389.23738 0.00015352351 -0.00064024521 0.0014541274 -0.00035331162 -389.23738 0 255100 -389.23738 -389.23738 -2.9638913e-05 -3.7536994e-05 -2.4087468e-05 -2.7292278e-05 -389.23738 0 255124 -389.23738 -389.23738 -7.7402273e-09 -1.754404e-07 1.6765282e-07 -1.5433103e-08 -389.23738 0 Loop time of 0.785477 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228066825 -389.23738197 -389.23738197 Force two-norm initial, final = 0.930782 2.61894e-09 Force max component initial, final = 0.834456 5.11903e-10 Final line search alpha, max atom move = 1 5.11903e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65032 | 0.65032 | 0.65032 | 0.0 | 82.79 Neigh | 0.047682 | 0.047682 | 0.047682 | 0.0 | 6.07 Comm | 0.023205 | 0.023205 | 0.023205 | 0.0 | 2.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.09 Other | | 0.06337 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 255124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255124 -389.31928 -389.31928 -310.63011 -173.94793 -142.26351 -615.67888 -389.31928 0 255200 -389.3256 -389.3256 -47.753843 -26.44881 -89.197864 -27.614855 -389.3256 0 255300 -389.32576 -389.32576 -1.6854069 -1.9059891 -1.5743282 -1.5759034 -389.32576 0 255400 -389.32576 -389.32576 -1.4046271 -1.3740892 -0.87068029 -1.9691117 -389.32576 0 255500 -389.32576 -389.32576 -0.97924299 -3.0694537 -1.9502273 2.0819521 -389.32576 0 255600 -389.32576 -389.32576 0.24807562 -0.053397705 0.25609527 0.5415293 -389.32576 0 255700 -389.32576 -389.32576 0.094150739 0.27626363 0.0286124 -0.022423818 -389.32576 0 255800 -389.32576 -389.32576 0.047563465 0.09560615 0.044333389 0.0027508577 -389.32576 0 255900 -389.32576 -389.32576 -0.0030758153 -0.020254624 -0.0028838128 0.013910991 -389.32576 0 256000 -389.32576 -389.32576 -2.8882344e-05 -3.5253314e-05 -2.5060613e-06 -4.8887657e-05 -389.32576 0 256100 -389.32576 -389.32576 -1.2660897e-06 -1.3024047e-06 4.5331983e-07 -2.9491841e-06 -389.32576 0 256200 -389.32576 -389.32576 -7.6904352e-08 -1.1423338e-07 -1.0490798e-07 -1.1571697e-08 -389.32576 0 256300 -389.32576 -389.32576 -7.9787364e-09 2.5705433e-08 -4.7836648e-08 -1.8049947e-09 -389.32576 0 256335 -389.32576 -389.32576 -1.9156345e-08 -1.8676647e-08 -1.5444039e-08 -2.334835e-08 -389.32576 0 Loop time of 1.18564 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319282768 -389.325763333 -389.325763333 Force two-norm initial, final = 0.814784 4.6336e-11 Force max component initial, final = 0.742564 2.8166e-11 Final line search alpha, max atom move = 1 2.8166e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 84.73 Neigh | 0.046817 | 0.046817 | 0.046817 | 0.0 | 3.95 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 2.89 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.10 Other | | 0.09854 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 104 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 : 256335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256335 -389.40292 -389.40292 -253.00744 -125.28484 -115.21965 -518.51784 -389.40292 0 256400 -389.40682 -389.40682 2.0734132 -6.9685092 9.9027419 3.286007 -389.40682 0 256500 -389.40694 -389.40694 0.65021031 3.8678063 -0.10683898 -1.8103364 -389.40694 0 256600 -389.40694 -389.40694 -0.24304172 -0.25139764 -0.27719793 -0.20052958 -389.40694 0 256700 -389.40694 -389.40694 0.020286743 0.024782002 0.01934599 0.016732238 -389.40694 0 256800 -389.40694 -389.40694 4.9567099e-06 -1.4281161e-05 0.0010579486 -0.0010287973 -389.40694 0 256900 -389.40694 -389.40694 7.7063021e-08 -2.2967777e-06 8.3872568e-07 1.689241e-06 -389.40694 0 257000 -389.40694 -389.40694 -3.6209688e-08 -9.0956629e-08 -1.9844985e-10 -1.7473986e-08 -389.40694 0 257100 -389.40694 -389.40694 -5.3962675e-09 -2.3676867e-09 -2.0339641e-09 -1.1787152e-08 -389.40694 0 257162 -389.40694 -389.40694 5.49137e-09 1.2089625e-08 -2.1155918e-10 4.596044e-09 -389.40694 0 Loop time of 0.825172 on 1 procs for 827 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 = -389.402918607 -389.406944851 -389.406944851 Force two-norm initial, final = 0.67728 1.76024e-11 Force max component initial, final = 0.625007 1.45635e-11 Final line search alpha, max atom move = 1 1.45635e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6933 | 0.6933 | 0.6933 | 0.0 | 84.02 Neigh | 0.03769 | 0.03769 | 0.03769 | 0.0 | 4.57 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 2.96 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.06881 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 257162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257162 -389.47094 -389.47094 -197.64838 -96.388522 -85.190252 -411.36635 -389.47094 0 257200 -389.47293 -389.47293 -13.152161 -12.226249 -16.065183 -11.165051 -389.47293 0 257300 -389.47314 -389.47314 -3.4804598 -1.9826181 -3.7221723 -4.7365888 -389.47314 0 257400 -389.47314 -389.47314 -1.9289453 -1.1891352 -1.5144333 -3.0832673 -389.47314 0 257500 -389.47314 -389.47314 -0.78307429 -1.4988082 -0.040506962 -0.80990775 -389.47314 0 257600 -389.47315 -389.47315 -0.030059773 -0.11794681 -0.41143433 0.43920182 -389.47315 0 257700 -389.47315 -389.47315 0.31143448 0.32354555 0.25311563 0.35764227 -389.47315 0 257800 -389.47315 -389.47315 0.019803846 0.01977769 0.11143596 -0.071802109 -389.47315 0 257900 -389.47315 -389.47315 0.00039521798 -0.0004179273 -0.0010248888 0.0026284701 -389.47315 0 258000 -389.47315 -389.47315 3.1675773e-05 -0.0002939338 -0.00046162214 0.00085058325 -389.47315 0 258100 -389.47315 -389.47315 1.7932327e-06 1.8506942e-06 1.944562e-06 1.584442e-06 -389.47315 0 258200 -389.47315 -389.47315 -4.6320219e-08 -1.0121055e-07 -4.1305183e-08 3.5550726e-09 -389.47315 0 258230 -389.47315 -389.47315 3.7419211e-08 3.4628163e-08 5.5353519e-08 2.227595e-08 -389.47315 0 Loop time of 1.05394 on 1 procs for 1068 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470940474 -389.473145782 -389.473145782 Force two-norm initial, final = 0.533124 8.53105e-11 Force max component initial, final = 0.495631 6.66687e-11 Final line search alpha, max atom move = 1 6.66687e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89648 | 0.89648 | 0.89648 | 0.0 | 85.06 Neigh | 0.036695 | 0.036695 | 0.036695 | 0.0 | 3.48 Comm | 0.030487 | 0.030487 | 0.030487 | 0.0 | 2.89 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.10 Other | | 0.08905 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 83 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 : 258230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258230 -389.5184 -389.5184 -143.60672 -79.303806 -54.94449 -296.57187 -389.5184 0 258300 -389.51936 -389.51936 14.243955 14.158373 20.60521 7.9682805 -389.51936 0 258400 -389.51939 -389.51939 0.083452144 0.17952425 -0.066404902 0.13723708 -389.51939 0 258500 -389.51939 -389.51939 0.45438847 0.23928566 0.7920536 0.33182615 -389.51939 0 258600 -389.51939 -389.51939 -0.35090968 -0.33970973 -0.37298488 -0.34003443 -389.51939 0 258700 -389.51939 -389.51939 0.0018031356 0.0017182643 0.0019102455 0.0017808969 -389.51939 0 258800 -389.51939 -389.51939 0.00013754633 0.00018960037 0.00016451231 5.8526312e-05 -389.51939 0 258900 -389.51939 -389.51939 2.6749248e-07 2.4360542e-07 2.9094563e-07 2.679264e-07 -389.51939 0 259000 -389.51939 -389.51939 -9.5772494e-08 -1.5123858e-07 -1.1576043e-07 -2.0318474e-08 -389.51939 0 259063 -389.51939 -389.51939 -3.3993113e-09 -8.1294433e-09 1.1361383e-09 -3.2046288e-09 -389.51939 0 Loop time of 0.85408 on 1 procs for 833 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51840412 -389.519389481 -389.519389481 Force two-norm initial, final = 0.383915 1.57107e-11 Force max component initial, final = 0.357208 9.78874e-12 Final line search alpha, max atom move = 1 9.78874e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71773 | 0.71773 | 0.71773 | 0.0 | 84.04 Neigh | 0.039071 | 0.039071 | 0.039071 | 0.0 | 4.57 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 2.93 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.07121 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 259063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259063 -389.54313 -389.54313 -88.578677 -61.034827 -26.536082 -178.16512 -389.54313 0 259100 -389.54339 -389.54339 -3.1003152 3.2959653 -6.5602715 -6.0366394 -389.54339 0 259200 -389.54342 -389.54342 -0.78425312 -1.3077908 -0.065610221 -0.97935834 -389.54342 0 259300 -389.54342 -389.54342 -0.2268799 -0.2250235 -0.10412532 -0.35149087 -389.54342 0 259400 -389.54342 -389.54342 -0.2663293 -0.35027851 -0.13169888 -0.3170105 -389.54342 0 259500 -389.54342 -389.54342 0.00083745826 0.0012304471 0.00073985617 0.00054207154 -389.54342 0 259600 -389.54342 -389.54342 -8.8123967e-05 0.00021522987 0.00033344633 -0.0008130481 -389.54342 0 259700 -389.54342 -389.54342 -1.540172e-06 -1.7569721e-06 -1.7749153e-06 -1.0886287e-06 -389.54342 0 259800 -389.54342 -389.54342 -1.7264017e-07 -9.3100872e-09 -3.3083592e-07 -1.777745e-07 -389.54342 0 259900 -389.54342 -389.54342 -1.2581633e-08 -7.6493236e-08 -5.0866456e-08 8.9614793e-08 -389.54342 0 260000 -389.54342 -389.54342 -1.606106e-09 2.1961231e-09 -4.4828138e-09 -2.5316272e-09 -389.54342 0 260027 -389.54342 -389.54342 1.1862199e-08 1.8866264e-08 1.125177e-08 5.4685639e-09 -389.54342 0 Loop time of 0.965807 on 1 procs for 964 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.54313306 -389.543421163 -389.543421163 Force two-norm initial, final = 0.232432 2.78828e-11 Force max component initial, final = 0.214546 2.27154e-11 Final line search alpha, max atom move = 1 2.27154e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83009 | 0.83009 | 0.83009 | 0.0 | 85.95 Neigh | 0.024733 | 0.024733 | 0.024733 | 0.0 | 2.56 Comm | 0.027251 | 0.027251 | 0.027251 | 0.0 | 2.82 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.10 Other | | 0.08254 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 260027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260027 -389.54548 -389.54548 -30.62016 -31.716596 -1.2699435 -58.873941 -389.54548 0 260100 -389.5455 -389.5455 -0.52915347 -0.44927221 -0.62124732 -0.51694088 -389.5455 0 260200 -389.5455 -389.5455 -0.19403498 0.1077496 -0.30883364 -0.38102088 -389.5455 0 260300 -389.5455 -389.5455 -0.078671603 -0.050859042 -0.070185771 -0.11497 -389.5455 0 260400 -389.5455 -389.5455 -0.18799879 -0.2583982 -0.35076219 0.045164004 -389.5455 0 260500 -389.5455 -389.5455 -0.00060825478 -0.00059267364 -0.00094706232 -0.00028502839 -389.5455 0 260600 -389.5455 -389.5455 1.0562586e-05 9.4104637e-05 1.1869047e-05 -7.4285926e-05 -389.5455 0 260681 -389.5455 -389.5455 -3.1133575e-05 -3.4301434e-05 -1.9380999e-05 -3.9718293e-05 -389.5455 0 Loop time of 0.634915 on 1 procs for 654 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 = -389.545480961 -389.545499546 -389.545499546 Force two-norm initial, final = 0.0808186 6.73817e-08 Force max component initial, final = 0.0708868 4.78235e-08 Final line search alpha, max atom move = 1 4.78235e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55444 | 0.55444 | 0.55444 | 0.0 | 87.33 Neigh | 0.0073857 | 0.0073857 | 0.0073857 | 0.0 | 1.16 Comm | 0.017281 | 0.017281 | 0.017281 | 0.0 | 2.72 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.10 Other | | 0.05501 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260681 -389.52795 -389.52795 25.613962 4.0996322 18.626784 54.115471 -389.52795 0 260700 -389.52803 -389.52803 -1.1335607 0.18708356 0.68733479 -4.2751005 -389.52803 0 260800 -389.52804 -389.52804 0.33067008 0.34003441 0.38108527 0.27089055 -389.52804 0 260900 -389.52804 -389.52804 0.89751374 0.6783272 1.3264243 0.6877897 -389.52804 0 261000 -389.52804 -389.52804 0.25830098 0.58252686 -0.23889533 0.4312714 -389.52804 0 261100 -389.52804 -389.52804 -0.056777363 -0.055521497 -0.083826336 -0.030984255 -389.52804 0 261200 -389.52804 -389.52804 -0.09887905 0.037945173 -0.11241184 -0.22217048 -389.52804 0 261300 -389.52804 -389.52804 -0.043522933 -0.15340291 -0.017546557 0.040380671 -389.52804 0 261334 -389.52804 -389.52804 -0.019517929 -0.015916203 -0.016619509 -0.026018077 -389.52804 0 Loop time of 0.646046 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527953145 -389.528037191 -389.528037191 Force two-norm initial, final = 0.0756184 5.23454e-05 Force max component initial, final = 0.0651547 3.13249e-05 Final line search alpha, max atom move = 1 3.13249e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5648 | 0.5648 | 0.5648 | 0.0 | 87.42 Neigh | 0.0073335 | 0.0073335 | 0.0073335 | 0.0 | 1.14 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 2.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.10 Other | | 0.05508 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 261334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261334 -389.48866 -389.48866 114.65279 47.298899 63.371567 233.28792 -389.48866 0 261400 -389.48926 -389.48926 -0.12879962 -0.30540073 -5.4077672 5.3267691 -389.48926 0 261500 -389.48928 -389.48928 -0.1850991 -0.45010636 -0.18115174 0.075960801 -389.48928 0 261600 -389.48928 -389.48928 -0.40291816 -0.51111837 0.075882537 -0.77351865 -389.48928 0 261700 -389.48928 -389.48928 0.054552516 0.050433399 0.076548834 0.036675315 -389.48928 0 261800 -389.48929 -389.48929 -0.023591089 -0.01981929 -0.02404241 -0.026911567 -389.48929 0 261900 -389.48929 -389.48929 -7.6763115e-05 4.0189526e-05 1.3653877e-05 -0.00028413275 -389.48929 0 262000 -389.48929 -389.48929 7.5630526e-08 5.8796902e-07 2.5273489e-07 -6.1381233e-07 -389.48929 0 262100 -389.48929 -389.48929 1.1281588e-07 1.3806463e-07 9.6981263e-08 1.0340173e-07 -389.48929 0 262131 -389.48929 -389.48929 2.2616213e-09 -1.4437252e-10 3.7099084e-09 3.2193279e-09 -389.48929 0 Loop time of 0.798738 on 1 procs for 797 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.488662293 -389.489285025 -389.489285025 Force two-norm initial, final = 0.303656 7.97807e-12 Force max component initial, final = 0.280888 4.46776e-12 Final line search alpha, max atom move = 1 4.46776e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67576 | 0.67576 | 0.67576 | 0.0 | 84.60 Neigh | 0.033602 | 0.033602 | 0.033602 | 0.0 | 4.21 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 2.85 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.10 Other | | 0.06566 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 262131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262131 -389.45081 -389.45081 84.558049 50.719334 28.032221 174.92259 -389.45081 0 262200 -389.45134 -389.45134 6.6336988 14.107727 -0.66790179 6.4612707 -389.45134 0 262300 -389.45135 -389.45135 -0.053536625 -0.19566334 0.0010991096 0.033954353 -389.45135 0 262400 -389.45135 -389.45135 -0.12471707 -0.22241387 -0.14063367 -0.011103682 -389.45135 0 262500 -389.45135 -389.45135 -0.0015404877 0.32754884 -0.098076453 -0.23409385 -389.45135 0 262600 -389.45135 -389.45135 -0.0063737779 -0.0070245126 -0.0044075452 -0.0076892759 -389.45135 0 262700 -389.45135 -389.45135 0.00065241291 -0.001399728 0.00066907693 0.0026878897 -389.45135 0 262717 -389.45135 -389.45135 -0.00093392679 -0.00082951409 -0.0010289885 -0.00094327775 -389.45135 0 Loop time of 0.575475 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450811694 -389.451345691 -389.451345691 Force two-norm initial, final = 0.232027 1.9593e-06 Force max component initial, final = 0.21065 1.2394e-06 Final line search alpha, max atom move = 1 1.2394e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48737 | 0.48737 | 0.48737 | 0.0 | 84.69 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 4.27 Comm | 0.016225 | 0.016225 | 0.016225 | 0.0 | 2.82 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.05 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.09 Other | | 0.0465 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 262717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262717 -389.40356 -389.40356 124.26723 84.244081 33.288321 255.26929 -389.40356 0 262800 -389.40454 -389.40454 8.5799691 8.4517633 11.781114 5.5070302 -389.40454 0 262900 -389.40455 -389.40455 -0.14083068 -0.60626796 1.195443 -1.0116671 -389.40455 0 263000 -389.40455 -389.40455 -0.052947072 0.014697797 -0.15471538 -0.018823629 -389.40455 0 263100 -389.40455 -389.40455 -0.0037183351 0.0089224067 -0.0025204513 -0.017556961 -389.40455 0 263200 -389.40455 -389.40455 -0.026650366 -0.024981356 -0.018489778 -0.036479964 -389.40455 0 263300 -389.40455 -389.40455 0.013799929 0.013354357 0.013528755 0.014516677 -389.40455 0 263400 -389.40455 -389.40455 -0.0012468146 -0.0012854871 -0.0014879707 -0.00096698609 -389.40455 0 263500 -389.40455 -389.40455 -2.2743974e-08 -5.0533901e-08 -7.1765111e-09 -1.052151e-08 -389.40455 0 263600 -389.40455 -389.40455 2.2120656e-08 7.285711e-09 3.3551248e-08 2.5525009e-08 -389.40455 0 263654 -389.40455 -389.40455 3.1323986e-09 1.4334984e-09 4.3796411e-09 3.5840563e-09 -389.40455 0 Loop time of 0.924577 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 = -389.403564941 -389.404550964 -389.404550964 Force two-norm initial, final = 0.337319 1.00223e-11 Force max component initial, final = 0.307448 5.27655e-12 Final line search alpha, max atom move = 1 5.27655e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79162 | 0.79162 | 0.79162 | 0.0 | 85.62 Neigh | 0.028669 | 0.028669 | 0.028669 | 0.0 | 3.10 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 2.82 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.10 Other | | 0.0771 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 263654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263654 -389.35317 -389.35317 154.33026 112.40961 34.709119 315.87204 -389.35317 0 263700 -389.35445 -389.35445 -2.5112551 -7.8176713 11.755943 -11.472037 -389.35445 0 263800 -389.35457 -389.35457 4.9274592 8.043505 0.069595868 6.6692767 -389.35457 0 263900 -389.35457 -389.35457 0.46382699 0.19349071 0.96849885 0.22949141 -389.35457 0 264000 -389.35457 -389.35457 0.42370283 0.75656101 0.27169359 0.24285389 -389.35457 0 264100 -389.35457 -389.35457 -0.13048248 -0.32433753 0.14210494 -0.20921484 -389.35457 0 264200 -389.35457 -389.35457 -0.064364456 -0.089924145 -0.040890223 -0.062278999 -389.35457 0 264300 -389.35457 -389.35457 -0.012742631 -0.0075171825 -0.0044108071 -0.026299903 -389.35457 0 264400 -389.35457 -389.35457 0.0021924934 0.0026475819 0.0020976616 0.0018322369 -389.35457 0 264441 -389.35457 -389.35457 2.599252e-07 3.9496215e-05 -3.6829558e-06 -3.5033484e-05 -389.35457 0 Loop time of 0.778101 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353168042 -389.354573171 -389.354573171 Force two-norm initial, final = 0.417217 4.98935e-07 Force max component initial, final = 0.380516 1.01887e-07 Final line search alpha, max atom move = 1 1.01887e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66114 | 0.66114 | 0.66114 | 0.0 | 84.97 Neigh | 0.029723 | 0.029723 | 0.029723 | 0.0 | 3.82 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 2.85 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.09 Other | | 0.06417 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 264441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264441 -389.30504 -389.30504 173.4001 132.30965 33.76125 354.12941 -389.30504 0 264500 -389.30664 -389.30664 6.8500158 8.8354872 -0.50883727 12.223398 -389.30664 0 264600 -389.30671 -389.30671 -2.1331297 -3.9204764 -0.59729135 -1.8816213 -389.30671 0 264700 -389.30671 -389.30671 -2.6453843 -3.0394071 -3.3733921 -1.5233538 -389.30671 0 264800 -389.30672 -389.30672 -1.0172074 0.36805461 -0.35956714 -3.0601096 -389.30672 0 264900 -389.30672 -389.30672 0.19210855 0.34752856 0.53571228 -0.30691518 -389.30672 0 265000 -389.30672 -389.30672 0.043430279 0.10441876 0.03703637 -0.011164289 -389.30672 0 265100 -389.30672 -389.30672 0.16062865 0.26648403 0.14135164 0.074050283 -389.30672 0 265200 -389.30672 -389.30672 -0.0013207945 -0.00097268578 -0.0013363331 -0.0016533647 -389.30672 0 265300 -389.30672 -389.30672 2.7651521e-06 -1.5841115e-06 2.8972141e-06 6.9823538e-06 -389.30672 0 265400 -389.30672 -389.30672 9.3270319e-07 8.9611848e-07 1.0417319e-06 8.6025917e-07 -389.30672 0 265422 -389.30672 -389.30672 1.4269793e-07 2.4678344e-07 -4.0463387e-07 5.8594421e-07 -389.30672 0 Loop time of 0.967777 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305043494 -389.306718236 -389.306718236 Force two-norm initial, final = 0.467648 9.11939e-10 Force max component initial, final = 0.426716 7.05953e-10 Final line search alpha, max atom move = 1 7.05953e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81623 | 0.81623 | 0.81623 | 0.0 | 84.34 Neigh | 0.041894 | 0.041894 | 0.041894 | 0.0 | 4.33 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 2.91 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.10 Other | | 0.08032 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 265422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265422 -389.26358 -389.26358 179.43457 140.11464 31.530048 366.65901 -389.26358 0 265500 -389.26519 -389.26519 9.8978161 13.47162 7.2658969 8.9559318 -389.26519 0 265600 -389.26527 -389.26527 0.11835292 -0.013848751 0.29331769 0.075589828 -389.26527 0 265700 -389.26527 -389.26527 0.089189604 0.087987024 0.13107915 0.048502634 -389.26527 0 265800 -389.26527 -389.26527 0.0027302064 -0.048389469 0.027498798 0.029081289 -389.26527 0 265900 -389.26527 -389.26527 -3.8367525e-05 -0.00012326142 0.00013348592 -0.00012532708 -389.26527 0 266000 -389.26527 -389.26527 -1.9000081e-05 -1.8504965e-05 -1.3626874e-05 -2.4868405e-05 -389.26527 0 266100 -389.26527 -389.26527 3.512976e-09 1.0072439e-08 3.0442272e-09 -2.5777388e-09 -389.26527 0 266200 -389.26527 -389.26527 -1.4148652e-08 -1.7662497e-09 -2.4459029e-08 -1.6220676e-08 -389.26527 0 266216 -389.26527 -389.26527 -1.0118691e-08 7.0095213e-09 -2.111689e-08 -1.6248704e-08 -389.26527 0 Loop time of 0.773569 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 = -389.263575858 -389.26527043 -389.26527043 Force two-norm initial, final = 0.483303 3.33446e-11 Force max component initial, final = 0.441951 2.54677e-11 Final line search alpha, max atom move = 1 2.54677e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65676 | 0.65676 | 0.65676 | 0.0 | 84.90 Neigh | 0.030676 | 0.030676 | 0.030676 | 0.0 | 3.97 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 2.86 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.06309 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 266216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266216 -389.23161 -389.23161 170.64143 131.93225 28.809694 351.18233 -389.23161 0 266300 -389.23302 -389.23302 -2.4279306 -9.9420507 4.0139033 -1.3556445 -389.23302 0 266400 -389.23303 -389.23303 1.8850464 3.7648543 1.2455608 0.64472421 -389.23303 0 266500 -389.23303 -389.23303 0.44649562 0.62807851 0.57873419 0.13267415 -389.23303 0 266600 -389.23303 -389.23303 -0.83413486 -0.68759464 -0.88940016 -0.92540978 -389.23303 0 266700 -389.23304 -389.23304 0.0083637034 0.010229136 0.0080017604 0.0068602141 -389.23304 0 266800 -389.23304 -389.23304 -0.00040327044 -0.00043549301 -0.00036428129 -0.00041003702 -389.23304 0 266809 -389.23304 -389.23304 -3.3426416e-05 -3.9346742e-05 -2.0604926e-05 -4.032758e-05 -389.23304 0 Loop time of 0.615411 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231605244 -389.233035071 -389.233035071 Force two-norm initial, final = 0.46012 1.4861e-07 Force max component initial, final = 0.423438 4.86188e-08 Final line search alpha, max atom move = 1 4.86188e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51619 | 0.51619 | 0.51619 | 0.0 | 83.88 Neigh | 0.029268 | 0.029268 | 0.029268 | 0.0 | 4.76 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 2.93 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.09 Other | | 0.05118 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 266809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266809 -389.21028 -389.21028 146.43052 105.16906 25.872127 308.25038 -389.21028 0 266900 -389.21123 -389.21123 7.5332458 6.4621597 13.368769 2.7688087 -389.21123 0 267000 -389.21124 -389.21124 -2.1368258 -1.3662849 -0.31853481 -4.7256577 -389.21124 0 267100 -389.21124 -389.21124 -0.0067802494 -0.019672055 -0.056433662 0.055764968 -389.21124 0 267200 -389.21124 -389.21124 1.4957171e-05 -1.713914e-05 1.6537088e-05 4.5473564e-05 -389.21124 0 267300 -389.21124 -389.21124 4.8604416e-06 4.9801996e-06 4.793988e-06 4.8071371e-06 -389.21124 0 267400 -389.21124 -389.21124 8.0111633e-09 1.1801676e-09 1.4172655e-08 8.6806675e-09 -389.21124 0 267451 -389.21124 -389.21124 1.1160484e-09 -6.3501901e-10 -1.3033879e-09 5.2865521e-09 -389.21124 0 Loop time of 0.641204 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210282323 -389.211243091 -389.211243091 Force two-norm initial, final = 0.398098 7.69177e-12 Force max component initial, final = 0.371794 6.37561e-12 Final line search alpha, max atom move = 1 6.37561e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55038 | 0.55038 | 0.55038 | 0.0 | 85.84 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 2.79 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 2.83 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05403 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 267451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267451 -389.19945 -389.19945 111.08882 63.379843 23.681728 246.2049 -389.19945 0 267500 -389.19989 -389.19989 -3.0852686 -4.7073747 -4.2998585 -0.24857257 -389.19989 0 267600 -389.19992 -389.19992 -1.4725723 -0.72099445 -1.7493122 -1.9474103 -389.19992 0 267700 -389.19993 -389.19993 -2.3134101 -2.8766622 -1.5911502 -2.4724179 -389.19993 0 267800 -389.19993 -389.19993 -1.0158236 -0.77248817 -2.0212389 -0.25374381 -389.19993 0 267900 -389.19994 -389.19994 -0.066362554 -0.081976121 -0.097925936 -0.019185605 -389.19994 0 268000 -389.19994 -389.19994 -0.0046920584 -0.004918322 -0.0046586309 -0.0044992223 -389.19994 0 268023 -389.19994 -389.19994 0.0010450314 0.0026648755 0.00053212424 -6.1905416e-05 -389.19994 0 Loop time of 0.592276 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 = -389.199454654 -389.199939155 -389.199939155 Force two-norm initial, final = 0.30991 3.45576e-06 Force max component initial, final = 0.297042 3.21571e-06 Final line search alpha, max atom move = 1 3.21571e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49684 | 0.49684 | 0.49684 | 0.0 | 83.89 Neigh | 0.029388 | 0.029388 | 0.029388 | 0.0 | 4.96 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 2.90 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.10 Other | | 0.04815 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 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 : 268023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268023 -389.19844 -389.19844 70.304533 14.20224 23.463099 173.24826 -389.19844 0 268100 -389.1986 -389.1986 2.6327061 6.2552493 2.894201 -1.2513321 -389.1986 0 268200 -389.19861 -389.19861 0.050866589 0.034729867 -0.0027372165 0.12060712 -389.19861 0 268300 -389.19861 -389.19861 -0.0014382615 -0.0024637135 -0.00067884914 -0.0011722219 -389.19861 0 268400 -389.19861 -389.19861 -1.964276e-09 1.1985456e-05 -2.3028057e-05 1.1036708e-05 -389.19861 0 268493 -389.19861 -389.19861 3.4747501e-09 1.4418174e-08 -1.8489717e-08 1.4495793e-08 -389.19861 0 Loop time of 0.450701 on 1 procs for 470 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 = -389.198438983 -389.198610474 -389.198610474 Force two-norm initial, final = 0.212646 3.46654e-11 Force max component initial, final = 0.209065 2.23162e-11 Final line search alpha, max atom move = 1 2.23162e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39257 | 0.39257 | 0.39257 | 0.0 | 87.10 Neigh | 0.0076194 | 0.0076194 | 0.0076194 | 0.0 | 1.69 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 2.84 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.09 Other | | 0.0372 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 268493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268493 -389.2065 -389.2065 28.809781 -34.901371 25.070727 96.259987 -389.2065 0 268500 -389.20658 -389.20658 -3.6789822 -6.5295947 -3.0567211 -1.4506308 -389.20658 0 268600 -389.20659 -389.20659 0.64867641 0.69362925 0.84663645 0.40576352 -389.20659 0 268700 -389.20659 -389.20659 0.92916099 1.4253192 0.71428142 0.64788237 -389.20659 0 268800 -389.20659 -389.20659 0.50226665 0.85862624 1.0314725 -0.38329879 -389.20659 0 268900 -389.20659 -389.20659 -0.11554295 -0.11518481 -0.12844444 -0.1029996 -389.20659 0 269000 -389.20659 -389.20659 -0.0012904506 -0.0013943559 -0.0021818001 -0.00029519584 -389.20659 0 269100 -389.20659 -389.20659 0.0063900584 0.0012547508 0.0077912488 0.010124176 -389.20659 0 269200 -389.20659 -389.20659 -0.00057529283 -0.00060126718 -0.00056207739 -0.00056253393 -389.20659 0 269300 -389.20659 -389.20659 2.2356819e-06 2.4349843e-06 1.8617115e-06 2.4103499e-06 -389.20659 0 269400 -389.20659 -389.20659 1.6311178e-09 -4.1280761e-09 -1.8356311e-10 9.2049927e-09 -389.20659 0 269405 -389.20659 -389.20659 -4.488128e-09 4.7854019e-09 -1.0398917e-08 -7.8508691e-09 -389.20659 0 Loop time of 0.888651 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206498895 -389.206594997 -389.206594997 Force two-norm initial, final = 0.131394 2.92406e-11 Force max component initial, final = 0.116175 1.25505e-11 Final line search alpha, max atom move = 1 1.25505e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78048 | 0.78048 | 0.78048 | 0.0 | 87.83 Neigh | 0.0079532 | 0.0079532 | 0.0079532 | 0.0 | 0.89 Comm | 0.023881 | 0.023881 | 0.023881 | 0.0 | 2.69 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.10 Other | | 0.07525 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 269405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269405 -389.22288 -389.22288 -9.3385344 -77.378231 27.81761 21.545017 -389.22288 0 269500 -389.22311 -389.22311 -0.20354737 -0.48956235 0.97242182 -1.0935016 -389.22311 0 269600 -389.22311 -389.22311 0.043942942 0.19850828 -0.24067198 0.17399252 -389.22311 0 269700 -389.22311 -389.22311 -0.11125276 -0.049729754 -0.12902929 -0.15499925 -389.22311 0 269800 -389.22311 -389.22311 -0.0021044535 -0.0017475426 -0.002470203 -0.0020956148 -389.22311 0 269900 -389.22311 -389.22311 2.3686679e-05 2.2589616e-05 2.1095382e-05 2.7375039e-05 -389.22311 0 270000 -389.22311 -389.22311 -3.5557304e-07 -4.2160014e-07 -3.0011313e-07 -3.4500586e-07 -389.22311 0 270053 -389.22311 -389.22311 4.974048e-10 1.012398e-09 3.5908458e-10 1.207318e-10 -389.22311 0 Loop time of 0.640221 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222881593 -389.223108459 -389.223108459 Force two-norm initial, final = 0.115158 5.79539e-12 Force max component initial, final = 0.0933897 1.28281e-12 Final line search alpha, max atom move = 1 1.28281e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55528 | 0.55528 | 0.55528 | 0.0 | 86.73 Neigh | 0.012782 | 0.012782 | 0.012782 | 0.0 | 2.00 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 2.76 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.05376 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 270053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270053 -389.24658 -389.24658 -41.809787 -109.60154 30.137888 -45.965705 -389.24658 0 270100 -389.24704 -389.24704 -0.85844196 0.40183145 1.2802473 -4.2574046 -389.24704 0 270200 -389.24704 -389.24704 0.21136394 0.19614253 0.38234885 0.055600428 -389.24704 0 270300 -389.24704 -389.24704 -0.079066295 0.1454453 -0.14487556 -0.23776862 -389.24704 0 270400 -389.24704 -389.24704 -0.0071659003 0.043903711 -0.0073891542 -0.058012257 -389.24704 0 270500 -389.24704 -389.24704 0.00020973475 -0.0008989822 0.00016049802 0.0013676884 -389.24704 0 270574 -389.24704 -389.24704 7.6926886e-08 7.0449726e-06 7.6753223e-06 -1.4489514e-05 -389.24704 0 Loop time of 0.476711 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246583472 -389.247042738 -389.247042738 Force two-norm initial, final = 0.163056 2.50057e-08 Force max component initial, final = 0.132275 1.74862e-08 Final line search alpha, max atom move = 1 1.74862e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4205 | 0.4205 | 0.4205 | 0.0 | 88.21 Neigh | 0.0032179 | 0.0032179 | 0.0032179 | 0.0 | 0.68 Comm | 0.01286 | 0.01286 | 0.01286 | 0.0 | 2.70 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.09 Other | | 0.0396 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 270574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270574 -389.276 -389.276 -66.833117 -129.38973 31.11543 -102.22505 -389.276 0 270600 -389.27664 -389.27664 2.2650142 -1.7786597 7.3318386 1.2418636 -389.27664 0 270700 -389.27666 -389.27666 2.7447356 5.5830542 2.9526657 -0.30151321 -389.27666 0 270800 -389.27666 -389.27666 1.056696 0.075072912 2.8044605 0.29055464 -389.27666 0 270900 -389.27666 -389.27666 1.7913268 -0.060012548 1.1483852 4.2856076 -389.27666 0 271000 -389.27667 -389.27667 -0.21167154 -0.21340956 -0.25254046 -0.1690646 -389.27667 0 271093 -389.27667 -389.27667 -7.5230273e-05 0.00048590896 -0.00021478696 -0.00049681281 -389.27667 0 Loop time of 0.543433 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27599625 -389.27666667 -389.27666667 Force two-norm initial, final = 0.217205 1.76944e-06 Force max component initial, final = 0.15614 5.9951e-07 Final line search alpha, max atom move = 1 5.9951e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45597 | 0.45597 | 0.45597 | 0.0 | 83.91 Neigh | 0.026143 | 0.026143 | 0.026143 | 0.0 | 4.81 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 2.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.09 Other | | 0.04515 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 53 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 : 271093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271093 -389.30864 -389.30864 -81.690454 -134.04276 30.679369 -141.70797 -389.30864 0 271100 -389.30918 -389.30918 -9.3852562 -3.2365637 -16.101159 -8.8180456 -389.30918 0 271200 -389.30939 -389.30939 -2.7020956 -3.5742017 -1.6390265 -2.8930587 -389.30939 0 271300 -389.30939 -389.30939 -0.82705661 -0.11507732 -0.94800472 -1.4180878 -389.30939 0 271400 -389.3094 -389.3094 -1.383466 -0.79992456 -0.97147394 -2.3789995 -389.3094 0 271500 -389.3094 -389.3094 -0.052096676 -0.084467841 -0.044478795 -0.027343393 -389.3094 0 271600 -389.3094 -389.3094 0.0064605996 0.008985527 0.0046518889 0.0057443829 -389.3094 0 271700 -389.3094 -389.3094 -5.891609e-06 4.9867796e-05 -8.8179647e-05 2.0637024e-05 -389.3094 0 271730 -389.3094 -389.3094 -0.00033384829 -0.00039055423 -0.0002915553 -0.00031943535 -389.3094 0 Loop time of 0.616341 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308636679 -389.309397298 -389.309397298 Force two-norm initial, final = 0.25163 7.14561e-07 Force max component initial, final = 0.17098 4.71226e-07 Final line search alpha, max atom move = 1 4.71226e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53469 | 0.53469 | 0.53469 | 0.0 | 86.75 Neigh | 0.012717 | 0.012717 | 0.012717 | 0.0 | 2.06 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 2.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.10 Other | | 0.05124 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271730 -389.34111 -389.34111 -84.894792 -123.28747 29.444491 -160.8414 -389.34111 0 271800 -389.34179 -389.34179 -5.4970373 -7.7127824 -3.7056416 -5.0726879 -389.34179 0 271900 -389.3418 -389.3418 0.17662694 0.50115783 -0.41779592 0.4465189 -389.3418 0 272000 -389.3418 -389.3418 0.29888709 0.32523122 0.55849244 0.012937619 -389.3418 0 272100 -389.3418 -389.3418 -0.025571395 -0.06500186 -0.039321787 0.027609461 -389.3418 0 272200 -389.3418 -389.3418 0.00036160493 -0.00028491315 0.00038017756 0.00098955038 -389.3418 0 272300 -389.3418 -389.3418 0.00039340307 0.00033321862 0.00047514222 0.00037184836 -389.3418 0 272400 -389.3418 -389.3418 4.9066919e-08 3.1590479e-07 -7.4700156e-09 -1.6123402e-07 -389.3418 0 272500 -389.3418 -389.3418 4.1256868e-08 4.9392142e-08 3.8217029e-08 3.6161433e-08 -389.3418 0 272585 -389.3418 -389.3418 3.5875441e-09 2.5865032e-09 7.0023783e-10 7.4758912e-09 -389.3418 0 Loop time of 0.835614 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341110306 -389.341801688 -389.341801688 Force two-norm initial, final = 0.258183 1.08059e-11 Force max component initial, final = 0.194033 9.01882e-12 Final line search alpha, max atom move = 1 9.01882e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73216 | 0.73216 | 0.73216 | 0.0 | 87.62 Neigh | 0.0089521 | 0.0089521 | 0.0089521 | 0.0 | 1.07 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 2.71 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.10 Other | | 0.0709 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 272585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272585 -389.36932 -389.36932 -77.288609 -100.93624 28.447861 -159.37744 -389.36932 0 272600 -389.36973 -389.36973 -24.196357 -54.162816 1.2947394 -19.720993 -389.36973 0 272700 -389.36981 -389.36981 -1.5057333 -0.24625995 -1.3130502 -2.9578898 -389.36981 0 272800 -389.36981 -389.36981 -0.31765583 -0.53543716 -0.15776539 -0.25976495 -389.36981 0 272900 -389.36982 -389.36982 -0.48726935 -1.0370511 -0.31392956 -0.1108274 -389.36982 0 273000 -389.36982 -389.36982 -0.02153859 -0.045212103 -0.024997743 0.0055940771 -389.36982 0 273100 -389.36982 -389.36982 0.01267546 0.011703213 0.026411824 -8.8658061e-05 -389.36982 0 273200 -389.36982 -389.36982 -2.7162096e-05 5.3364259e-06 -5.1395725e-05 -3.5426989e-05 -389.36982 0 273300 -389.36982 -389.36982 -5.5492364e-06 -0.00011900792 -0.00011327297 0.00021563318 -389.36982 0 273400 -389.36982 -389.36982 6.5032895e-08 6.4624145e-08 5.0973687e-08 7.9500854e-08 -389.36982 0 273500 -389.36982 -389.36982 1.3822265e-08 2.2640972e-08 2.1175924e-09 1.670823e-08 -389.36982 0 273517 -389.36982 -389.36982 -7.4274206e-09 -2.0747441e-08 -1.020558e-10 -1.4327649e-09 -389.36982 0 Loop time of 0.910816 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369318888 -389.369815374 -389.369815374 Force two-norm initial, final = 0.238031 2.55055e-11 Force max component initial, final = 0.192236 2.50234e-11 Final line search alpha, max atom move = 1 2.50234e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7903 | 0.7903 | 0.7903 | 0.0 | 86.77 Neigh | 0.019334 | 0.019334 | 0.019334 | 0.0 | 2.12 Comm | 0.024869 | 0.024869 | 0.024869 | 0.0 | 2.73 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.10 Other | | 0.07525 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 273517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273517 -389.38889 -389.38889 -59.917076 -72.236975 29.831671 -137.34593 -389.38889 0 273600 -389.38915 -389.38915 0.59118605 1.6532134 -0.22167515 0.34201991 -389.38915 0 273700 -389.38915 -389.38915 -0.11068784 -0.076627081 -0.1246849 -0.13075153 -389.38915 0 273800 -389.38915 -389.38915 1.0524122e-05 -0.0033020877 -0.00011107989 0.00344474 -389.38915 0 273900 -389.38915 -389.38915 -0.0016046819 -0.0014285517 -0.0018730934 -0.0015124005 -389.38915 0 274000 -389.38915 -389.38915 1.5817366e-08 1.281636e-08 1.6819715e-08 1.7816023e-08 -389.38915 0 274043 -389.38915 -389.38915 9.3548539e-10 5.3501131e-09 1.0468943e-10 -2.6483463e-09 -389.38915 0 Loop time of 0.516511 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38889465 -389.389148396 -389.389148396 Force two-norm initial, final = 0.194598 7.96574e-12 Force max component initial, final = 0.165638 6.4518e-12 Final line search alpha, max atom move = 1 6.4518e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44602 | 0.44602 | 0.44602 | 0.0 | 86.35 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 2.58 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 2.75 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.09 Other | | 0.0424 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 274043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274043 -389.39574 -389.39574 -34.55623 -43.393566 36.180744 -96.455869 -389.39574 0 274100 -389.3958 -389.3958 -1.8015773 -2.1298151 0.50293001 -3.7778468 -389.3958 0 274200 -389.39581 -389.39581 0.25791337 -0.034085719 0.9017194 -0.093893584 -389.39581 0 274300 -389.39581 -389.39581 -0.013685364 -0.015816621 0.010274979 -0.03551445 -389.39581 0 274400 -389.39581 -389.39581 -0.0018590834 -0.0018300659 -0.0017352848 -0.0020118997 -389.39581 0 274500 -389.39581 -389.39581 -2.0984609e-05 -2.1870252e-05 -2.0300175e-05 -2.0783401e-05 -389.39581 0 274541 -389.39581 -389.39581 4.9961133e-06 5.2724293e-06 4.9638402e-06 4.7520704e-06 -389.39581 0 Loop time of 0.507695 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395743433 -389.395810755 -389.395810755 Force two-norm initial, final = 0.13547 1.04687e-08 Force max component initial, final = 0.116312 6.35762e-09 Final line search alpha, max atom move = 1 6.35762e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43914 | 0.43914 | 0.43914 | 0.0 | 86.50 Neigh | 0.011192 | 0.011192 | 0.011192 | 0.0 | 2.20 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 2.76 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.09 Other | | 0.04281 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 274541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274541 -389.38666 -389.38666 -4.2329985 -20.869417 47.402295 -39.231873 -389.38666 0 274600 -389.38671 -389.38671 1.4460408 3.3539307 -0.090108877 1.0743006 -389.38671 0 274700 -389.38671 -389.38671 0.14891299 0.11267777 0.098648435 0.23541278 -389.38671 0 274800 -389.38671 -389.38671 0.31882986 0.84337744 -0.028602271 0.14171441 -389.38671 0 274900 -389.38671 -389.38671 0.37842187 0.34237629 0.57401717 0.21887216 -389.38671 0 274970 -389.38671 -389.38671 -0.020621394 -0.020052081 -0.023523844 -0.018288256 -389.38671 0 Loop time of 0.406467 on 1 procs for 429 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 = -389.386663839 -389.386711533 -389.386711533 Force two-norm initial, final = 0.0823052 4.36758e-05 Force max component initial, final = 0.0571572 2.83622e-05 Final line search alpha, max atom move = 1 2.83622e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35638 | 0.35638 | 0.35638 | 0.0 | 87.68 Neigh | 0.0046861 | 0.0046861 | 0.0046861 | 0.0 | 1.15 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 2.73 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.10 Other | | 0.03382 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274970 -389.36001 -389.36001 31.706513 -1.7531106 62.76568 34.10697 -389.36001 0 275000 -389.3603 -389.3603 -6.7920041 -11.229429 -0.92194022 -8.2246427 -389.3603 0 275100 -389.36031 -389.36031 -1.4922349 -0.46117994 -1.9393269 -2.0761979 -389.36031 0 275200 -389.36031 -389.36031 -0.92347999 -1.5638275 -0.41038158 -0.79623087 -389.36031 0 275300 -389.36031 -389.36031 -0.68691652 -0.92550388 -0.23264352 -0.90260216 -389.36031 0 275400 -389.36031 -389.36031 0.082998708 0.080834951 -0.01297075 0.18113192 -389.36031 0 275500 -389.36031 -389.36031 -0.0025613229 -0.0027662999 -0.0024350175 -0.0024826515 -389.36031 0 275600 -389.36031 -389.36031 1.6986288e-05 2.4549941e-05 1.8511335e-05 7.8975889e-06 -389.36031 0 275605 -389.36031 -389.36031 -4.3472555e-05 -6.7816112e-05 -5.0753778e-05 -1.1847775e-05 -389.36031 0 Loop time of 0.606848 on 1 procs for 635 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 = -389.360005223 -389.36030956 -389.36030956 Force two-norm initial, final = 0.105555 1.03695e-07 Force max component initial, final = 0.0756819 8.17824e-08 Final line search alpha, max atom move = 1 8.17824e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53745 | 0.53745 | 0.53745 | 0.0 | 88.56 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.13 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.69 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.05157 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 275605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275605 -389.31614 -389.31614 76.004234 23.223511 80.652813 124.13638 -389.31614 0 275700 -389.31708 -389.31708 -5.2071067 -9.1226028 -5.8950022 -0.60371512 -389.31708 0 275800 -389.31709 -389.31709 -1.5233504 -0.40624918 -0.57010484 -3.5936971 -389.31709 0 275900 -389.31709 -389.31709 -1.5124838 -0.080633417 -3.1760541 -1.2807638 -389.31709 0 276000 -389.3171 -389.3171 0.010200192 -0.2149228 0.32135918 -0.075835799 -389.3171 0 276100 -389.3171 -389.3171 0.00037475463 0.0021122689 -0.002632488 0.001644483 -389.3171 0 276200 -389.3171 -389.3171 0.00012253857 0.00021509944 -6.3005866e-05 0.00021552214 -389.3171 0 276300 -389.3171 -389.3171 6.4637601e-07 3.3026627e-07 6.2834639e-07 9.8051537e-07 -389.3171 0 276400 -389.3171 -389.3171 -1.5445151e-08 5.6144296e-08 1.684761e-08 -1.1932736e-07 -389.3171 0 276455 -389.3171 -389.3171 -3.2411899e-09 -4.5519035e-09 -2.4768341e-10 -4.9239829e-09 -389.3171 0 Loop time of 0.834764 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316135859 -389.317095031 -389.317095031 Force two-norm initial, final = 0.206283 1.4767e-11 Force max component initial, final = 0.149692 5.93771e-12 Final line search alpha, max atom move = 1 5.93771e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72264 | 0.72264 | 0.72264 | 0.0 | 86.57 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 2.37 Comm | 0.022864 | 0.022864 | 0.022864 | 0.0 | 2.74 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.10 Other | | 0.06844 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 276455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276455 -389.25784 -389.25784 129.19192 62.768795 98.792374 226.01459 -389.25784 0 276500 -389.25989 -389.25989 -20.796738 -23.170099 -26.33519 -12.884925 -389.25989 0 276600 -389.25996 -389.25996 -0.35990804 -1.2638471 0.44760669 -0.26348373 -389.25996 0 276700 -389.25996 -389.25996 0.79860792 1.2287036 0.58556829 0.58155189 -389.25996 0 276800 -389.25996 -389.25996 -0.0068381822 -0.00098517593 -0.054226778 0.034697407 -389.25996 0 276900 -389.25996 -389.25996 -0.00079789978 -0.00069810106 -0.0010441404 -0.00065145791 -389.25996 0 277000 -389.25996 -389.25996 -0.0009781214 -0.00078757057 -0.0011315235 -0.0010152701 -389.25996 0 277100 -389.25996 -389.25996 -3.077157e-06 -7.5654458e-06 -2.5543226e-06 8.8829727e-07 -389.25996 0 277200 -389.25996 -389.25996 5.3832356e-09 -2.3731483e-07 1.063619e-07 1.4710264e-07 -389.25996 0 277247 -389.25996 -389.25996 2.2986527e-09 4.2785228e-09 2.9922337e-09 -3.747985e-10 -389.25996 0 Loop time of 0.798357 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257843239 -389.259964924 -389.259964924 Force two-norm initial, final = 0.336593 1.27672e-11 Force max component initial, final = 0.272587 5.16223e-12 Final line search alpha, max atom move = 1 5.16223e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68301 | 0.68301 | 0.68301 | 0.0 | 85.55 Neigh | 0.026372 | 0.026372 | 0.026372 | 0.0 | 3.30 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 2.79 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.10 Other | | 0.06578 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 277247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277247 -389.19063 -389.19063 186.61605 114.15111 114.3613 331.33574 -389.19063 0 277300 -389.19427 -389.19427 1.7527201 5.1503845 -1.3337864 1.4415622 -389.19427 0 277400 -389.19443 -389.19443 1.7675767 2.1701124 2.729253 0.40336489 -389.19443 0 277500 -389.19444 -389.19444 1.0735925 -0.06551643 1.6029686 1.6833252 -389.19444 0 277600 -389.19444 -389.19444 6.5238884 10.79844 2.6282747 6.1449507 -389.19444 0 277700 -389.19444 -389.19444 -0.0046171784 -0.0032544454 -0.0077831115 -0.0028139783 -389.19444 0 277800 -389.19444 -389.19444 1.5349586e-05 0.00018880482 3.7384263e-05 -0.00018014033 -389.19444 0 277900 -389.19444 -389.19444 -1.363371e-07 1.8535119e-06 -5.9424614e-06 3.6799381e-06 -389.19444 0 278000 -389.19444 -389.19444 -4.7993609e-07 -4.3734125e-07 -5.2255434e-07 -4.7991269e-07 -389.19444 0 278072 -389.19444 -389.19444 1.3674953e-09 1.0015081e-09 5.7039884e-10 2.5305788e-09 -389.19444 0 Loop time of 0.839874 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19062622 -389.194438271 -389.194438271 Force two-norm initial, final = 0.477236 4.43228e-12 Force max component initial, final = 0.399723 3.05281e-12 Final line search alpha, max atom move = 1 3.05281e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71043 | 0.71043 | 0.71043 | 0.0 | 84.59 Neigh | 0.036342 | 0.036342 | 0.036342 | 0.0 | 4.33 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.84 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.10 Other | | 0.06828 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 78 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 : 278072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278072 -389.12233 -389.12233 242.45315 173.12668 124.33825 429.89452 -389.12233 0 278100 -389.12759 -389.12759 13.265484 0.67183162 78.827733 -39.703113 -389.12759 0 278200 -389.12815 -389.12815 -13.384725 -1.0544161 -24.755734 -14.344026 -389.12815 0 278300 -389.12819 -389.12819 -3.2213346 -2.1271377 -4.5071447 -3.0297213 -389.12819 0 278400 -389.1282 -389.1282 0.82949556 0.74281345 0.56289279 1.1827804 -389.1282 0 278500 -389.1282 -389.1282 -1.2662507 -1.2756573 -1.23915 -1.2839448 -389.1282 0 278600 -389.1282 -389.1282 0.009768138 0.0079938469 0.010547181 0.010763386 -389.1282 0 278700 -389.1282 -389.1282 0.00017934336 0.0022733937 0.00076768704 -0.0025030507 -389.1282 0 278800 -389.1282 -389.1282 -0.00084606666 -0.0010399854 -0.00065983444 -0.00083838014 -389.1282 0 278867 -389.1282 -389.1282 7.5602718e-08 -1.1857931e-07 2.354283e-07 1.0995916e-07 -389.1282 0 Loop time of 0.841826 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122325593 -389.128200406 -389.128200406 Force two-norm initial, final = 0.612889 3.53391e-10 Force max component initial, final = 0.518844 2.8429e-10 Final line search alpha, max atom move = 1 2.8429e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67723 | 0.67723 | 0.67723 | 0.0 | 80.45 Neigh | 0.072742 | 0.072742 | 0.072742 | 0.0 | 8.64 Comm | 0.025681 | 0.025681 | 0.025681 | 0.0 | 3.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.09 Other | | 0.06526 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 165 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 : 278867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278867 -389.06191 -389.06191 289.69913 233.5224 126.07484 509.50015 -389.06191 0 278900 -389.06857 -389.06857 43.399531 52.354581 46.575421 31.268592 -389.06857 0 279000 -389.06977 -389.06977 -3.7231087 -5.3433963 -1.2754642 -4.5504656 -389.06977 0 279100 -389.06977 -389.06977 -2.366853 -3.2232122 -2.2403333 -1.6370134 -389.06977 0 279200 -389.06977 -389.06977 -1.307727 -1.4550546 -1.6807115 -0.78741492 -389.06977 0 279300 -389.06977 -389.06977 0.099150122 0.070069422 0.41460114 -0.1872202 -389.06977 0 279400 -389.06977 -389.06977 -0.31974404 -0.34166985 -0.31668218 -0.30088008 -389.06977 0 279500 -389.06977 -389.06977 0.10309537 0.10793747 0.040626604 0.16072203 -389.06977 0 279600 -389.06977 -389.06977 -0.0057679974 -0.0012673089 -0.014980779 -0.0010559046 -389.06977 0 279700 -389.06977 -389.06977 -3.2302039e-06 4.9339365e-05 -9.7141084e-05 3.8111108e-05 -389.06977 0 279710 -389.06977 -389.06977 -0.00049649894 -0.00049402847 -0.00045020774 -0.00054526061 -389.06977 0 Loop time of 0.878129 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061910808 -389.069771719 -389.069771719 Force two-norm initial, final = 0.726672 1.0437e-06 Force max component initial, final = 0.61528 6.58447e-07 Final line search alpha, max atom move = 1 6.58447e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75007 | 0.75007 | 0.75007 | 0.0 | 85.42 Neigh | 0.028278 | 0.028278 | 0.028278 | 0.0 | 3.22 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 2.79 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.09 Other | | 0.07427 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 65 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 : 279710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279710 -389.01725 -389.01725 320.45171 286.479 118.25925 556.61687 -389.01725 0 279800 -389.02604 -389.02604 -15.112527 -14.662749 -10.255176 -20.419657 -389.02604 0 279900 -389.02624 -389.02624 -2.3789359 -1.0585246 -2.5428726 -3.5354105 -389.02624 0 280000 -389.02624 -389.02624 -1.9691132 -2.8625094 -0.53582777 -2.5090024 -389.02624 0 280100 -389.02625 -389.02625 -0.35237878 -0.30212791 -0.30823306 -0.44677539 -389.02625 0 280200 -389.02625 -389.02625 -0.0069992637 0.25909271 -0.089918165 -0.19017233 -389.02625 0 280300 -389.02625 -389.02625 0.007866359 -0.036393401 0.021041233 0.038951245 -389.02625 0 280400 -389.02625 -389.02625 6.7683639e-05 -0.0043397995 0.0011479145 0.003394936 -389.02625 0 280500 -389.02625 -389.02625 -0.0015130729 -0.00034136351 -0.0029926608 -0.0012051943 -389.02625 0 280600 -389.02625 -389.02625 -1.8699371e-06 8.5214349e-06 -4.7704402e-06 -9.360806e-06 -389.02625 0 280700 -389.02625 -389.02625 1.899118e-09 -1.5010753e-09 -6.8684673e-11 7.2671139e-09 -389.02625 0 280745 -389.02625 -389.02625 -4.330034e-09 1.0480149e-09 4.1678387e-09 -1.8205956e-08 -389.02625 0 Loop time of 1.0581 on 1 procs for 1035 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017248577 -389.02624685 -389.02624685 Force two-norm initial, final = 0.799784 2.295e-11 Force max component initial, final = 0.672676 2.20015e-11 Final line search alpha, max atom move = 1 2.20015e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89555 | 0.89555 | 0.89555 | 0.0 | 84.64 Neigh | 0.044786 | 0.044786 | 0.044786 | 0.0 | 4.23 Comm | 0.02979 | 0.02979 | 0.02979 | 0.0 | 2.82 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.10 Other | | 0.08673 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 280745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280745 -388.99222 -388.99222 327.57532 321.01736 101.86755 559.84104 -388.99222 0 280800 -389.00024 -389.00024 12.667482 33.314141 -2.7172228 7.4055283 -389.00024 0 280900 -389.00076 -389.00076 -14.328672 -3.6740309 -14.876687 -24.435297 -389.00076 0 281000 -389.00079 -389.00079 -2.4412114 -3.2924619 -2.0849834 -1.9461889 -389.00079 0 281100 -389.00079 -389.00079 -0.23356667 -0.55151946 -0.38352287 0.23434231 -389.00079 0 281200 -389.00079 -389.00079 0.19612219 0.26744775 0.37338909 -0.052470277 -389.00079 0 281300 -389.00079 -389.00079 5.7414241e-05 -0.00034848737 -0.0022204634 0.0027411935 -389.00079 0 281400 -389.00079 -389.00079 0.00033638306 0.00026944157 0.0004270054 0.00031270221 -389.00079 0 Loop time of 0.71022 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992217312 -389.000791929 -389.000791929 Force two-norm initial, final = 0.815226 7.21626e-07 Force max component initial, final = 0.677142 5.17006e-07 Final line search alpha, max atom move = 1 5.17006e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56357 | 0.56357 | 0.56357 | 0.0 | 79.35 Neigh | 0.068878 | 0.068878 | 0.068878 | 0.0 | 9.70 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 3.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.05475 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 145 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 : 281400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281400 -388.98498 -388.98498 307.29515 326.21101 79.816065 515.85837 -388.98498 0 281500 -388.99159 -388.99159 31.697521 23.941562 24.925577 46.225423 -388.99159 0 281600 -388.99165 -388.99165 -0.065188794 -0.57816523 0.37831028 0.0042885727 -388.99165 0 281700 -388.99166 -388.99166 -0.31737432 -0.28738888 -0.65646642 -0.0082676697 -388.99166 0 281800 -388.99166 -388.99166 0.00017201339 0.0038780112 -0.0044459238 0.0010839528 -388.99166 0 281900 -388.99166 -388.99166 2.6167407e-06 5.6045718e-05 7.0184706e-06 -5.5213966e-05 -388.99166 0 282000 -388.99166 -388.99166 -1.6020202e-07 -2.0510824e-07 -1.1848664e-07 -1.5701117e-07 -388.99166 0 282100 -388.99166 -388.99166 -1.3167641e-09 -1.7916745e-09 5.847667e-10 -2.7433845e-09 -388.99166 0 282101 -388.99166 -388.99166 4.7456157e-09 4.1294308e-09 8.4275418e-09 1.6798746e-09 -388.99166 0 Loop time of 0.74738 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98498287 -388.991656661 -388.991656661 Force two-norm initial, final = 0.764466 1.19895e-11 Force max component initial, final = 0.624476 1.0212e-11 Final line search alpha, max atom move = 1 1.0212e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61175 | 0.61175 | 0.61175 | 0.0 | 81.85 Neigh | 0.052287 | 0.052287 | 0.052287 | 0.0 | 7.00 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 2.99 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06014 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 108 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 : 282101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282101 -388.98947 -388.98947 262.79171 299.35229 55.959835 433.063 -388.98947 0 282200 -388.99365 -388.99365 -7.4477308 2.8006455 -16.430684 -8.7131538 -388.99365 0 282300 -388.99371 -388.99371 -0.071472494 -0.31548811 0.33481566 -0.23374504 -388.99371 0 282400 -388.99371 -388.99371 0.25835375 0.30237897 0.19235996 0.28032232 -388.99371 0 282500 -388.99371 -388.99371 -1.2036806e-05 -9.8865206e-06 -3.0950828e-06 -2.3128815e-05 -388.99371 0 282600 -388.99371 -388.99371 -6.10616e-07 1.2089263e-06 -2.410154e-06 -6.306203e-07 -388.99371 0 282700 -388.99371 -388.99371 4.266171e-08 4.4213409e-08 4.3688985e-08 4.0082737e-08 -388.99371 0 282748 -388.99371 -388.99371 2.927128e-10 1.6092324e-09 -5.8549597e-10 -1.45598e-10 -388.99371 0 Loop time of 0.676051 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989468209 -388.99371083 -388.99371083 Force two-norm initial, final = 0.655233 5.53239e-12 Force max component initial, final = 0.524643 1.95029e-12 Final line search alpha, max atom move = 1 1.95029e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57112 | 0.57112 | 0.57112 | 0.0 | 84.48 Neigh | 0.028341 | 0.028341 | 0.028341 | 0.0 | 4.19 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.05653 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 282748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282748 -388.99884 -388.99884 201.30621 245.42448 32.950508 325.54366 -388.99884 0 282800 -389.00086 -389.00086 -4.8823255 -11.094599 -2.8427117 -0.70966607 -389.00086 0 282900 -389.001 -389.001 -2.7887806 -1.9434114 -2.8844533 -3.5384771 -389.001 0 283000 -389.00101 -389.00101 -4.1961336 -1.9692873 -4.7682831 -5.8508305 -389.00101 0 283100 -389.00101 -389.00101 -0.47266668 -3.3408048 -1.3562681 3.2790728 -389.00101 0 283200 -389.00102 -389.00102 -0.0071306254 0.063364686 -0.022308799 -0.062447762 -389.00102 0 283300 -389.00102 -389.00102 0.0016096707 0.01307816 0.0019755515 -0.0102247 -389.00102 0 283400 -389.00102 -389.00102 1.3944109e-05 2.2805166e-05 5.4243696e-05 -3.5216534e-05 -389.00102 0 283500 -389.00102 -389.00102 -3.9498366e-08 1.5959263e-07 -1.185807e-09 -2.7690192e-07 -389.00102 0 283600 -389.00102 -389.00102 7.8439238e-10 1.2305451e-08 -2.3954726e-09 -7.5568012e-09 -389.00102 0 283686 -389.00102 -389.00102 1.5123939e-09 1.4144149e-09 1.8365275e-09 1.2862392e-09 -389.00102 0 Loop time of 0.978224 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998837836 -389.001019374 -389.001019374 Force two-norm initial, final = 0.504986 3.74088e-12 Force max component initial, final = 0.394622 2.22755e-12 Final line search alpha, max atom move = 1 2.22755e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8311 | 0.8311 | 0.8311 | 0.0 | 84.96 Neigh | 0.03648 | 0.03648 | 0.03648 | 0.0 | 3.73 Comm | 0.027639 | 0.027639 | 0.027639 | 0.0 | 2.83 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.08184 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 283686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283686 -389.00783 -389.00783 132.28261 174.54407 12.095606 210.20815 -389.00783 0 283700 -389.00843 -389.00843 77.935018 78.533882 58.239674 97.031497 -389.00843 0 283800 -389.00867 -389.00867 2.1129509 -2.7614015 5.8379618 3.2622924 -389.00867 0 283900 -389.00867 -389.00867 1.6459309 0.31824075 2.2031224 2.4164295 -389.00867 0 284000 -389.00867 -389.00867 0.96297738 0.50919559 2.1893027 0.19043384 -389.00867 0 284100 -389.00867 -389.00867 -0.76388064 -0.72803971 -0.21530643 -1.3482958 -389.00867 0 284200 -389.00867 -389.00867 -0.39309479 -0.20783748 -0.51167482 -0.45977207 -389.00867 0 284300 -389.00867 -389.00867 -0.18773272 0.010497543 -0.35170162 -0.22199408 -389.00867 0 284400 -389.00867 -389.00867 -0.0058051912 -0.035858512 -0.057301917 0.075744855 -389.00867 0 284500 -389.00867 -389.00867 -0.0051744244 -0.0053142959 -0.005680511 -0.0045284663 -389.00867 0 284600 -389.00867 -389.00867 -2.1553936e-05 9.5859231e-05 0.00010482247 -0.00026534351 -389.00867 0 284700 -389.00867 -389.00867 2.2329795e-06 2.2055962e-06 2.3059109e-06 2.1874313e-06 -389.00867 0 284800 -389.00867 -389.00867 1.0316779e-08 1.1029696e-08 4.4730514e-09 1.5447591e-08 -389.00867 0 284834 -389.00867 -389.00867 1.3808622e-08 1.5862775e-08 1.1748353e-08 1.3814738e-08 -389.00867 0 Loop time of 1.11679 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 = -389.007828197 -389.008671541 -389.008671541 Force two-norm initial, final = 0.336945 3.14123e-11 Force max component initial, final = 0.25492 1.92392e-11 Final line search alpha, max atom move = 1 1.92392e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96648 | 0.96648 | 0.96648 | 0.0 | 86.54 Neigh | 0.025659 | 0.025659 | 0.025659 | 0.0 | 2.30 Comm | 0.030891 | 0.030891 | 0.030891 | 0.0 | 2.77 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.10 Other | | 0.09247 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284834 -389.01328 -389.01328 60.318749 94.026531 -6.7859489 93.715665 -389.01328 0 284900 -389.01343 -389.01343 1.3210256 -1.3546869 4.00929 1.3084736 -389.01343 0 285000 -389.01344 -389.01344 2.2358123 2.173964 3.4808561 1.0526168 -389.01344 0 285100 -389.01344 -389.01344 1.7055448 0.4487321 3.404247 1.2636552 -389.01344 0 285200 -389.01344 -389.01344 -1.3598747 0.54287442 -3.5163523 -1.1061463 -389.01344 0 285300 -389.01344 -389.01344 0.13325636 0.10406318 0.18249254 0.11321335 -389.01344 0 285400 -389.01344 -389.01344 0.1439845 0.10509218 0.20773154 0.11912979 -389.01344 0 285500 -389.01344 -389.01344 0.043403095 0.12286896 -0.050757843 0.058098168 -389.01344 0 285600 -389.01344 -389.01344 -1.4496159e-05 0.0016390366 -0.00046525208 -0.001217273 -389.01344 0 285700 -389.01344 -389.01344 6.2706378e-07 -1.873726e-06 -1.0547839e-06 4.8097012e-06 -389.01344 0 285800 -389.01344 -389.01344 -1.6401522e-07 -8.3131013e-09 -9.2586979e-08 -3.9114559e-07 -389.01344 0 285875 -389.01344 -389.01344 4.560028e-09 9.018525e-09 1.0485988e-09 3.6129603e-09 -389.01344 0 Loop time of 1.02215 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013282976 -389.013440959 -389.013440959 Force two-norm initial, final = 0.163209 1.95295e-11 Force max component initial, final = 0.114056 1.09399e-11 Final line search alpha, max atom move = 1 1.09399e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8906 | 0.8906 | 0.8906 | 0.0 | 87.13 Neigh | 0.015795 | 0.015795 | 0.015795 | 0.0 | 1.55 Comm | 0.027962 | 0.027962 | 0.027962 | 0.0 | 2.74 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.10 Other | | 0.08659 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 285875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285875 -389.01378 -389.01378 -10.757529 11.024762 -23.984748 -19.312602 -389.01378 0 285900 -389.01379 -389.01379 0.70850566 0.69227848 0.45761751 0.97562098 -389.01379 0 286000 -389.01379 -389.01379 0.20279097 -0.037390025 0.1978911 0.44787183 -389.01379 0 286100 -389.01379 -389.01379 0.23036467 0.46851311 -0.1909471 0.41352798 -389.01379 0 286200 -389.01379 -389.01379 0.16293999 0.1091643 0.33678689 0.042868777 -389.01379 0 286300 -389.01379 -389.01379 0.0047674625 0.0050885453 0.0047131794 0.0045006628 -389.01379 0 286400 -389.01379 -389.01379 -3.0774386e-06 -3.5784444e-06 -3.8527685e-05 3.2873813e-05 -389.01379 0 286500 -389.01379 -389.01379 -2.325825e-06 -1.3872419e-06 -2.5192864e-06 -3.0709466e-06 -389.01379 0 286589 -389.01379 -389.01379 8.0907579e-10 -4.7270764e-09 5.9844474e-09 1.1698564e-09 -389.01379 0 Loop time of 0.697724 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 = -389.01378014 -389.013790522 -389.013790522 Force two-norm initial, final = 0.0402968 1.09864e-11 Force max component initial, final = 0.0290972 7.2601e-12 Final line search alpha, max atom move = 1 7.2601e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61217 | 0.61217 | 0.61217 | 0.0 | 87.74 Neigh | 0.0051582 | 0.0051582 | 0.0051582 | 0.0 | 0.74 Comm | 0.019033 | 0.019033 | 0.019033 | 0.0 | 2.73 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.06052 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 286589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286589 -389.00949 -389.00949 -79.677219 -70.926515 -40.639459 -127.46568 -389.00949 0 286600 -389.00972 -389.00972 15.194609 12.067758 18.18753 15.328539 -389.00972 0 286700 -389.00982 -389.00982 1.9905764 2.946948 6.21591 -3.1911286 -389.00982 0 286800 -389.00982 -389.00982 0.31386821 0.38037981 -0.26222769 0.82345251 -389.00982 0 286900 -389.00982 -389.00982 0.076833039 -0.1910661 0.23115189 0.19041332 -389.00982 0 287000 -389.00982 -389.00982 -0.0019028606 0.0071018486 0.0054982298 -0.01830866 -389.00982 0 287100 -389.00982 -389.00982 -0.011297768 -0.013253822 -0.0089533288 -0.011686154 -389.00982 0 287127 -389.00982 -389.00982 0.0010440211 -0.0021094984 0.0029676284 0.0022739333 -389.00982 0 Loop time of 0.53389 on 1 procs for 538 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 = -389.009487778 -389.009823074 -389.009823074 Force two-norm initial, final = 0.18765 5.24476e-06 Force max component initial, final = 0.154632 3.59948e-06 Final line search alpha, max atom move = 1 3.59948e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44893 | 0.44893 | 0.44893 | 0.0 | 84.09 Neigh | 0.025661 | 0.025661 | 0.025661 | 0.0 | 4.81 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 2.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.04321 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 287127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287127 -389.00211 -389.00211 -146.76397 -149.27786 -57.576506 -233.43754 -389.00211 0 287200 -389.00325 -389.00325 -2.9533443 -3.4327592 -2.8980389 -2.5292348 -389.00325 0 287300 -389.00327 -389.00327 1.6006946 1.8764497 1.4515592 1.474075 -389.00327 0 287400 -389.00328 -389.00328 -0.19113408 -0.1782857 -0.21115407 -0.18396249 -389.00328 0 287500 -389.00328 -389.00328 -0.24608409 -0.2209643 -0.27528382 -0.24200415 -389.00328 0 287600 -389.00328 -389.00328 0.016756932 -0.0040707922 0.088341056 -0.033999468 -389.00328 0 287700 -389.00328 -389.00328 -0.008271439 -0.0090543414 -0.0074419213 -0.0083180544 -389.00328 0 287800 -389.00328 -389.00328 -3.2686923e-05 -0.00014486411 -9.9584903e-05 0.00014638825 -389.00328 0 287900 -389.00328 -389.00328 -2.2178964e-07 -1.0701962e-05 1.0595627e-05 -5.5903395e-07 -389.00328 0 287963 -389.00328 -389.00328 -1.0467465e-07 -3.5347846e-07 -2.2718697e-07 2.6664149e-07 -389.00328 0 Loop time of 0.823455 on 1 procs for 836 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002111076 -389.003275463 -389.003275463 Force two-norm initial, final = 0.350286 6.17784e-10 Force max component initial, final = 0.283145 4.28649e-10 Final line search alpha, max atom move = 1 4.28649e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71014 | 0.71014 | 0.71014 | 0.0 | 86.24 Neigh | 0.019124 | 0.019124 | 0.019124 | 0.0 | 2.32 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 2.80 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Other | | 0.07016 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 287963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287963 -388.99503 -388.99503 -211.39904 -219.74888 -75.185549 -339.26269 -388.99503 0 288000 -388.99738 -388.99738 10.435484 12.746265 -6.1577282 24.717916 -388.99738 0 288100 -388.99764 -388.99764 -0.1084496 -1.0539355 -0.42969043 1.1582771 -388.99764 0 288200 -388.99764 -388.99764 0.013552535 -0.14747366 0.19774822 -0.0096169561 -388.99764 0 288300 -388.99764 -388.99764 -0.021559294 -0.017475247 -0.022233256 -0.024969378 -388.99764 0 288400 -388.99764 -388.99764 -3.1475825e-05 -5.7087947e-05 -8.0308669e-06 -2.9308661e-05 -388.99764 0 288500 -388.99764 -388.99764 -1.8166208e-09 7.9704967e-09 -7.3060809e-09 -6.1142781e-09 -388.99764 0 288531 -388.99764 -388.99764 5.8122726e-08 4.2439626e-08 2.545334e-08 1.0647521e-07 -388.99764 0 Loop time of 0.573698 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995030336 -388.997644283 -388.997644283 Force two-norm initial, final = 0.508908 1.43734e-10 Force max component initial, final = 0.41138 1.29107e-10 Final line search alpha, max atom move = 1 1.29107e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48412 | 0.48412 | 0.48412 | 0.0 | 84.39 Neigh | 0.023671 | 0.023671 | 0.023671 | 0.0 | 4.13 Comm | 0.016719 | 0.016719 | 0.016719 | 0.0 | 2.91 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.04853 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 288531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288531 -388.99343 -388.99343 -273.11974 -278.976 -94.499666 -445.88357 -388.99343 0 288600 -388.99801 -388.99801 -26.235915 -26.571112 15.683552 -67.820185 -388.99801 0 288700 -388.99824 -388.99824 -7.706864 -13.923475 -3.3359768 -5.8611406 -388.99824 0 288800 -388.99824 -388.99824 -0.9650537 -0.90498846 -0.72068852 -1.2694841 -388.99824 0 288900 -388.99824 -388.99824 -2.0866851 -1.5792566 -4.2859621 -0.39483677 -388.99824 0 289000 -388.99824 -388.99824 0.20142734 0.33339963 0.12125404 0.14962836 -388.99824 0 289100 -388.99824 -388.99824 0.0032773861 0.0082667415 -0.0040881789 0.0056535957 -388.99824 0 289200 -388.99824 -388.99824 6.7356314e-05 0.00052577382 -0.00055535718 0.0002316523 -388.99824 0 289229 -388.99824 -388.99824 -5.3882825e-05 -0.00020036991 0.00029864811 -0.00025992668 -388.99824 0 Loop time of 0.726858 on 1 procs for 698 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 = -388.993431271 -388.998243538 -388.998243538 Force two-norm initial, final = 0.661794 5.41654e-07 Force max component initial, final = 0.540414 3.61682e-07 Final line search alpha, max atom move = 1 3.61682e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59588 | 0.59588 | 0.59588 | 0.0 | 81.98 Neigh | 0.049284 | 0.049284 | 0.049284 | 0.0 | 6.78 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 3.02 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.05892 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 98 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 : 289229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289229 -389.00412 -389.00412 -329.05429 -321.53397 -115.71835 -549.91056 -389.00412 0 289300 -389.01156 -389.01156 18.595002 25.818513 1.8515695 28.114924 -389.01156 0 289400 -389.01175 -389.01175 8.3062155 13.479395 1.9106194 9.528632 -389.01175 0 289500 -389.01176 -389.01176 0.69548539 1.1829362 0.60231221 0.30120772 -389.01176 0 289600 -389.01176 -389.01176 0.15630374 0.24098484 0.16892746 0.058998914 -389.01176 0 289700 -389.01176 -389.01176 0.039101568 0.087826539 -0.050070292 0.079548457 -389.01176 0 289800 -389.01176 -389.01176 0.031172384 0.044643561 0.023626497 0.025247093 -389.01176 0 289900 -389.01176 -389.01176 0.0073827502 0.025036485 -0.023913047 0.021024813 -389.01176 0 289997 -389.01176 -389.01176 -0.0036916727 -0.0054943177 -0.0018243562 -0.0037563442 -389.01176 0 Loop time of 0.802094 on 1 procs for 768 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004122889 -389.01175557 -389.01175557 Force two-norm initial, final = 0.802413 8.44166e-06 Force max component initial, final = 0.666065 6.65027e-06 Final line search alpha, max atom move = 1 6.65027e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66972 | 0.66972 | 0.66972 | 0.0 | 83.50 Neigh | 0.041094 | 0.041094 | 0.041094 | 0.0 | 5.12 Comm | 0.023327 | 0.023327 | 0.023327 | 0.0 | 2.91 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.09 Other | | 0.06705 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 289997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289997 -389.03417 -389.03417 -370.32856 -338.73553 -135.52998 -636.72018 -389.03417 0 290000 -389.0347 -389.0347 425.75738 423.50732 218.92844 634.83636 -389.0347 0 290100 -389.04434 -389.04434 4.8140082 9.3527791 1.4326338 3.6566118 -389.04434 0 290200 -389.04435 -389.04435 -0.98802982 -0.88393629 -0.98012075 -1.1000324 -389.04435 0 290300 -389.04436 -389.04436 -1.0455385 -2.1577769 -1.745105 0.76626637 -389.04436 0 290400 -389.04436 -389.04436 0.52544408 0.4324251 0.53894715 0.60495998 -389.04436 0 290500 -389.04436 -389.04436 0.033962323 0.17687476 0.001358085 -0.076345874 -389.04436 0 290600 -389.04436 -389.04436 0.033422456 0.029584924 0.088439264 -0.017756818 -389.04436 0 290700 -389.04436 -389.04436 0.053457168 0.048661929 -0.011178122 0.1228877 -389.04436 0 290800 -389.04436 -389.04436 -0.00013936503 -0.0023538773 0.0032302536 -0.0012944714 -389.04436 0 290900 -389.04436 -389.04436 3.1844643e-05 9.1091174e-06 5.1346395e-05 3.5078416e-05 -389.04436 0 291000 -389.04436 -389.04436 -1.0047158e-06 -2.6674079e-06 -1.0574055e-05 1.0227315e-05 -389.04436 0 291100 -389.04436 -389.04436 -1.5065061e-08 3.4006701e-08 -1.1280733e-08 -6.792115e-08 -389.04436 0 291169 -389.04436 -389.04436 -4.228226e-09 1.166e-09 -5.2332003e-09 -8.6174776e-09 -389.04436 0 Loop time of 1.13688 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034168324 -389.044358828 -389.044358828 Force two-norm initial, final = 0.910436 1.27495e-11 Force max component initial, final = 0.770571 1.04294e-11 Final line search alpha, max atom move = 1 1.04294e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97287 | 0.97287 | 0.97287 | 0.0 | 85.57 Neigh | 0.03655 | 0.03655 | 0.03655 | 0.0 | 3.21 Comm | 0.032057 | 0.032057 | 0.032057 | 0.0 | 2.82 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.10 Other | | 0.09402 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 291169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291169 -389.08729 -389.08729 -386.70568 -324.10028 -148.83386 -687.18291 -389.08729 0 291200 -389.09646 -389.09646 15.25791 -9.664882 -86.803417 142.24203 -389.09646 0 291300 -389.09844 -389.09844 -20.66426 -31.757591 -11.600397 -18.634792 -389.09844 0 291400 -389.09848 -389.09848 -0.48130102 -0.96654068 0.20449837 -0.68186075 -389.09848 0 291500 -389.09848 -389.09848 -1.0561858 -1.8678395 -0.594372 -0.70634583 -389.09848 0 291600 -389.09848 -389.09848 -0.0044086177 -0.028364607 0.00298459 0.012154164 -389.09848 0 291700 -389.09848 -389.09848 0.00044790591 -0.00022231817 0.00054194304 0.0010240928 -389.09848 0 291800 -389.09848 -389.09848 1.5567196e-05 1.6172554e-05 1.5568035e-05 1.4961e-05 -389.09848 0 291900 -389.09848 -389.09848 6.3179223e-07 6.335564e-07 5.9702378e-07 6.6479652e-07 -389.09848 0 292000 -389.09848 -389.09848 6.1249257e-09 2.2226239e-09 2.9054105e-08 -1.2901952e-08 -389.09848 0 292018 -389.09848 -389.09848 6.4936306e-09 4.926976e-09 6.1696343e-09 8.3842815e-09 -389.09848 0 Loop time of 0.85144 on 1 procs for 849 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 = -389.087290811 -389.098477693 -389.098477693 Force two-norm initial, final = 0.96164 1.60411e-11 Force max component initial, final = 0.83085 1.0138e-11 Final line search alpha, max atom move = 1 1.0138e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71171 | 0.71171 | 0.71171 | 0.0 | 83.59 Neigh | 0.044113 | 0.044113 | 0.044113 | 0.0 | 5.18 Comm | 0.024958 | 0.024958 | 0.024958 | 0.0 | 2.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Other | | 0.06968 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 292018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292018 -389.16057 -389.16057 -373.72928 -279.93686 -151.51984 -689.73113 -389.16057 0 292100 -389.17055 -389.17055 4.6025109 -17.405406 6.7260736 24.486866 -389.17055 0 292200 -389.17074 -389.17074 1.6835773 3.8842765 2.5462534 -1.3797978 -389.17074 0 292300 -389.17074 -389.17074 -0.013203377 -0.020136244 0.032556176 -0.052030063 -389.17074 0 292400 -389.17074 -389.17074 0.00051370304 0.0039579413 -0.0012678536 -0.0011489786 -389.17074 0 292500 -389.17074 -389.17074 3.0534954e-07 -1.602454e-05 1.2584428e-05 4.3561608e-06 -389.17074 0 292600 -389.17074 -389.17074 -1.5392986e-07 -1.8575616e-07 -1.5006089e-07 -1.2597252e-07 -389.17074 0 292643 -389.17074 -389.17074 1.0458205e-08 5.4004492e-09 1.3696421e-08 1.2277744e-08 -389.17074 0 Loop time of 0.657821 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.160566536 -389.170743079 -389.170743079 Force two-norm initial, final = 0.944419 2.59939e-11 Force max component initial, final = 0.833131 1.65287e-11 Final line search alpha, max atom move = 1 1.65287e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53611 | 0.53611 | 0.53611 | 0.0 | 81.50 Neigh | 0.047796 | 0.047796 | 0.047796 | 0.0 | 7.27 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 3.03 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.05328 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 292643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292643 -389.24514 -389.24514 -336.33128 -219.64731 -142.56698 -646.77953 -389.24514 0 292700 -389.2526 -389.2526 -13.272781 -15.798452 -13.739189 -10.280701 -389.2526 0 292800 -389.25304 -389.25304 -7.3138336 -11.819648 -5.1567314 -4.9651212 -389.25304 0 292900 -389.25305 -389.25305 -1.302212 -0.74819587 -0.7366497 -2.4217904 -389.25305 0 293000 -389.25306 -389.25306 -2.5594723 4.8628813 -9.1765802 -3.364718 -389.25306 0 293100 -389.25306 -389.25306 0.023413263 0.11826649 -0.15313166 0.10510497 -389.25306 0 293200 -389.25306 -389.25306 6.2803303e-05 0.00013836883 -9.6542641e-05 0.00014658372 -389.25306 0 293300 -389.25306 -389.25306 -7.5511804e-05 -1.485014e-05 -0.00024509139 3.3406118e-05 -389.25306 0 293400 -389.25306 -389.25306 5.7654231e-08 4.0941658e-08 6.3864848e-08 6.8156187e-08 -389.25306 0 293500 -389.25306 -389.25306 6.691392e-09 1.7074413e-09 1.0915147e-08 7.451588e-09 -389.25306 0 293517 -389.25306 -389.25306 -1.0783443e-08 -9.391234e-09 -1.4004461e-08 -8.9546337e-09 -389.25306 0 Loop time of 0.909304 on 1 procs for 874 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 = -389.2451413 -389.253057551 -389.253057551 Force two-norm initial, final = 0.867767 2.62735e-11 Force max component initial, final = 0.78058 1.68891e-11 Final line search alpha, max atom move = 1 1.68891e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74244 | 0.74244 | 0.74244 | 0.0 | 81.65 Neigh | 0.064116 | 0.064116 | 0.064116 | 0.0 | 7.05 Comm | 0.02741 | 0.02741 | 0.02741 | 0.0 | 3.01 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.09 Other | | 0.0743 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 293517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293517 -389.33007 -389.33007 -285.0211 -160.17709 -124.10077 -570.78544 -389.33007 0 293600 -389.33543 -389.33543 -3.8203135 -10.339885 -3.3429895 2.2219341 -389.33543 0 293700 -389.33549 -389.33549 3.3402992 2.2565453 5.6647209 2.0996315 -389.33549 0 293800 -389.33549 -389.33549 0.69233528 -0.14616621 1.5758448 0.64732727 -389.33549 0 293900 -389.33549 -389.33549 -0.53331549 -0.51628433 -0.47290855 -0.6107536 -389.33549 0 294000 -389.33549 -389.33549 -0.15443079 -0.15567374 -0.22017769 -0.087440954 -389.33549 0 294100 -389.33549 -389.33549 -0.0080066053 -0.0097111835 -0.0061737124 -0.0081349201 -389.33549 0 294200 -389.33549 -389.33549 -1.0680787e-05 -1.0053154e-05 -1.1756453e-05 -1.0232753e-05 -389.33549 0 294300 -389.33549 -389.33549 3.6824551e-08 3.8071481e-09 6.8471393e-08 3.8195113e-08 -389.33549 0 294400 -389.33549 -389.33549 -3.8752752e-09 -8.289735e-09 3.0381175e-09 -6.374208e-09 -389.33549 0 294500 -389.33549 -389.33549 2.9342492e-09 7.6886089e-09 1.7206564e-09 -6.0651775e-10 -389.33549 0 294505 -389.33549 -389.33549 -1.5986824e-09 -7.0136062e-09 1.2448326e-09 9.7272648e-10 -389.33549 0 Loop time of 0.99583 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330068807 -389.335489727 -389.335489727 Force two-norm initial, final = 0.752643 9.0006e-12 Force max component initial, final = 0.688382 8.45261e-12 Final line search alpha, max atom move = 1 8.45261e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8239 | 0.8239 | 0.8239 | 0.0 | 82.73 Neigh | 0.06009 | 0.06009 | 0.06009 | 0.0 | 6.03 Comm | 0.029623 | 0.029623 | 0.029623 | 0.0 | 2.97 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08114 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 294505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294505 -389.40557 -389.40557 -229.84475 -114.14865 -99.563593 -475.82202 -389.40557 0 294600 -389.40876 -389.40876 -17.903397 -78.860758 -28.791011 53.941579 -389.40876 0 294700 -389.40887 -389.40887 -0.14472677 -2.0056005 1.1326612 0.43875898 -389.40887 0 294800 -389.40887 -389.40887 0.46024661 0.17517122 0.5047068 0.70086182 -389.40887 0 294900 -389.40887 -389.40887 -0.099408666 -0.22236947 0.18533678 -0.26119331 -389.40887 0 295000 -389.40887 -389.40887 -0.00038216037 -0.0004827479 -0.0006230878 -4.0645404e-05 -389.40887 0 295100 -389.40887 -389.40887 -8.9047201e-06 0.00017092191 2.831644e-05 -0.00022595251 -389.40887 0 295200 -389.40887 -389.40887 6.2721907e-07 5.9196413e-07 6.5716104e-07 6.3253204e-07 -389.40887 0 295249 -389.40887 -389.40887 1.4353433e-10 -1.6719663e-08 9.2568439e-09 7.8934219e-09 -389.40887 0 Loop time of 0.722384 on 1 procs for 744 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4055706 -389.408866979 -389.408866979 Force two-norm initial, final = 0.619088 3.57936e-11 Force max component initial, final = 0.573544 2.01422e-11 Final line search alpha, max atom move = 1 2.01422e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60469 | 0.60469 | 0.60469 | 0.0 | 83.71 Neigh | 0.036607 | 0.036607 | 0.036607 | 0.0 | 5.07 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 2.93 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.09 Other | | 0.05908 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 295249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295249 -389.46452 -389.46452 -176.43116 -86.091199 -72.310389 -370.8919 -389.46452 0 295300 -389.46617 -389.46617 8.7229307 11.306282 -8.9324729 23.794982 -389.46617 0 295400 -389.46625 -389.46625 -0.07403253 0.1609409 -0.0014690611 -0.38156943 -389.46625 0 295500 -389.46625 -389.46625 -0.17978471 -0.19934675 -0.12620554 -0.21380184 -389.46625 0 295600 -389.46625 -389.46625 -0.10024751 -0.11003476 -0.084868428 -0.10583934 -389.46625 0 295700 -389.46625 -389.46625 -0.08340821 -0.085005482 -0.078337471 -0.086881675 -389.46625 0 295800 -389.46625 -389.46625 -0.00015938493 -0.0011567087 -0.0016461076 0.0023246615 -389.46625 0 295900 -389.46625 -389.46625 5.4060665e-05 4.1788644e-05 2.6416063e-05 9.3977289e-05 -389.46625 0 295979 -389.46625 -389.46625 -0.00026521052 -0.00027365761 -0.00027211878 -0.00024985517 -389.46625 0 Loop time of 0.723134 on 1 procs for 730 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464523177 -389.46625202 -389.46625202 Force two-norm initial, final = 0.478564 5.54801e-07 Force max component initial, final = 0.446885 3.29595e-07 Final line search alpha, max atom move = 1 3.29595e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60311 | 0.60311 | 0.60311 | 0.0 | 83.40 Neigh | 0.038862 | 0.038862 | 0.038862 | 0.0 | 5.37 Comm | 0.021314 | 0.021314 | 0.021314 | 0.0 | 2.95 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.05903 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 295979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295979 -389.50263 -389.50263 -123.50018 -67.461076 -45.009444 -258.03001 -389.50263 0 296000 -389.5032 -389.5032 -2.1231131 5.5998148 -13.869405 1.9002507 -389.5032 0 296100 -389.50333 -389.50333 -1.6150391 -1.9549333 -0.48289671 -2.4072873 -389.50333 0 296200 -389.50333 -389.50333 -0.54162659 -0.086961307 -1.0651577 -0.47276075 -389.50333 0 296300 -389.50333 -389.50333 -0.026921875 -0.019678753 -0.063746961 0.0026600888 -389.50333 0 296400 -389.50333 -389.50333 0.00026747604 -0.0012251826 -0.0007723077 0.0027999184 -389.50333 0 296500 -389.50333 -389.50333 -1.2419565e-05 -3.6074503e-05 -2.3375753e-05 2.219156e-05 -389.50333 0 296600 -389.50333 -389.50333 -4.2176945e-09 -3.8178865e-08 5.5776635e-08 -3.0250853e-08 -389.50333 0 296654 -389.50333 -389.50333 6.9664978e-08 7.4519566e-08 7.5629641e-08 5.8845727e-08 -389.50333 0 Loop time of 0.676237 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.50262952 -389.503330314 -389.503330314 Force two-norm initial, final = 0.332032 1.46902e-10 Force max component initial, final = 0.31081 9.10785e-11 Final line search alpha, max atom move = 1 9.10785e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57457 | 0.57457 | 0.57457 | 0.0 | 84.97 Neigh | 0.02481 | 0.02481 | 0.02481 | 0.0 | 3.67 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 2.86 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.10 Other | | 0.05672 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 296654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296654 -389.51825 -389.51825 -70.309338 -48.230948 -19.961602 -142.73546 -389.51825 0 296700 -389.51839 -389.51839 23.304403 39.02159 8.240372 22.651246 -389.51839 0 296800 -389.51841 -389.51841 0.083478584 0.12170973 0.056392017 0.072334006 -389.51841 0 296900 -389.51841 -389.51841 0.00086227376 0.003983575 -0.0010457171 -0.00035103662 -389.51841 0 297000 -389.51841 -389.51841 3.0954515e-05 1.2381442e-05 2.4407106e-05 5.6074997e-05 -389.51841 0 297100 -389.51841 -389.51841 4.3938683e-07 5.5938442e-08 3.8079333e-07 8.8142873e-07 -389.51841 0 297200 -389.51841 -389.51841 1.8543121e-09 -1.115254e-09 1.0023971e-08 -3.3457806e-09 -389.51841 0 297224 -389.51841 -389.51841 1.2274766e-08 2.0801022e-08 1.6895247e-08 -8.7197167e-10 -389.51841 0 Loop time of 0.561737 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518248116 -389.518405797 -389.518405797 Force two-norm initial, final = 0.184816 3.6391e-11 Force max component initial, final = 0.171899 2.50482e-11 Final line search alpha, max atom move = 1 2.50482e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48125 | 0.48125 | 0.48125 | 0.0 | 85.67 Neigh | 0.016582 | 0.016582 | 0.016582 | 0.0 | 2.95 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 2.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.04725 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 297224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297224 -389.51224 -389.51224 -14.933181 -19.389696 1.6607761 -27.070622 -389.51224 0 297300 -389.51226 -389.51226 -0.034393998 -0.072367894 -0.020806278 -0.01000782 -389.51226 0 297400 -389.51226 -389.51226 -5.1362525e-05 -0.0088102298 0.017470698 -0.0088145557 -389.51226 0 297500 -389.51226 -389.51226 -4.2795765e-05 -4.17246e-05 -1.650358e-05 -7.0159116e-05 -389.51226 0 297600 -389.51226 -389.51226 1.3868766e-06 7.8059274e-07 5.4101662e-07 2.8390205e-06 -389.51226 0 297700 -389.51226 -389.51226 -6.1043511e-09 -6.2040184e-09 -6.8482986e-09 -5.2607363e-09 -389.51226 0 297729 -389.51226 -389.51226 -5.6843634e-09 -6.0368792e-09 -6.394895e-09 -4.6213162e-09 -389.51226 0 Loop time of 0.505752 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.512242057 -389.512255918 -389.512255918 Force two-norm initial, final = 0.0426638 1.22746e-11 Force max component initial, final = 0.0325984 7.70042e-12 Final line search alpha, max atom move = 1 7.70042e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44522 | 0.44522 | 0.44522 | 0.0 | 88.03 Neigh | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.30 Comm | 0.01377 | 0.01377 | 0.01377 | 0.0 | 2.72 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.10 Other | | 0.04464 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 297729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297729 -389.48754 -389.48754 38.867249 16.166999 18.060725 82.374024 -389.48754 0 297800 -389.48772 -389.48772 0.86309943 0.20951907 2.696116 -0.31633676 -389.48772 0 297900 -389.48772 -389.48772 0.7262039 1.4617336 0.67391864 0.042959438 -389.48772 0 298000 -389.48772 -389.48772 0.88736498 1.7822884 0.71294432 0.16686226 -389.48772 0 298100 -389.48772 -389.48772 0.026090259 -0.14804514 0.14219419 0.084121724 -389.48772 0 298200 -389.48772 -389.48772 -0.0019566963 -0.00048302529 -0.029322884 0.02393582 -389.48772 0 298300 -389.48772 -389.48772 0.0013620925 0.0012176977 0.001489311 0.0013792687 -389.48772 0 298400 -389.48772 -389.48772 1.068798e-07 1.2104485e-05 -5.5185572e-06 -6.265288e-06 -389.48772 0 298429 -389.48772 -389.48772 -3.1756743e-06 -1.8742619e-06 -4.7949082e-06 -2.8578528e-06 -389.48772 0 Loop time of 0.695677 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.48753613 -389.487718869 -389.487718869 Force two-norm initial, final = 0.112382 7.11522e-09 Force max component initial, final = 0.0991929 5.77436e-09 Final line search alpha, max atom move = 1 5.77436e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59615 | 0.59615 | 0.59615 | 0.0 | 85.69 Neigh | 0.021281 | 0.021281 | 0.021281 | 0.0 | 3.06 Comm | 0.019432 | 0.019432 | 0.019432 | 0.0 | 2.79 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.05792 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 298429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298429 -389.44481 -389.44481 126.52848 51.833377 67.262821 260.48924 -389.44481 0 298500 -389.44558 -389.44558 -6.0948049 -9.8360817 -1.8482658 -6.6000673 -389.44558 0 298600 -389.4456 -389.4456 -3.2600297 -2.9827067 -5.2163973 -1.5809852 -389.4456 0 298700 -389.44561 -389.44561 -3.8217925 -4.0338577 -5.783128 -1.6483918 -389.44561 0 298800 -389.44562 -389.44562 -0.65435271 -1.2491417 -0.57563591 -0.13828055 -389.44562 0 298900 -389.44562 -389.44562 0.017712683 0.028598842 0.022105318 0.0024338878 -389.44562 0 299000 -389.44562 -389.44562 -5.0293975e-06 -0.00033780593 0.00052795744 -0.0002052397 -389.44562 0 299100 -389.44562 -389.44562 -9.0978997e-08 -4.5594511e-09 9.5982681e-07 -1.2282044e-06 -389.44562 0 299200 -389.44562 -389.44562 -6.4524083e-08 -5.4879231e-08 -5.9327966e-08 -7.9365052e-08 -389.44562 0 299237 -389.44562 -389.44562 -3.1235618e-09 -1.8589826e-09 -1.8078089e-09 -5.703894e-09 -389.44562 0 Loop time of 0.834407 on 1 procs for 808 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444805586 -389.445621085 -389.445621085 Force two-norm initial, final = 0.338045 9.85974e-12 Force max component initial, final = 0.313695 6.86822e-12 Final line search alpha, max atom move = 1 6.86822e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70829 | 0.70829 | 0.70829 | 0.0 | 84.89 Neigh | 0.032022 | 0.032022 | 0.032022 | 0.0 | 3.84 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.85 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.06932 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 299237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299237 -389.40122 -389.40122 97.747975 64.861407 26.542151 201.84037 -389.40122 0 299300 -389.40199 -389.40199 -2.6597514 -0.48150785 0.68012151 -8.177868 -389.40199 0 299400 -389.402 -389.402 0.39651251 0.2147158 0.48731204 0.48750968 -389.402 0 299500 -389.402 -389.402 0.056346369 -0.01212854 0.22534505 -0.044177404 -389.402 0 299600 -389.402 -389.402 0.11179101 0.12141155 0.11460782 0.09935366 -389.402 0 299700 -389.402 -389.402 0.021835687 0.019685165 0.017149311 0.028672586 -389.402 0 299800 -389.402 -389.402 0.0002498807 0.00089725434 -0.0022439227 0.0020963104 -389.402 0 299900 -389.402 -389.402 0.0026395903 0.0039742568 0.0016831507 0.0022613635 -389.402 0 300000 -389.402 -389.402 5.3432399e-07 -9.1974273e-06 8.4893157e-06 2.3110835e-06 -389.402 0 300100 -389.402 -389.402 2.019296e-08 -1.9419234e-08 1.3061125e-08 6.6936989e-08 -389.402 0 300153 -389.402 -389.402 -2.4013128e-08 -2.5864815e-08 -1.5097759e-08 -3.1076812e-08 -389.402 0 Loop time of 0.893392 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 = -389.401219447 -389.402003371 -389.402003371 Force two-norm initial, final = 0.26996 5.80751e-11 Force max component initial, final = 0.243114 3.74287e-11 Final line search alpha, max atom move = 1 3.74287e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76492 | 0.76492 | 0.76492 | 0.0 | 85.62 Neigh | 0.028426 | 0.028426 | 0.028426 | 0.0 | 3.18 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 2.82 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.10 Other | | 0.07378 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 300153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300153 -389.3501 -389.3501 136.43601 99.929846 30.839083 278.53909 -389.3501 0 300200 -389.3513 -389.3513 -8.7896706 -27.461053 9.4140829 -8.3220419 -389.3513 0 300300 -389.35141 -389.35141 -0.15040966 -0.095039608 -0.29431934 -0.061870034 -389.35141 0 300400 -389.35141 -389.35141 -0.0040627733 0.0023287024 -0.0040438819 -0.01047314 -389.35141 0 300500 -389.35141 -389.35141 -0.0012848099 0.0018559854 -0.00037823588 -0.0053321791 -389.35141 0 300583 -389.35141 -389.35141 -8.7398667e-06 -0.00031906592 8.058543e-05 0.00021226089 -389.35141 0 Loop time of 0.435686 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350104454 -389.351412771 -389.351412771 Force two-norm initial, final = 0.371647 5.28401e-07 Force max component initial, final = 0.335553 3.84456e-07 Final line search alpha, max atom move = 1 3.84456e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36439 | 0.36439 | 0.36439 | 0.0 | 83.63 Neigh | 0.022962 | 0.022962 | 0.022962 | 0.0 | 5.27 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 2.90 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.03521 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 300583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300583 -389.29785 -389.29785 165.66564 129.6906 31.895781 335.41054 -389.29785 0 300600 -389.2992 -389.2992 52.10125 43.97484 73.230375 39.098534 -389.2992 0 300700 -389.29957 -389.29957 -5.747181 -9.330578 -1.8562485 -6.0547165 -389.29957 0 300800 -389.29959 -389.29959 -5.1861963 -1.9871772 -7.1394432 -6.4319686 -389.29959 0 300900 -389.2996 -389.2996 -3.4675914 -2.2235805 -2.1427982 -6.0363954 -389.2996 0 301000 -389.29961 -389.29961 1.658037 3.0007744 2.5274752 -0.55413864 -389.29961 0 301100 -389.29961 -389.29961 1.1176941 0.59347003 -0.071771127 2.8313834 -389.29961 0 301200 -389.29961 -389.29961 0.8125153 0.77797226 0.011989828 1.6475838 -389.29961 0 301300 -389.29961 -389.29961 -0.70329468 -0.72788011 -0.76540444 -0.61659948 -389.29961 0 301400 -389.29961 -389.29961 0.039142951 -0.0073279773 -0.0059637542 0.13072059 -389.29961 0 301500 -389.29961 -389.29961 -0.00031703195 -0.00017415588 -0.0001560515 -0.00062088847 -389.29961 0 301600 -389.29961 -389.29961 6.9185934e-07 1.9209137e-05 -0.00012076421 0.00010363065 -389.29961 0 301700 -389.29961 -389.29961 -2.9691804e-06 -2.3268914e-06 -4.0679245e-06 -2.5127251e-06 -389.29961 0 301769 -389.29961 -389.29961 -3.3436033e-09 -2.2631734e-09 -3.5902979e-09 -4.1773388e-09 -389.29961 0 Loop time of 1.18566 on 1 procs for 1186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297847994 -389.299613246 -389.299613246 Force two-norm initial, final = 0.447902 8.33592e-12 Force max component initial, final = 0.404162 5.03298e-12 Final line search alpha, max atom move = 1 5.03298e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0094 | 1.0094 | 1.0094 | 0.0 | 85.13 Neigh | 0.042774 | 0.042774 | 0.042774 | 0.0 | 3.61 Comm | 0.033963 | 0.033963 | 0.033963 | 0.0 | 2.86 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.09 Other | | 0.09824 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 301769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301769 -389.24978 -389.24978 183.00247 150.05453 30.699104 368.25379 -389.24978 0 301800 -389.25156 -389.25156 -11.615884 -18.32776 -5.5553011 -10.964591 -389.25156 0 301900 -389.25178 -389.25178 -0.95299496 -7.6403835 -2.4111338 7.1925325 -389.25178 0 302000 -389.25179 -389.25179 -0.093901009 -0.069208854 -0.19520577 -0.017288407 -389.25179 0 302100 -389.25179 -389.25179 0.011450691 0.033091359 -0.006645932 0.007906645 -389.25179 0 302200 -389.25179 -389.25179 0.0051420399 0.022090984 -0.015566739 0.0089018743 -389.25179 0 302246 -389.25179 -389.25179 -8.6194352e-06 0.00052293708 0.00014987073 -0.00069866612 -389.25179 0 Loop time of 0.479607 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249775088 -389.251790864 -389.251790864 Force two-norm initial, final = 0.492308 1.33919e-06 Force max component initial, final = 0.443872 8.42024e-07 Final line search alpha, max atom move = 1 8.42024e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39944 | 0.39944 | 0.39944 | 0.0 | 83.28 Neigh | 0.027043 | 0.027043 | 0.027043 | 0.0 | 5.64 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 2.90 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.09 Other | | 0.03866 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 302246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302246 -389.20992 -389.20992 186.12735 156.58301 28.359913 373.43913 -389.20992 0 302300 -389.21164 -389.21164 37.805366 41.25857 17.137231 55.020297 -389.21164 0 302400 -389.21186 -389.21186 -2.3910852 -14.674046 3.2528589 4.2479319 -389.21186 0 302500 -389.21187 -389.21187 0.31277126 0.66973297 0.56590156 -0.29732075 -389.21187 0 302600 -389.21187 -389.21187 -0.24017357 -0.10832637 -0.082861578 -0.52933275 -389.21187 0 302700 -389.21187 -389.21187 -0.1752119 -0.15362059 -0.26373274 -0.10828236 -389.21187 0 302800 -389.21187 -389.21187 -7.0968867e-06 -4.916347e-05 9.6077952e-06 1.8265014e-05 -389.21187 0 302892 -389.21187 -389.21187 -9.4846203e-08 1.0403733e-06 -1.0485792e-06 -2.763327e-07 -389.21187 0 Loop time of 0.648476 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 = -389.209915067 -389.211866959 -389.211866959 Force two-norm initial, final = 0.49893 3.38458e-09 Force max component initial, final = 0.45028 1.26512e-09 Final line search alpha, max atom move = 1 1.26512e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53353 | 0.53353 | 0.53353 | 0.0 | 82.27 Neigh | 0.044026 | 0.044026 | 0.044026 | 0.0 | 6.79 Comm | 0.01921 | 0.01921 | 0.01921 | 0.0 | 2.96 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.09 Other | | 0.05101 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 302892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302892 -389.18053 -389.18053 173.24965 145.11657 25.689327 348.94304 -389.18053 0 302900 -389.18131 -389.18131 -44.5245 -43.826005 -43.848839 -45.898657 -389.18131 0 303000 -389.18207 -389.18207 -3.629035 -3.6978814 -3.6264184 -3.5628052 -389.18207 0 303100 -389.18209 -389.18209 -1.1639418 -1.984423 0.041760456 -1.5491628 -389.18209 0 303200 -389.18209 -389.18209 -0.37134387 0.072736454 -0.77678011 -0.40998795 -389.18209 0 303300 -389.18209 -389.18209 0.010209518 0.0086983718 0.020252891 0.0016772901 -389.18209 0 303345 -389.18209 -389.18209 0.020889399 0.015553663 0.020056658 0.027057877 -389.18209 0 Loop time of 0.459514 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180532573 -389.182090305 -389.182090305 Force two-norm initial, final = 0.463748 7.0426e-05 Force max component initial, final = 0.4209 3.26339e-05 Final line search alpha, max atom move = 1 3.26339e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3799 | 0.3799 | 0.3799 | 0.0 | 82.67 Neigh | 0.028844 | 0.028844 | 0.028844 | 0.0 | 6.28 Comm | 0.013521 | 0.013521 | 0.013521 | 0.0 | 2.94 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.10 Other | | 0.03672 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 303345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303345 -389.16212 -389.16212 144.27168 113.48352 22.994412 296.3371 -389.16212 0 303400 -389.163 -389.163 11.050801 4.401268 18.182712 10.568423 -389.163 0 303500 -389.16309 -389.16309 -0.85078296 -4.1439468 0.94868455 0.64291332 -389.16309 0 303600 -389.16309 -389.16309 0.39778347 0.46290179 -0.052781169 0.78322979 -389.16309 0 303700 -389.16309 -389.16309 0.0068133736 0.044399515 0.02480208 -0.048761474 -389.16309 0 303800 -389.16309 -389.16309 -0.00092505523 -0.0018668054 -0.0013422908 0.00043393053 -389.16309 0 303900 -389.16309 -389.16309 1.3602795e-06 1.4454818e-05 1.4161067e-05 -2.4535046e-05 -389.16309 0 304000 -389.16309 -389.16309 4.0572938e-06 3.6056251e-06 3.4820016e-06 5.0842547e-06 -389.16309 0 304100 -389.16309 -389.16309 -3.4531584e-09 -1.9248032e-08 7.8954151e-09 9.93142e-10 -389.16309 0 304200 -389.16309 -389.16309 6.8829125e-09 2.1589875e-09 1.2554193e-08 5.9355572e-09 -389.16309 0 304208 -389.16309 -389.16309 3.83166e-09 1.1384311e-08 -2.8497095e-09 2.9603784e-09 -389.16309 0 Loop time of 0.868746 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.162122336 -389.163086827 -389.163086827 Force two-norm initial, final = 0.38796 1.57024e-11 Force max component initial, final = 0.357572 1.37396e-11 Final line search alpha, max atom move = 1 1.37396e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74803 | 0.74803 | 0.74803 | 0.0 | 86.10 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 2.55 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 2.78 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.07334 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 304208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304208 -389.15402 -389.15402 103.94418 65.787031 20.883368 225.16214 -389.15402 0 304300 -389.15443 -389.15443 1.8489945 5.5015473 -2.5641924 2.6096287 -389.15443 0 304400 -389.15444 -389.15444 0.74253784 -0.13576551 1.3225018 1.0408772 -389.15444 0 304500 -389.15444 -389.15444 0.084403542 0.10704872 0.039767273 0.10639464 -389.15444 0 304600 -389.15444 -389.15444 -0.17564188 -0.20219368 0.021729852 -0.34646181 -389.15444 0 304700 -389.15444 -389.15444 0.016947318 0.017801821 0.014934013 0.01810612 -389.15444 0 304800 -389.15444 -389.15444 -0.00026226037 -0.0003544789 5.6907569e-05 -0.00048920979 -389.15444 0 304900 -389.15444 -389.15444 -3.4898795e-08 1.3819427e-06 -5.5619469e-06 4.0753079e-06 -389.15444 0 305000 -389.15444 -389.15444 -1.1908861e-07 -1.38486e-07 -6.8057871e-08 -1.5072196e-07 -389.15444 0 305049 -389.15444 -389.15444 -1.286862e-08 -1.3589419e-08 -1.2452074e-08 -1.2564368e-08 -389.15444 0 Loop time of 0.847273 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.154018904 -389.154439235 -389.154439235 Force two-norm initial, final = 0.285908 2.83118e-11 Force max component initial, final = 0.271769 1.64051e-11 Final line search alpha, max atom move = 1 1.64051e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73214 | 0.73214 | 0.73214 | 0.0 | 86.41 Neigh | 0.018974 | 0.018974 | 0.018974 | 0.0 | 2.24 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 2.82 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.10 Other | | 0.07128 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 305049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305049 -389.1553 -389.1553 58.15428 10.081453 20.301962 144.07943 -389.1553 0 305100 -389.1554 -389.1554 0.8817293 1.8138165 -1.0194073 1.8507786 -389.1554 0 305200 -389.15541 -389.15541 0.3171292 -0.15881691 0.36253562 0.74766889 -389.15541 0 305300 -389.15541 -389.15541 -0.011873673 -0.011323395 -0.012754401 -0.011543222 -389.15541 0 305380 -389.15541 -389.15541 -0.00037291472 -0.00051038353 -0.00017640307 -0.00043195755 -389.15541 0 Loop time of 0.368712 on 1 procs for 331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155299718 -389.155414064 -389.155414064 Force two-norm initial, final = 0.177112 9.0002e-07 Force max component initial, final = 0.173938 6.16235e-07 Final line search alpha, max atom move = 1 6.16235e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29949 | 0.29949 | 0.29949 | 0.0 | 81.23 Neigh | 0.027936 | 0.027936 | 0.027936 | 0.0 | 7.58 Comm | 0.011029 | 0.011029 | 0.011029 | 0.0 | 2.99 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.09 Other | | 0.02987 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 305380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305380 -389.16527 -389.16527 12.685346 -44.292254 21.848488 60.499805 -389.16527 0 305400 -389.16538 -389.16538 0.8788918 0.36285882 1.4184416 0.85537497 -389.16538 0 305500 -389.16538 -389.16538 0.043849839 0.056919905 -0.005313917 0.079943529 -389.16538 0 305566 -389.16538 -389.16538 0.026132261 0.021438873 0.033931212 0.023026699 -389.16538 0 Loop time of 0.188885 on 1 procs for 186 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 = -389.165271513 -389.165382802 -389.165382802 Force two-norm initial, final = 0.101509 6.83221e-05 Force max component initial, final = 0.0730448 4.09656e-05 Final line search alpha, max atom move = 1 4.09656e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16357 | 0.16357 | 0.16357 | 0.0 | 86.60 Neigh | 0.0039217 | 0.0039217 | 0.0039217 | 0.0 | 2.08 Comm | 0.0052304 | 0.0052304 | 0.0052304 | 0.0 | 2.77 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.11 Other | | 0.01593 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305566 -389.18345 -389.18345 -28.841074 -91.2621 24.31104 -19.572162 -389.18345 0 305600 -389.18379 -389.18379 -1.2462982 -1.3157242 -1.3740515 -1.0491191 -389.18379 0 305700 -389.1838 -389.1838 1.0882852 0.29312359 1.4364365 1.5352956 -389.1838 0 305800 -389.1838 -389.1838 0.78310448 -0.3320512 0.45989641 2.2214682 -389.1838 0 305900 -389.1838 -389.1838 0.36007037 -0.19883061 0.51127772 0.76776399 -389.1838 0 306000 -389.1838 -389.1838 -0.0002032326 -0.0024512998 0.011487236 -0.0096456335 -389.1838 0 306100 -389.1838 -389.1838 0.00043330099 0.00055459333 0.00038150187 0.00036380777 -389.1838 0 306200 -389.1838 -389.1838 -2.9257523e-07 -7.6451581e-06 2.6494111e-06 4.1180213e-06 -389.1838 0 306300 -389.1838 -389.1838 3.1976413e-10 4.4697045e-10 2.6764163e-09 -2.1640943e-09 -389.1838 0 306307 -389.1838 -389.1838 -4.1322107e-09 -2.3198303e-08 5.1140151e-09 5.6876556e-09 -389.1838 0 Loop time of 0.718046 on 1 procs for 741 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 = -389.183447143 -389.183798403 -389.183798403 Force two-norm initial, final = 0.130984 2.97636e-11 Force max component initial, final = 0.110186 2.80102e-11 Final line search alpha, max atom move = 1 2.80102e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63132 | 0.63132 | 0.63132 | 0.0 | 87.92 Neigh | 0.006006 | 0.006006 | 0.006006 | 0.0 | 0.84 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 2.69 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.10 Other | | 0.0605 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306307 -389.20921 -389.20921 -64.121391 -126.99851 26.010873 -91.376539 -389.20921 0 306400 -389.2099 -389.2099 2.2004956 -3.3136976 8.2718188 1.6433657 -389.2099 0 306500 -389.2099 -389.2099 0.17097901 0.18831919 0.15413777 0.17048007 -389.2099 0 306600 -389.2099 -389.2099 -0.0012677439 0.00064296405 -0.0061333785 0.0016871828 -389.2099 0 306700 -389.2099 -389.2099 0.0086576915 0.0081864679 0.0085778091 0.0092087976 -389.2099 0 306800 -389.2099 -389.2099 1.4767127e-08 6.6869971e-07 3.7455936e-07 -9.989577e-07 -389.2099 0 306900 -389.2099 -389.2099 3.3619091e-09 8.1011465e-10 6.3131129e-08 -5.3855517e-08 -389.2099 0 306940 -389.2099 -389.2099 -2.2326163e-09 -1.0160134e-08 6.1139341e-09 -2.6516489e-09 -389.2099 0 Loop time of 0.644931 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 = -389.209205399 -389.209903764 -389.209903764 Force two-norm initial, final = 0.206841 1.48593e-11 Force max component initial, final = 0.153318 1.2266e-11 Final line search alpha, max atom move = 1 1.2266e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55975 | 0.55975 | 0.55975 | 0.0 | 86.79 Neigh | 0.010403 | 0.010403 | 0.010403 | 0.0 | 1.61 Comm | 0.018067 | 0.018067 | 0.018067 | 0.0 | 2.80 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.05593 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 306940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306940 -389.24132 -389.24132 -90.718622 -148.33066 26.227207 -150.05241 -389.24132 0 307000 -389.24229 -389.24229 -1.7885462 -9.4685616 5.2497539 -1.146831 -389.24229 0 307100 -389.24232 -389.24232 -1.6374154 -3.3423164 -1.0158101 -0.55411988 -389.24232 0 307200 -389.24232 -389.24232 -0.044956543 0.01830228 -0.057492539 -0.095679371 -389.24232 0 307300 -389.24232 -389.24232 -0.05544034 -0.06274864 -0.0531856 -0.050386779 -389.24232 0 307400 -389.24232 -389.24232 -5.9218249e-06 7.0801098e-07 -2.9240833e-05 1.0767347e-05 -389.24232 0 307500 -389.24232 -389.24232 -2.0797177e-07 -2.7047474e-06 9.751219e-07 1.1057102e-06 -389.24232 0 307600 -389.24232 -389.24232 -5.8425383e-09 -2.2069629e-08 -2.2340084e-08 2.6882098e-08 -389.24232 0 307650 -389.24232 -389.24232 -2.7229742e-08 -2.5567281e-08 -3.6362222e-08 -1.9759724e-08 -389.24232 0 Loop time of 0.701554 on 1 procs for 710 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 = -389.241320834 -389.242318501 -389.242318501 Force two-norm initial, final = 0.271957 5.8858e-11 Force max component initial, final = 0.181121 4.3875e-11 Final line search alpha, max atom move = 1 4.3875e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61154 | 0.61154 | 0.61154 | 0.0 | 87.17 Neigh | 0.010294 | 0.010294 | 0.010294 | 0.0 | 1.47 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 2.75 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.09 Other | | 0.05961 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307650 -389.2776 -389.2776 -105.55007 -152.02901 24.982246 -189.60345 -389.2776 0 307700 -389.2787 -389.2787 -6.0845404 -14.642403 0.64829698 -4.2595158 -389.2787 0 307800 -389.27872 -389.27872 0.061519286 1.8984676 -1.7164816 0.0025717944 -389.27872 0 307900 -389.27872 -389.27872 0.16713222 0.029362521 0.23407764 0.23795648 -389.27872 0 308000 -389.27872 -389.27872 -0.01602931 -0.024425921 -0.012254704 -0.011407304 -389.27872 0 308100 -389.27872 -389.27872 -9.0996685e-08 1.7920577e-07 -1.7923838e-07 -2.7295745e-07 -389.27872 0 308174 -389.27872 -389.27872 -2.0501416e-07 -2.4248471e-07 -1.6294976e-07 -2.0960801e-07 -389.27872 0 Loop time of 0.519023 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 = -389.277598023 -389.278722645 -389.278722645 Force two-norm initial, final = 0.309337 4.34346e-10 Force max component initial, final = 0.228816 2.92617e-10 Final line search alpha, max atom move = 1 2.92617e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45145 | 0.45145 | 0.45145 | 0.0 | 86.98 Neigh | 0.0086849 | 0.0086849 | 0.0086849 | 0.0 | 1.67 Comm | 0.014276 | 0.014276 | 0.014276 | 0.0 | 2.75 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.04397 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 308174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308174 -389.31475 -389.31475 -107.92623 -139.12427 23.050524 -207.70494 -389.31475 0 308200 -389.3157 -389.3157 -70.966796 -60.300347 -105.49369 -47.10635 -389.3157 0 308300 -389.31579 -389.31579 10.689324 7.05613 10.943034 14.068809 -389.31579 0 308400 -389.31579 -389.31579 0.42793532 0.28950614 0.94048191 0.053817917 -389.31579 0 308500 -389.31579 -389.31579 0.15156784 0.19579096 0.22277386 0.036138706 -389.31579 0 308600 -389.31579 -389.31579 -0.058602402 -0.092013284 -0.04752729 -0.03626663 -389.31579 0 308700 -389.31579 -389.31579 -0.0011229769 -0.0086252191 -0.0109629 0.016219188 -389.31579 0 308800 -389.31579 -389.31579 0.041986504 0.033849024 0.045513452 0.046597036 -389.31579 0 308900 -389.31579 -389.31579 0.034099741 0.039173996 0.027042994 0.036082233 -389.31579 0 309000 -389.31579 -389.31579 -2.0431833e-06 1.4349058e-05 -3.1641697e-05 1.1163089e-05 -389.31579 0 309100 -389.31579 -389.31579 -1.4244711e-05 -2.516455e-05 1.2532772e-05 -3.0102356e-05 -389.31579 0 309200 -389.31579 -389.31579 -1.7190718e-07 -1.4681786e-07 -2.0076238e-07 -1.681413e-07 -389.31579 0 309300 -389.31579 -389.31579 -6.0624894e-09 5.0837095e-09 -2.4423411e-08 1.1522329e-09 -389.31579 0 309319 -389.31579 -389.31579 2.5111424e-09 1.6984343e-09 3.1325874e-09 2.7024055e-09 -389.31579 0 Loop time of 1.13206 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314747877 -389.315787465 -389.315787465 Force two-norm initial, final = 0.315554 8.37587e-12 Force max component initial, final = 0.250606 3.77822e-12 Final line search alpha, max atom move = 1 3.77822e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98898 | 0.98898 | 0.98898 | 0.0 | 87.36 Neigh | 0.014969 | 0.014969 | 0.014969 | 0.0 | 1.32 Comm | 0.030575 | 0.030575 | 0.030575 | 0.0 | 2.70 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.03 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.10 Other | | 0.09609 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 309319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309319 -389.34859 -389.34859 -98.477122 -113.83072 22.032819 -203.63346 -389.34859 0 309400 -389.34937 -389.34937 0.3716663 -1.7847199 0.1117049 2.7880139 -389.34937 0 309500 -389.34937 -389.34937 -0.17726847 -0.11900012 -0.16369552 -0.24910978 -389.34937 0 309600 -389.34937 -389.34937 -0.21454025 -0.41748796 -0.035787457 -0.19034533 -389.34937 0 309700 -389.34937 -389.34937 0.019680263 -0.019570777 -0.048280206 0.12689177 -389.34937 0 309800 -389.34937 -389.34937 -0.041737546 -0.12228908 -0.00033840014 -0.0025851543 -389.34937 0 309900 -389.34937 -389.34937 -9.5984244e-05 -0.00035325721 0.00025689322 -0.00019158874 -389.34937 0 310000 -389.34937 -389.34937 -1.4685223e-06 -3.7400016e-06 -2.7456587e-08 -6.3810865e-07 -389.34937 0 310100 -389.34937 -389.34937 8.8755792e-10 5.9217988e-09 -4.9545429e-10 -2.7636707e-09 -389.34937 0 310108 -389.34937 -389.34937 -6.3442672e-10 -2.9849027e-12 -7.9508228e-10 -1.105213e-09 -389.34937 0 Loop time of 0.801961 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 = -389.348588475 -389.349371747 -389.349371747 Force two-norm initial, final = 0.292347 3.04193e-12 Force max component initial, final = 0.245641 1.33328e-12 Final line search alpha, max atom move = 1 1.33328e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6925 | 0.6925 | 0.6925 | 0.0 | 86.35 Neigh | 0.017317 | 0.017317 | 0.017317 | 0.0 | 2.16 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.81 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.06861 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 310108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310108 -389.37451 -389.37451 -79.241547 -82.650557 23.212716 -178.2868 -389.37451 0 310200 -389.37494 -389.37494 7.4468715 12.560376 10.600203 -0.81996431 -389.37494 0 310300 -389.37496 -389.37496 0.19896834 0.050072824 0.35371533 0.19311685 -389.37496 0 310400 -389.37496 -389.37496 0.084508084 0.14156267 0.051834536 0.060127046 -389.37496 0 310500 -389.37496 -389.37496 -0.14920499 -0.19237389 -0.11896483 -0.13627627 -389.37496 0 310600 -389.37496 -389.37496 4.0041699e-06 4.1712558e-05 -2.022305e-06 -2.7677744e-05 -389.37496 0 310652 -389.37496 -389.37496 -5.0759737e-08 1.5582434e-06 -9.8960951e-07 -7.209131e-07 -389.37496 0 Loop time of 0.561136 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374511815 -389.374964074 -389.374964074 Force two-norm initial, final = 0.244487 8.95519e-09 Force max component initial, final = 0.215025 2.27743e-09 Final line search alpha, max atom move = 1 2.27743e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47257 | 0.47257 | 0.47257 | 0.0 | 84.22 Neigh | 0.025949 | 0.025949 | 0.025949 | 0.0 | 4.62 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 2.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04594 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 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 : 310652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310652 -389.38812 -389.38812 -53.225192 -52.997817 27.847244 -134.525 -389.38812 0 310700 -389.38826 -389.38826 -4.8968907 -10.161279 -2.5832634 -1.9461301 -389.38826 0 310800 -389.38827 -389.38827 -3.3768207 -7.1422771 -2.311192 -0.67699295 -389.38827 0 310900 -389.38828 -389.38828 -1.8618174 -1.2229551 -0.090521672 -4.2719753 -389.38828 0 311000 -389.38828 -389.38828 -1.7123939 -0.15840696 -2.67152 -2.3072549 -389.38828 0 311100 -389.38828 -389.38828 -0.46836005 -0.20334417 -0.05040533 -1.1513307 -389.38828 0 311200 -389.38828 -389.38828 -0.42114189 -0.33960234 -0.34162723 -0.5821961 -389.38828 0 311300 -389.38828 -389.38828 -0.11884707 -0.058402651 -0.034593275 -0.26354529 -389.38828 0 311400 -389.38828 -389.38828 0.038738746 0.041791004 0.034745182 0.039680053 -389.38828 0 311408 -389.38828 -389.38828 -0.0018307643 -0.0016511368 -0.0016553492 -0.002185807 -389.38828 0 Loop time of 0.749873 on 1 procs for 756 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 = -389.388117082 -389.388282548 -389.388282548 Force two-norm initial, final = 0.179448 4.98374e-06 Force max component initial, final = 0.162222 2.63602e-06 Final line search alpha, max atom move = 1 2.63602e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64304 | 0.64304 | 0.64304 | 0.0 | 85.75 Neigh | 0.023748 | 0.023748 | 0.023748 | 0.0 | 3.17 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 2.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06155 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 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 : 311408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311408 -389.38587 -389.38587 -22.34929 -29.166381 37.260949 -75.142437 -389.38587 0 311500 -389.3859 -389.3859 -1.9379286 -4.1576831 0.17950349 -1.8356061 -389.3859 0 311600 -389.3859 -389.3859 -1.2270029 -1.9906763 0.089943211 -1.7802756 -389.3859 0 311700 -389.3859 -389.3859 -0.3881528 -0.33366002 -0.54525626 -0.28554212 -389.3859 0 311800 -389.3859 -389.3859 -0.04383521 -0.091305973 0.012977321 -0.053176979 -389.3859 0 311824 -389.3859 -389.3859 -0.10645166 -0.1168379 -0.097255844 -0.10526125 -389.3859 0 Loop time of 0.410224 on 1 procs for 416 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 = -389.385865804 -389.385902159 -389.385902159 Force two-norm initial, final = 0.108043 0.000267845 Force max component initial, final = 0.0906047 0.000140878 Final line search alpha, max atom move = 1 0.000140878 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35792 | 0.35792 | 0.35792 | 0.0 | 87.25 Neigh | 0.0062771 | 0.0062771 | 0.0062771 | 0.0 | 1.53 Comm | 0.011227 | 0.011227 | 0.011227 | 0.0 | 2.74 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.10 Other | | 0.03429 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 311824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311824 -389.36577 -389.36577 13.911988 -8.6171581 50.868289 -0.51516703 -389.36577 0 311900 -389.36594 -389.36594 0.59718063 1.0205116 0.63143994 0.1395903 -389.36594 0 312000 -389.36594 -389.36594 0.07281711 0.10296259 0.044341624 0.071147114 -389.36594 0 312100 -389.36594 -389.36594 0.23706734 0.38995208 0.28309786 0.038152074 -389.36594 0 312200 -389.36594 -389.36594 -0.21624267 -0.23379292 -0.20039031 -0.21454479 -389.36594 0 312300 -389.36594 -389.36594 2.963309e-06 -1.0356459e-05 0.00015164206 -0.00013239567 -389.36594 0 312400 -389.36594 -389.36594 2.3982109e-06 1.9616587e-06 2.709027e-06 2.5239471e-06 -389.36594 0 312500 -389.36594 -389.36594 3.8585588e-09 5.1619698e-09 5.8276447e-09 5.8606197e-10 -389.36594 0 312570 -389.36594 -389.36594 -2.7227644e-09 -7.7496694e-10 -3.9311415e-09 -3.4621849e-09 -389.36594 0 Loop time of 0.761068 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365765789 -389.365935449 -389.365935449 Force two-norm initial, final = 0.0783546 7.16231e-12 Force max component initial, final = 0.0613334 4.73965e-12 Final line search alpha, max atom move = 1 4.73965e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66747 | 0.66747 | 0.66747 | 0.0 | 87.70 Neigh | 0.0060675 | 0.0060675 | 0.0060675 | 0.0 | 0.80 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 2.72 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.10 Other | | 0.06591 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 312570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312570 -389.3278 -389.3278 58.080234 16.818886 67.25321 90.168605 -389.3278 0 312600 -389.32844 -389.32844 2.5646155 10.563416 0.67981604 -3.5493854 -389.32844 0 312700 -389.32847 -389.32847 -2.5848703 -3.8087799 -1.0213053 -2.9245257 -389.32847 0 312800 -389.32847 -389.32847 -2.2410491 -3.4958558 -0.48974172 -2.7375497 -389.32847 0 312900 -389.32847 -389.32847 -1.1466132 -1.7096699 -0.61048764 -1.1196821 -389.32847 0 313000 -389.32848 -389.32848 -0.0046196484 -0.030209149 -0.00644376 0.022793964 -389.32848 0 313100 -389.32848 -389.32848 -2.6744267e-05 -0.00039166541 -6.8155256e-06 0.00031824814 -389.32848 0 313200 -389.32848 -389.32848 -6.4306358e-08 1.7179987e-06 -5.4657075e-06 3.5547897e-06 -389.32848 0 313224 -389.32848 -389.32848 6.1152186e-06 5.1926651e-06 8.7085309e-06 4.4444596e-06 -389.32848 0 Loop time of 0.653132 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327799594 -389.328475096 -389.328475096 Force two-norm initial, final = 0.161764 1.37455e-08 Force max component initial, final = 0.108723 1.05008e-08 Final line search alpha, max atom move = 1 1.05008e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56402 | 0.56402 | 0.56402 | 0.0 | 86.36 Neigh | 0.015662 | 0.015662 | 0.015662 | 0.0 | 2.40 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 2.79 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.05449 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 313224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313224 -389.27429 -389.27429 110.25626 55.113144 83.904322 191.75131 -389.27429 0 313300 -389.2759 -389.2759 -1.7751457 0.094734915 -5.2092644 -0.21090767 -389.2759 0 313400 -389.27594 -389.27594 0.056496035 0.096327079 0.028822336 0.044338691 -389.27594 0 313500 -389.27594 -389.27594 0.12694695 0.080030678 0.28547323 0.015336932 -389.27594 0 313600 -389.27594 -389.27594 0.058149709 0.065863419 0.056507204 0.052078505 -389.27594 0 313700 -389.27594 -389.27594 -0.0021591078 -0.0016484097 -0.0034673832 -0.0013615305 -389.27594 0 313800 -389.27594 -389.27594 8.9965918e-05 0.00013019729 7.9469422e-05 6.0231042e-05 -389.27594 0 313900 -389.27594 -389.27594 -2.9070756e-06 -2.7950295e-06 -3.2724123e-06 -2.6537849e-06 -389.27594 0 313930 -389.27594 -389.27594 5.3674894e-07 5.6890328e-07 5.4638294e-07 4.9496059e-07 -389.27594 0 Loop time of 0.724909 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274286977 -389.275938095 -389.275938095 Force two-norm initial, final = 0.289016 1.13803e-09 Force max component initial, final = 0.231237 6.86285e-10 Final line search alpha, max atom move = 1 6.86285e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61162 | 0.61162 | 0.61162 | 0.0 | 84.37 Neigh | 0.032846 | 0.032846 | 0.032846 | 0.0 | 4.53 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 2.84 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.09 Other | | 0.05904 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 313930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313930 -389.21018 -389.21018 166.15626 103.87784 98.259925 296.33103 -389.21018 0 314000 -389.21323 -389.21323 -50.63068 -35.656869 -37.143718 -79.091452 -389.21323 0 314100 -389.21329 -389.21329 -0.22845298 -0.25059667 0.040811121 -0.47557339 -389.21329 0 314200 -389.21329 -389.21329 -0.27269467 -0.51619317 -0.22344586 -0.078444978 -389.21329 0 314300 -389.2133 -389.2133 -0.00082447 0.0010348701 -0.049949997 0.046441717 -389.2133 0 314400 -389.2133 -389.2133 -0.0064813497 -0.022221275 0.0066640438 -0.0038868173 -389.2133 0 314500 -389.2133 -389.2133 -0.0059014129 -0.0016180759 -0.0082366689 -0.007849494 -389.2133 0 314600 -389.2133 -389.2133 -0.0013595224 -0.0016701227 -0.0011668596 -0.001241585 -389.2133 0 314700 -389.2133 -389.2133 -2.8888839e-08 1.7362065e-06 5.1194552e-06 -6.9423282e-06 -389.2133 0 314800 -389.2133 -389.2133 -5.5992717e-09 -2.0542008e-08 5.2082727e-09 -1.4640795e-09 -389.2133 0 314869 -389.2133 -389.2133 1.0084652e-08 9.0042608e-09 1.5178461e-08 6.0712333e-09 -389.2133 0 Loop time of 0.960822 on 1 procs for 939 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 = -389.210178203 -389.213295043 -389.213295043 Force two-norm initial, final = 0.42762 2.56433e-11 Force max component initial, final = 0.357437 1.83138e-11 Final line search alpha, max atom move = 1 1.83138e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82351 | 0.82351 | 0.82351 | 0.0 | 85.71 Neigh | 0.029039 | 0.029039 | 0.029039 | 0.0 | 3.02 Comm | 0.026759 | 0.026759 | 0.026759 | 0.0 | 2.79 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.10 Other | | 0.08037 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 314869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314869 -389.14274 -389.14274 220.46494 159.26725 107.59635 394.53123 -389.14274 0 314900 -389.14708 -389.14708 -2.0146619 4.1559939 -6.9809195 -3.21906 -389.14708 0 315000 -389.14768 -389.14768 -1.1406893 -8.5127449 5.0888076 0.0018695918 -389.14768 0 315100 -389.14769 -389.14769 -0.76983213 -0.47066429 -1.0571868 -0.78164535 -389.14769 0 315200 -389.14769 -389.14769 -1.4789536 -1.5928097 -1.4017756 -1.4422756 -389.14769 0 315300 -389.14769 -389.14769 0.13652679 -0.16736758 0.19467253 0.38227543 -389.14769 0 315400 -389.14769 -389.14769 0.055182019 0.090558265 -0.053351014 0.12833881 -389.14769 0 315500 -389.14769 -389.14769 0.014733864 0.017444976 0.017613353 0.009143264 -389.14769 0 315566 -389.14769 -389.14769 0.019467625 0.016634512 0.015355544 0.026412818 -389.14769 0 Loop time of 0.744837 on 1 procs for 697 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 = -389.142740317 -389.14769195 -389.14769195 Force two-norm initial, final = 0.561715 4.52099e-05 Force max component initial, final = 0.476064 3.187e-05 Final line search alpha, max atom move = 1 3.187e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62073 | 0.62073 | 0.62073 | 0.0 | 83.34 Neigh | 0.039943 | 0.039943 | 0.039943 | 0.0 | 5.36 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 2.90 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.10 Other | | 0.06171 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 92 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 : 315566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315566 -389.08052 -389.08052 267.18144 216.33641 109.6727 475.53521 -389.08052 0 315600 -389.0866 -389.0866 -59.357364 -93.308064 -77.421015 -7.343014 -389.0866 0 315700 -389.08732 -389.08732 -1.8303429 -2.3685291 -2.3297423 -0.79275736 -389.08732 0 315800 -389.08733 -389.08733 0.41007253 1.1444165 -0.25943412 0.34523523 -389.08733 0 315900 -389.08733 -389.08733 -0.10038943 -0.31518584 0.086129873 -0.072112323 -389.08733 0 316000 -389.08733 -389.08733 -0.0093117844 -0.0089785972 -0.00881938 -0.010137376 -389.08733 0 316044 -389.08733 -389.08733 -0.00017960658 -0.0056508792 -0.00023944549 0.005351505 -389.08733 0 Loop time of 0.491701 on 1 procs for 478 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.080519366 -389.087325414 -389.087325414 Force two-norm initial, final = 0.676175 1.0088e-05 Force max component initial, final = 0.574108 6.82692e-06 Final line search alpha, max atom move = 1 6.82692e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41023 | 0.41023 | 0.41023 | 0.0 | 83.43 Neigh | 0.027138 | 0.027138 | 0.027138 | 0.0 | 5.52 Comm | 0.014275 | 0.014275 | 0.014275 | 0.0 | 2.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.03945 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 316044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316044 -389.03144 -389.03144 300.02413 268.98044 103.58726 527.50471 -389.03144 0 316100 -389.03913 -389.03913 -68.913392 -156.60971 14.618442 -64.748907 -389.03913 0 316200 -389.0395 -389.0395 -1.4264849 -2.1894415 -1.010058 -1.0799552 -389.0395 0 316300 -389.0395 -389.0395 -1.1768904 -0.96579149 -1.3484968 -1.2163828 -389.0395 0 316400 -389.0395 -389.0395 4.8685749 6.0813584 4.8085606 3.7158056 -389.0395 0 316500 -389.03951 -389.03951 -0.00021787293 0.021281366 -0.0072174287 -0.014717556 -389.03951 0 316600 -389.03951 -389.03951 -0.00015029592 -0.00094230958 0.00013892875 0.00035249307 -389.03951 0 316614 -389.03951 -389.03951 1.1575862e-05 0.00056542902 -0.00024534271 -0.00028535873 -389.03951 0 Loop time of 0.598147 on 1 procs for 570 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 = -389.031443725 -389.0395052 -389.0395052 Force two-norm initial, final = 0.755357 3.1558e-06 Force max component initial, final = 0.637279 6.91497e-07 Final line search alpha, max atom move = 1 6.91497e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 82.62 Neigh | 0.037928 | 0.037928 | 0.037928 | 0.0 | 6.34 Comm | 0.017633 | 0.017633 | 0.017633 | 0.0 | 2.95 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.04774 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 75 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 : 316614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316614 -389.0003 -389.0003 311.8556 306.33342 89.948332 539.28505 -389.0003 0 316700 -389.00818 -389.00818 0.3280227 2.5234682 -1.6837485 0.14434835 -389.00818 0 316800 -389.00833 -389.00833 -0.60265336 -1.1067124 -0.32412859 -0.37711904 -389.00833 0 316900 -389.00834 -389.00834 0.5497115 0.65337021 0.60896113 0.38680316 -389.00834 0 317000 -389.00834 -389.00834 -0.0012476947 0.0084169841 -0.026143693 0.013983625 -389.00834 0 317100 -389.00834 -389.00834 0.024976888 0.015324674 0.040187043 0.019418947 -389.00834 0 317200 -389.00834 -389.00834 0.0010957361 0.00046190159 0.0013124513 0.0015128553 -389.00834 0 317300 -389.00834 -389.00834 0.00031900797 0.00033854897 0.00022807125 0.0003904037 -389.00834 0 317400 -389.00834 -389.00834 -4.1956314e-08 -7.6483652e-08 -1.5768839e-07 1.083031e-07 -389.00834 0 317500 -389.00834 -389.00834 1.9959988e-08 1.8400855e-08 1.4309364e-08 2.7169744e-08 -389.00834 0 317508 -389.00834 -389.00834 1.416762e-08 1.6916687e-08 1.4364881e-08 1.1221293e-08 -389.00834 0 Loop time of 0.937028 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 = -389.000301598 -389.008336532 -389.008336532 Force two-norm initial, final = 0.782517 3.54786e-11 Force max component initial, final = 0.652025 2.0467e-11 Final line search alpha, max atom move = 1 2.0467e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79001 | 0.79001 | 0.79001 | 0.0 | 84.31 Neigh | 0.041441 | 0.041441 | 0.041441 | 0.0 | 4.42 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 2.85 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.09 Other | | 0.07785 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 93 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 : 317508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317508 -388.98681 -388.98681 297.54988 316.39438 70.933183 505.32208 -388.98681 0 317600 -388.99314 -388.99314 36.400225 15.515205 60.44164 33.24383 -388.99314 0 317700 -388.99338 -388.99338 0.53140049 0.6867686 -0.028771577 0.93620446 -388.99338 0 317800 -388.99338 -388.99338 1.7645731 1.7598626 1.1096853 2.4241713 -388.99338 0 317900 -388.99339 -388.99339 0.37399005 0.43340272 0.375787 0.31278044 -388.99339 0 318000 -388.99339 -388.99339 -0.044810013 -0.041443904 -0.051688826 -0.041297308 -388.99339 0 318100 -388.99339 -388.99339 -0.015282621 -0.011205998 -0.019121053 -0.015520812 -388.99339 0 318200 -388.99339 -388.99339 -0.0019167458 -0.0037892204 -0.0001404761 -0.0018205409 -388.99339 0 318300 -388.99339 -388.99339 9.4473103e-07 1.0836436e-06 -7.8109254e-07 2.531642e-06 -388.99339 0 318400 -388.99339 -388.99339 -5.8609618e-08 -4.8329575e-08 -8.9040689e-08 -3.845859e-08 -388.99339 0 318416 -388.99339 -388.99339 -1.0392191e-08 -1.478619e-08 -6.4382931e-09 -9.9520904e-09 -388.99339 0 Loop time of 0.914652 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986814683 -388.993385908 -388.993385908 Force two-norm initial, final = 0.745988 2.56913e-11 Force max component initial, final = 0.611467 1.79021e-11 Final line search alpha, max atom move = 1 1.79021e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77273 | 0.77273 | 0.77273 | 0.0 | 84.48 Neigh | 0.039135 | 0.039135 | 0.039135 | 0.0 | 4.28 Comm | 0.026633 | 0.026633 | 0.026633 | 0.0 | 2.91 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.10 Other | | 0.07505 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 318416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318416 -388.98617 -388.98617 258.26744 294.43265 49.821777 430.54789 -388.98617 0 318500 -388.99046 -388.99046 -29.889016 -29.989246 -3.5222771 -56.155524 -388.99046 0 318600 -388.99052 -388.99052 0.13972581 -0.82936775 0.58336286 0.66518231 -388.99052 0 318700 -388.99053 -388.99053 -0.00066814036 -0.0024913431 -0.0030410041 0.003527926 -388.99053 0 318800 -388.99053 -388.99053 0.011834595 0.012066248 0.011394486 0.012043051 -388.99053 0 318900 -388.99053 -388.99053 1.3606541e-05 1.9889114e-05 1.6808645e-05 4.1218649e-06 -388.99053 0 319000 -388.99053 -388.99053 -1.2947783e-07 -1.5674964e-07 -1.761116e-07 -5.5572245e-08 -388.99053 0 319081 -388.99053 -388.99053 -2.4061849e-08 -1.0103688e-08 -2.7980303e-08 -3.4101557e-08 -388.99053 0 Loop time of 0.659796 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986168276 -388.990526524 -388.990526524 Force two-norm initial, final = 0.648627 5.53509e-11 Force max component initial, final = 0.521382 4.12957e-11 Final line search alpha, max atom move = 1 4.12957e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55414 | 0.55414 | 0.55414 | 0.0 | 83.99 Neigh | 0.032564 | 0.032564 | 0.032564 | 0.0 | 4.94 Comm | 0.018864 | 0.018864 | 0.018864 | 0.0 | 2.86 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.10 Other | | 0.05348 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 319081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319081 -388.99194 -388.99194 200.06071 243.76267 29.10858 327.31088 -388.99194 0 319100 -388.9937 -388.9937 -120.94884 -212.21714 -11.335295 -139.29408 -388.9937 0 319200 -388.99423 -388.99423 6.2012399 1.5562231 -5.1159286 22.163425 -388.99423 0 319300 -388.99425 -388.99425 -0.18667219 0.30166632 -0.18164637 -0.68003652 -388.99425 0 319400 -388.99425 -388.99425 -0.33401667 -0.8092578 -0.19064186 -0.0021503469 -388.99425 0 319500 -388.99425 -388.99425 -0.015282952 -0.055990543 -0.070242793 0.080384479 -388.99425 0 319600 -388.99425 -388.99425 -0.0047271096 -0.0025056481 -0.0055167518 -0.0061589289 -388.99425 0 319700 -388.99425 -388.99425 0.00025094989 0.00015427713 0.0010348627 -0.00043629022 -388.99425 0 319800 -388.99425 -388.99425 -8.3288149e-08 -1.6869335e-07 1.8363417e-07 -2.6480527e-07 -388.99425 0 319900 -388.99425 -388.99425 3.1391134e-08 3.2384315e-08 3.0659499e-08 3.1129589e-08 -388.99425 0 319973 -388.99425 -388.99425 1.9314992e-09 -1.6865216e-10 9.5971784e-10 5.003432e-09 -388.99425 0 Loop time of 0.90745 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991941918 -388.994245811 -388.994245811 Force two-norm initial, final = 0.505146 6.41833e-12 Force max component initial, final = 0.39661 6.06278e-12 Final line search alpha, max atom move = 1 6.06278e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76028 | 0.76028 | 0.76028 | 0.0 | 83.78 Neigh | 0.04535 | 0.04535 | 0.04535 | 0.0 | 5.00 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 2.90 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.09 Other | | 0.07453 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 104 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 : 319973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319973 -388.99879 -388.99879 132.66049 174.41656 10.284802 213.28012 -388.99879 0 320000 -388.99957 -388.99957 -8.3031187 5.0562777 3.8710671 -33.836701 -388.99957 0 320100 -388.9997 -388.9997 0.32593594 0.66640004 0.61806719 -0.3066594 -388.9997 0 320200 -388.9997 -388.9997 0.73188829 0.64996718 0.68945938 0.85623832 -388.9997 0 320286 -388.9997 -388.9997 0.039271742 0.032929448 0.040325898 0.044559881 -388.9997 0 Loop time of 0.332624 on 1 procs for 313 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998793804 -388.999695762 -388.999695762 Force two-norm initial, final = 0.33958 8.36199e-05 Force max component initial, final = 0.258551 5.40185e-05 Final line search alpha, max atom move = 1 5.40185e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26612 | 0.26612 | 0.26612 | 0.0 | 80.01 Neigh | 0.029811 | 0.029811 | 0.029811 | 0.0 | 8.96 Comm | 0.01025 | 0.01025 | 0.01025 | 0.0 | 3.08 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.09 Other | | 0.02607 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 71 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 : 320286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320286 -389.00345 -389.00345 61.631034 94.315626 -6.6625731 97.24005 -389.00345 0 320300 -389.00357 -389.00357 4.599482 6.3216047 8.7626742 -1.2858328 -389.00357 0 320400 -389.00361 -389.00361 2.7869983 1.5764474 1.3772943 5.4072533 -389.00361 0 320500 -389.00362 -389.00362 1.4018267 2.5659467 1.459586 0.17994734 -389.00362 0 320600 -389.00362 -389.00362 1.3091411 0.49070956 1.7055496 1.7311642 -389.00362 0 320700 -389.00362 -389.00362 -0.050017674 -0.054929108 -0.088409401 -0.0067145115 -389.00362 0 320800 -389.00362 -389.00362 -0.020175062 -0.020457918 -0.033046642 -0.0070206251 -389.00362 0 320900 -389.00362 -389.00362 -0.018562093 -0.012833052 -0.016611812 -0.026241413 -389.00362 0 321000 -389.00362 -389.00362 0.0002014787 0.0018692586 -0.0013915858 0.0001267633 -389.00362 0 321005 -389.00362 -389.00362 -9.6643819e-06 -0.00036581391 0.00022731451 0.00010950626 -389.00362 0 Loop time of 0.703223 on 1 procs for 719 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 = -389.003454488 -389.003623193 -389.003623193 Force two-norm initial, final = 0.166373 9.12179e-07 Force max component initial, final = 0.117913 4.436e-07 Final line search alpha, max atom move = 1 4.436e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61067 | 0.61067 | 0.61067 | 0.0 | 86.84 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 1.81 Comm | 0.019766 | 0.019766 | 0.019766 | 0.0 | 2.81 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.10 Other | | 0.05919 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 321005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321005 -389.00445 -389.00445 -9.6402645 10.136571 -22.052123 -17.005241 -389.00445 0 321100 -389.00447 -389.00447 -0.64195181 -0.47697433 -0.78070239 -0.66817872 -389.00447 0 321200 -389.00447 -389.00447 -0.017476195 -0.0084950135 0.019242066 -0.063175637 -389.00447 0 321300 -389.00447 -389.00447 -0.021630541 -0.20287809 0.12769848 0.010287991 -389.00447 0 321400 -389.00447 -389.00447 0.024187046 0.025029727 0.0042823639 0.043249046 -389.00447 0 321500 -389.00447 -389.00447 1.6419081e-05 -9.0028062e-06 7.241121e-05 -1.415116e-05 -389.00447 0 321600 -389.00447 -389.00447 3.2377988e-07 1.2694514e-05 6.9665428e-06 -1.8689717e-05 -389.00447 0 321628 -389.00447 -389.00447 -9.559275e-08 -1.9403872e-07 -1.5004551e-07 5.7305973e-08 -389.00447 0 Loop time of 0.610552 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004454667 -389.004467221 -389.004467221 Force two-norm initial, final = 0.0368733 8.42371e-10 Force max component initial, final = 0.0267435 2.35307e-10 Final line search alpha, max atom move = 1 2.35307e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53721 | 0.53721 | 0.53721 | 0.0 | 87.99 Neigh | 0.0030432 | 0.0030432 | 0.0030432 | 0.0 | 0.50 Comm | 0.016573 | 0.016573 | 0.016573 | 0.0 | 2.71 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.05302 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321628 -389.00197 -389.00197 -78.817817 -73.101462 -36.856013 -126.49598 -389.00197 0 321700 -389.0023 -389.0023 6.1361815 15.907839 -0.12228552 2.6229914 -389.0023 0 321800 -389.00233 -389.00233 3.6567175 0.41399971 6.1457461 4.4104066 -389.00233 0 321900 -389.00233 -389.00233 2.387374 0.69044155 4.1869088 2.2847715 -389.00233 0 322000 -389.00234 -389.00234 2.0241318 2.2145135 3.8809242 -0.023042333 -389.00234 0 322100 -389.00234 -389.00234 0.019617748 0.0061944543 -0.017414176 0.070072966 -389.00234 0 322200 -389.00234 -389.00234 0.036021523 0.025013215 0.030629729 0.052421627 -389.00234 0 322280 -389.00234 -389.00234 0.0056644916 0.0088076442 0.0038708404 0.0043149903 -389.00234 0 Loop time of 0.636064 on 1 procs for 652 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 = -389.001965962 -389.002338441 -389.002338441 Force two-norm initial, final = 0.187149 1.28388e-05 Force max component initial, final = 0.153403 1.06797e-05 Final line search alpha, max atom move = 1 1.06797e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53686 | 0.53686 | 0.53686 | 0.0 | 84.40 Neigh | 0.028433 | 0.028433 | 0.028433 | 0.0 | 4.47 Comm | 0.018304 | 0.018304 | 0.018304 | 0.0 | 2.88 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.05171 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 322280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322280 -388.99777 -388.99777 -145.28004 -151.34561 -51.551798 -232.94272 -388.99777 0 322300 -388.99881 -388.99881 6.04496 14.505436 -0.95969232 4.5891359 -388.99881 0 322400 -388.99903 -388.99903 2.4217801 3.8823219 0.35953182 3.0234865 -388.99903 0 322500 -388.99903 -388.99903 0.16425603 -0.05925308 0.44171379 0.11030738 -388.99903 0 322600 -388.99903 -388.99903 0.55752003 0.82950503 0.37883504 0.46422003 -388.99903 0 322700 -388.99903 -388.99903 -0.073033559 -0.1406918 -0.26937668 0.19096781 -388.99903 0 322800 -388.99903 -388.99903 -0.15247075 -0.13626708 -0.19750434 -0.12364084 -388.99903 0 322900 -388.99903 -388.99903 0.094047357 0.063053502 0.10966413 0.10942444 -388.99903 0 323000 -388.99903 -388.99903 0.0013445354 0.0028987683 -0.0080514455 0.0091862834 -388.99903 0 323100 -388.99903 -388.99903 -0.0022767522 -0.0034281837 0.0061086884 -0.0095107612 -388.99903 0 323200 -388.99903 -388.99903 2.2751099e-05 2.2550245e-05 3.0552987e-05 1.5150065e-05 -388.99903 0 323300 -388.99903 -388.99903 5.659194e-07 -5.1200215e-07 1.1472296e-06 1.0625308e-06 -388.99903 0 323400 -388.99903 -388.99903 2.4048501e-07 7.2672721e-07 1.7119618e-07 -1.7646834e-07 -388.99903 0 323500 -388.99903 -388.99903 -1.1719242e-09 -2.1162613e-09 -7.2052636e-10 -6.78985e-10 -388.99903 0 323531 -388.99903 -388.99903 3.8377644e-09 3.0936288e-09 5.3312909e-09 3.0883736e-09 -388.99903 0 Loop time of 1.24236 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997770462 -388.999034029 -388.999034029 Force two-norm initial, final = 0.350185 8.54993e-12 Force max component initial, final = 0.282445 6.46175e-12 Final line search alpha, max atom move = 1 6.46175e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 87.05 Neigh | 0.018007 | 0.018007 | 0.018007 | 0.0 | 1.45 Comm | 0.03412 | 0.03412 | 0.03412 | 0.0 | 2.75 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.10 Other | | 0.1072 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 323531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323531 -388.99532 -388.99532 -208.41101 -220.5399 -66.772955 -337.92016 -388.99532 0 323600 -388.99799 -388.99799 42.565404 57.069356 76.584921 -5.9580635 -388.99799 0 323700 -388.99808 -388.99808 -0.26275717 -0.15720576 -0.45897896 -0.17208679 -388.99808 0 323800 -388.99809 -388.99809 -0.043949573 -0.0577899 -0.12845012 0.0543913 -388.99809 0 323900 -388.99809 -388.99809 -0.019467165 -0.021924638 -0.017345857 -0.019131 -388.99809 0 324000 -388.99809 -388.99809 -0.00038260952 -0.0012153055 -0.00060716278 0.00067463971 -388.99809 0 324100 -388.99809 -388.99809 6.4061095e-06 3.8595072e-06 6.0547961e-06 9.3040252e-06 -388.99809 0 324200 -388.99809 -388.99809 4.2948242e-08 1.6792775e-08 2.1965285e-08 9.0086666e-08 -388.99809 0 324250 -388.99809 -388.99809 -7.9185824e-08 -5.417569e-08 -7.7643381e-08 -1.057384e-07 -388.99809 0 Loop time of 0.739708 on 1 procs for 719 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 = -388.995323701 -388.998085839 -388.998085839 Force two-norm initial, final = 0.506826 1.7295e-10 Force max component initial, final = 0.409602 1.28167e-10 Final line search alpha, max atom move = 1 1.28167e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61916 | 0.61916 | 0.61916 | 0.0 | 83.70 Neigh | 0.035616 | 0.035616 | 0.035616 | 0.0 | 4.81 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 2.94 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.06227 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 324250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324250 -388.99972 -388.99972 -267.17387 -276.82341 -83.509966 -441.18822 -388.99972 0 324300 -389.00421 -389.00421 -4.9350175 -1.4191791 -9.8610984 -3.5247751 -389.00421 0 324400 -389.00461 -389.00461 -0.90411806 0.53482137 -3.6162349 0.36905938 -389.00461 0 324500 -389.00461 -389.00461 0.80920467 0.68846165 1.0905941 0.6485583 -389.00461 0 324600 -389.00461 -389.00461 0.11434449 0.26709477 0.17288513 -0.096946442 -389.00461 0 324700 -389.00461 -389.00461 -0.28073388 -0.26815613 -0.43250753 -0.14153797 -389.00461 0 324800 -389.00461 -389.00461 -0.08851434 -0.06573179 -0.10395955 -0.095851683 -389.00461 0 324900 -389.00461 -389.00461 -0.00039717976 -0.00024961409 -0.00046322438 -0.0004787008 -389.00461 0 325000 -389.00461 -389.00461 7.2294408e-06 2.0062624e-05 1.7824515e-05 -1.6198817e-05 -389.00461 0 325100 -389.00461 -389.00461 2.9813497e-08 1.8511367e-08 4.8834267e-08 2.2094856e-08 -389.00461 0 325200 -389.00461 -389.00461 1.1440883e-08 1.4358004e-08 5.6368283e-09 1.4327816e-08 -389.00461 0 325258 -389.00461 -389.00461 -6.968359e-09 -5.6273668e-09 -9.501728e-09 -5.7759822e-09 -389.00461 0 Loop time of 0.997145 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999717951 -389.004614614 -389.004614614 Force two-norm initial, final = 0.653912 1.6299e-11 Force max component initial, final = 0.53452 1.15026e-11 Final line search alpha, max atom move = 1 1.15026e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85606 | 0.85606 | 0.85606 | 0.0 | 85.85 Neigh | 0.02756 | 0.02756 | 0.02756 | 0.0 | 2.76 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 2.82 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.10 Other | | 0.08432 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 57 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 : 325258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325258 -389.01717 -389.01717 -317.96194 -314.25978 -101.78632 -537.83972 -389.01717 0 325300 -389.02333 -389.02333 29.865864 -11.586438 45.442925 55.741106 -389.02333 0 325400 -389.0245 -389.0245 2.634265 5.1685933 4.2425813 -1.5083795 -389.0245 0 325500 -389.02455 -389.02455 -0.5582726 -2.3138497 1.1923888 -0.55335696 -389.02455 0 325600 -389.02456 -389.02456 0.35867342 -0.61697818 0.59098582 1.1020126 -389.02456 0 325700 -389.02456 -389.02456 -0.0088816545 -0.10985681 -0.056605132 0.13981698 -389.02456 0 325800 -389.02456 -389.02456 -0.007438731 -0.016687701 -0.037329623 0.031701131 -389.02456 0 325900 -389.02456 -389.02456 -0.0099865267 -0.0020797158 -0.0069928845 -0.02088698 -389.02456 0 325957 -389.02456 -389.02456 -0.042400986 -0.084534955 -0.038602341 -0.0040656612 -389.02456 0 Loop time of 0.729705 on 1 procs for 699 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017172601 -389.024556714 -389.024556714 Force two-norm initial, final = 0.782975 0.000117911 Force max component initial, final = 0.651194 0.000102284 Final line search alpha, max atom move = 1 0.000102284 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59778 | 0.59778 | 0.59778 | 0.0 | 81.92 Neigh | 0.050072 | 0.050072 | 0.050072 | 0.0 | 6.86 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 2.99 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.05917 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 325957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325957 -389.0533 -389.0533 -352.17664 -324.91542 -118.41202 -613.20247 -389.0533 0 326000 -389.06166 -389.06166 9.3592002 27.98952 2.5796593 -2.4915784 -389.06166 0 326100 -389.0626 -389.0626 1.4985166 2.5391072 4.7352744 -2.7788317 -389.0626 0 326200 -389.06262 -389.06262 -1.1945466 -4.7327372 2.4472921 -1.2981948 -389.06262 0 326300 -389.06263 -389.06263 -0.27501196 -0.30947271 -0.18687614 -0.32868704 -389.06263 0 326400 -389.06263 -389.06263 0.025255005 0.073295025 0.056192472 -0.053722483 -389.06263 0 326500 -389.06263 -389.06263 -0.019703702 -0.016067265 -0.016314448 -0.026729393 -389.06263 0 326600 -389.06263 -389.06263 -0.021832158 -0.028334594 -0.025606554 -0.011555326 -389.06263 0 326700 -389.06263 -389.06263 -0.0015773856 0.0073395533 -0.0051371014 -0.0069346087 -389.06263 0 326791 -389.06263 -389.06263 5.4982597e-06 1.1339612e-05 7.0279714e-07 4.4523696e-06 -389.06263 0 Loop time of 0.88381 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053301195 -389.06262576 -389.06262576 Force two-norm initial, final = 0.874095 2.17621e-08 Force max component initial, final = 0.741842 1.37078e-08 Final line search alpha, max atom move = 1 1.37078e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73288 | 0.73288 | 0.73288 | 0.0 | 82.92 Neigh | 0.049789 | 0.049789 | 0.049789 | 0.0 | 5.63 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 2.96 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.07396 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 111 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 : 326791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326791 -389.10982 -389.10982 -361.56814 -304.91998 -128.82219 -650.96226 -389.10982 0 326800 -389.11518 -389.11518 -79.226501 -225.04121 -173.44711 160.80882 -389.11518 0 326900 -389.11942 -389.11942 1.3812983 -1.4236196 7.8367847 -2.2692703 -389.11942 0 327000 -389.11958 -389.11958 0.81355221 0.66048415 0.94485565 0.83531681 -389.11958 0 327100 -389.11958 -389.11958 -5.5819435 -7.1069345 -5.8341319 -3.804764 -389.11958 0 327200 -389.11958 -389.11958 0.009377018 0.010117978 0.0089398164 0.0090732593 -389.11958 0 327291 -389.11958 -389.11958 1.2346942e-05 -0.00023643633 0.00017918752 9.4289636e-05 -389.11958 0 Loop time of 0.516033 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 = -389.109824907 -389.119582978 -389.119582978 Force two-norm initial, final = 0.907632 4.04848e-07 Force max component initial, final = 0.786821 2.85543e-07 Final line search alpha, max atom move = 1 2.85543e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42188 | 0.42188 | 0.42188 | 0.0 | 81.75 Neigh | 0.036516 | 0.036516 | 0.036516 | 0.0 | 7.08 Comm | 0.015716 | 0.015716 | 0.015716 | 0.0 | 3.05 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.09 Other | | 0.04136 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 327291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327291 -389.18253 -389.18253 -344.79816 -259.8354 -130.20371 -644.35537 -389.18253 0 327300 -389.1874 -389.1874 -70.64189 -203.45981 -173.35294 164.88708 -389.1874 0 327400 -389.19072 -389.19072 20.892937 19.234312 1.2674431 42.177056 -389.19072 0 327500 -389.19108 -389.19108 6.3719144 21.942883 6.9942359 -9.8213761 -389.19108 0 327600 -389.19112 -389.19112 -0.70927477 -0.69143374 0.080106344 -1.5164969 -389.19112 0 327700 -389.19113 -389.19113 0.49369781 0.3305539 0.94266903 0.20787049 -389.19113 0 327800 -389.19113 -389.19113 0.25281676 0.27253943 0.62871314 -0.14280229 -389.19113 0 327900 -389.19113 -389.19113 0.12656595 -0.049011203 0.26159923 0.16710981 -389.19113 0 328000 -389.19113 -389.19113 -0.05744624 -0.055642208 -0.19758994 0.080893434 -389.19113 0 328100 -389.19113 -389.19113 -0.060036726 -0.11683822 -0.0080870333 -0.055184924 -389.19113 0 328200 -389.19113 -389.19113 -0.00030336839 -0.00043757827 -0.00031572939 -0.00015679751 -389.19113 0 328300 -389.19113 -389.19113 -1.9872927e-06 -1.7261378e-06 -2.3669274e-06 -1.8688129e-06 -389.19113 0 328400 -389.19113 -389.19113 3.8413916e-07 3.1979888e-07 4.5630235e-07 3.7631626e-07 -389.19113 0 328500 -389.19113 -389.19113 9.2096102e-09 1.1020114e-08 9.2569112e-09 7.3518051e-09 -389.19113 0 328600 -389.19113 -389.19113 1.3375374e-08 1.4911679e-08 1.1455481e-08 1.3758963e-08 -389.19113 0 328646 -389.19113 -389.19113 2.8777592e-09 4.8683319e-09 1.0105757e-09 2.7543699e-09 -389.19113 0 Loop time of 1.33646 on 1 procs for 1355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182530261 -389.191127784 -389.191127784 Force two-norm initial, final = 0.879083 6.98573e-12 Force max component initial, final = 0.778156 5.87444e-12 Final line search alpha, max atom move = 1 5.87444e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 82.07 Neigh | 0.09155 | 0.09155 | 0.09155 | 0.0 | 6.85 Comm | 0.040322 | 0.040322 | 0.040322 | 0.0 | 3.02 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.10 Other | | 0.1061 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 217 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 : 328646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328646 -389.26272 -389.26272 -307.08114 -201.83307 -121.76319 -597.64715 -389.26272 0 328700 -389.26888 -389.26888 4.9800166 7.0810679 4.9858533 2.8731285 -389.26888 0 328800 -389.26926 -389.26926 1.8240879 1.518457 2.5256863 1.4281204 -389.26926 0 328900 -389.26927 -389.26927 -3.1773216 -3.9358029 -5.1689169 -0.42724492 -389.26927 0 329000 -389.26927 -389.26927 -1.2299336 1.1773878 -4.3757183 -0.49147022 -389.26927 0 329100 -389.26927 -389.26927 -0.16808778 -0.35926626 0.50269057 -0.64768765 -389.26927 0 329200 -389.26927 -389.26927 -0.077317019 0.13320378 -0.54099187 0.17583704 -389.26927 0 329300 -389.26927 -389.26927 -0.027012113 -0.181137 0.11631703 -0.016216368 -389.26927 0 329400 -389.26927 -389.26927 0.00041593734 -0.0046063466 0.012680677 -0.0068265182 -389.26927 0 329500 -389.26927 -389.26927 -0.00019541413 -0.00026153441 -0.00018090684 -0.00014380114 -389.26927 0 329600 -389.26927 -389.26927 1.3958464e-07 1.412669e-07 5.6780677e-07 -2.9031975e-07 -389.26927 0 329700 -389.26927 -389.26927 2.863763e-08 1.7944809e-08 4.9370181e-08 1.8597901e-08 -389.26927 0 329772 -389.26927 -389.26927 -8.3266507e-09 -1.3050672e-08 -6.022137e-09 -5.907143e-09 -389.26927 0 Loop time of 1.10477 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262719174 -389.269269467 -389.269269467 Force two-norm initial, final = 0.798884 2.03964e-11 Force max component initial, final = 0.721194 1.57369e-11 Final line search alpha, max atom move = 1 1.57369e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93416 | 0.93416 | 0.93416 | 0.0 | 84.56 Neigh | 0.046254 | 0.046254 | 0.046254 | 0.0 | 4.19 Comm | 0.031779 | 0.031779 | 0.031779 | 0.0 | 2.88 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.10 Other | | 0.09123 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 329772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329772 -389.34043 -389.34043 -257.66426 -145.68298 -105.20251 -522.1073 -389.34043 0 329800 -389.34413 -389.34413 -158.35952 -250.19825 -72.164168 -152.71614 -389.34413 0 329900 -389.34481 -389.34481 -3.5724506 -2.6052373 -5.7592745 -2.3528401 -389.34481 0 330000 -389.34483 -389.34483 0.15972425 0.69392552 0.049195172 -0.26394794 -389.34483 0 330100 -389.34483 -389.34483 -0.049432593 0.051067402 -0.14708507 -0.052280115 -389.34483 0 330200 -389.34483 -389.34483 -0.0053472414 -0.0036922819 -0.008353502 -0.0039959403 -389.34483 0 330300 -389.34483 -389.34483 -0.0032021903 -0.0037188817 0.0044109987 -0.010298688 -389.34483 0 330400 -389.34483 -389.34483 -0.00035613201 0.00034780041 -0.00098312453 -0.0004330719 -389.34483 0 330500 -389.34483 -389.34483 0.0013739721 0.0017898454 0.0020573251 0.00027474573 -389.34483 0 330600 -389.34483 -389.34483 2.4442122e-07 2.1785064e-07 2.8931282e-07 2.2610019e-07 -389.34483 0 330672 -389.34483 -389.34483 -2.3849647e-08 -3.9913923e-08 -2.2739718e-08 -8.8953018e-09 -389.34483 0 Loop time of 0.895116 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340433022 -389.344830411 -389.344830411 Force two-norm initial, final = 0.685704 5.64951e-11 Force max component initial, final = 0.629644 4.81047e-11 Final line search alpha, max atom move = 1 4.81047e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75563 | 0.75563 | 0.75563 | 0.0 | 84.42 Neigh | 0.037558 | 0.037558 | 0.037558 | 0.0 | 4.20 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 2.89 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.10 Other | | 0.07499 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 330672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330672 -389.40698 -389.40698 -205.18079 -102.44055 -83.337748 -429.76407 -389.40698 0 330700 -389.40926 -389.40926 -3.9670025 -1.8335704 -49.876229 39.808792 -389.40926 0 330800 -389.40957 -389.40957 1.8670351 0.30380916 3.7914863 1.50581 -389.40957 0 330900 -389.40957 -389.40957 0.63458171 0.56844895 -0.72573461 2.0610308 -389.40957 0 331000 -389.40957 -389.40957 0.81277052 0.59313318 1.3780678 0.46711064 -389.40957 0 331100 -389.40957 -389.40957 0.023803787 -0.03391017 0.046810356 0.058511173 -389.40957 0 331200 -389.40957 -389.40957 0.00040003456 0.00022133062 0.00047823427 0.00050053878 -389.40957 0 331300 -389.40957 -389.40957 0.00016560871 0.00020316199 0.0001227707 0.00017089344 -389.40957 0 331400 -389.40957 -389.40957 -3.0984494e-08 -1.1665113e-07 7.5187787e-07 -7.2818022e-07 -389.40957 0 331500 -389.40957 -389.40957 -3.8730924e-08 -7.4181483e-08 -2.0363839e-08 -2.164745e-08 -389.40957 0 331508 -389.40957 -389.40957 1.5683834e-08 6.8013106e-09 2.3354582e-08 1.6895608e-08 -389.40957 0 Loop time of 0.832447 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40697628 -389.409569892 -389.409569892 Force two-norm initial, final = 0.55665 3.97576e-11 Force max component initial, final = 0.518032 2.81403e-11 Final line search alpha, max atom move = 1 2.81403e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70614 | 0.70614 | 0.70614 | 0.0 | 84.83 Neigh | 0.030196 | 0.030196 | 0.030196 | 0.0 | 3.63 Comm | 0.024095 | 0.024095 | 0.024095 | 0.0 | 2.89 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.07105 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 331508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331508 -389.45612 -389.45612 -153.80488 -75.12719 -59.034408 -327.25305 -389.45612 0 331600 -389.45739 -389.45739 -1.4312063 1.545795 -3.0154873 -2.8239265 -389.45739 0 331700 -389.4574 -389.4574 -0.46103426 -0.15839592 -0.64090483 -0.58380204 -389.4574 0 331800 -389.4574 -389.4574 -0.061110076 -0.046931526 -0.10314092 -0.033257785 -389.4574 0 331900 -389.4574 -389.4574 -0.036402735 -0.040039224 -0.04721015 -0.021958831 -389.4574 0 332000 -389.4574 -389.4574 5.1750129e-07 -2.260228e-05 3.4722053e-05 -1.0567269e-05 -389.4574 0 332046 -389.4574 -389.4574 8.2856541e-08 2.8883368e-06 5.4996947e-05 -5.7636715e-05 -389.4574 0 Loop time of 0.52928 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456118753 -389.457396287 -389.457396287 Force two-norm initial, final = 0.420003 9.65193e-08 Force max component initial, final = 0.394326 6.94595e-08 Final line search alpha, max atom move = 1 6.94595e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45597 | 0.45597 | 0.45597 | 0.0 | 86.15 Neigh | 0.013097 | 0.013097 | 0.013097 | 0.0 | 2.47 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 2.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.04474 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 332046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332046 -389.48423 -389.48423 -102.12852 -54.98648 -34.797793 -216.60128 -389.48423 0 332100 -389.48464 -389.48464 -8.206196 -8.3377932 -12.336776 -3.9440185 -389.48464 0 332200 -389.48468 -389.48468 -0.18686615 -0.25233487 -0.16332375 -0.14493983 -389.48468 0 332300 -389.48468 -389.48468 -0.020956799 -0.022325818 -0.025630757 -0.014913823 -389.48468 0 332400 -389.48468 -389.48468 -1.8038794e-06 1.2604516e-05 -2.9453012e-05 1.1436858e-05 -389.48468 0 332500 -389.48468 -389.48468 1.3128513e-05 1.3066757e-05 1.3270703e-05 1.3048079e-05 -389.48468 0 332583 -389.48468 -389.48468 -4.1468484e-09 -3.9666061e-09 -3.1954399e-09 -5.2784993e-09 -389.48468 0 Loop time of 0.548841 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 = -389.484229307 -389.484675742 -389.484675742 Force two-norm initial, final = 0.276575 1.06874e-11 Force max component initial, final = 0.26093 6.35936e-12 Final line search alpha, max atom move = 1 6.35936e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4565 | 0.4565 | 0.4565 | 0.0 | 83.18 Neigh | 0.030301 | 0.030301 | 0.030301 | 0.0 | 5.52 Comm | 0.016129 | 0.016129 | 0.016129 | 0.0 | 2.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.10 Other | | 0.04523 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 332583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332583 -389.49023 -389.49023 -50.606766 -34.407265 -13.122266 -104.29077 -389.49023 0 332600 -389.49028 -389.49028 -1.0506113 4.1232203 -1.8889949 -5.3860592 -389.49028 0 332700 -389.49029 -389.49029 1.999905 -1.8340384 2.3556918 5.4780615 -389.49029 0 332800 -389.49029 -389.49029 0.7615514 0.6819218 -0.35017132 1.9529037 -389.49029 0 332900 -389.49029 -389.49029 1.1034395 2.4569263 0.77585557 0.077536646 -389.49029 0 333000 -389.49029 -389.49029 -0.44123323 -0.58424358 -0.25320516 -0.48625096 -389.49029 0 333100 -389.49029 -389.49029 -0.034500979 -0.070815669 0.022889302 -0.055576571 -389.49029 0 333200 -389.49029 -389.49029 -0.0020511264 0.0013355961 0.0033033816 -0.010792357 -389.49029 0 333300 -389.49029 -389.49029 -0.0011880186 -0.0013778238 -0.0010372026 -0.0011490295 -389.49029 0 333400 -389.49029 -389.49029 2.8400925e-07 2.5450325e-07 2.7742417e-07 3.2010033e-07 -389.49029 0 333500 -389.49029 -389.49029 2.3861741e-08 1.630752e-08 2.5533403e-08 2.9744298e-08 -389.49029 0 333539 -389.49029 -389.49029 1.6901765e-09 -1.4603382e-09 6.7785903e-09 -2.4772269e-10 -389.49029 0 Loop time of 0.908432 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490229699 -389.490294289 -389.490294289 Force two-norm initial, final = 0.13381 1.47972e-11 Force max component initial, final = 0.125614 8.1637e-12 Final line search alpha, max atom move = 1 8.1637e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79378 | 0.79378 | 0.79378 | 0.0 | 87.38 Neigh | 0.010912 | 0.010912 | 0.010912 | 0.0 | 1.20 Comm | 0.024986 | 0.024986 | 0.024986 | 0.0 | 2.75 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.07764 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 333539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333539 -389.47552 -389.47552 2.0621006 -6.0814216 4.8591269 7.4085965 -389.47552 0 333600 -389.47557 -389.47557 -0.42738377 -0.41127737 -0.56195436 -0.30891959 -389.47557 0 333700 -389.47557 -389.47557 -0.00010155618 0.00085688435 -0.0078397303 0.0066781774 -389.47557 0 333800 -389.47557 -389.47557 -0.00018331697 -0.00018371717 0.00048912169 -0.00085535542 -389.47557 0 333900 -389.47557 -389.47557 2.7351448e-06 1.0604108e-05 -8.0533277e-06 5.6546538e-06 -389.47557 0 334000 -389.47557 -389.47557 -3.2343297e-09 -6.3792016e-09 -4.4583144e-09 1.1345269e-09 -389.47557 0 334094 -389.47557 -389.47557 3.7145483e-09 1.2789525e-08 6.877069e-09 -8.5229486e-09 -389.47557 0 Loop time of 0.533127 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 = -389.475516469 -389.47557351 -389.47557351 Force two-norm initial, final = 0.0318234 2.29591e-11 Force max component initial, final = 0.00982411 1.54038e-11 Final line search alpha, max atom move = 1 1.54038e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4686 | 0.4686 | 0.4686 | 0.0 | 87.90 Neigh | 0.0032949 | 0.0032949 | 0.0032949 | 0.0 | 0.62 Comm | 0.014582 | 0.014582 | 0.014582 | 0.0 | 2.74 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.04604 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 334094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334094 -389.44346 -389.44346 53.604055 29.456794 18.338798 113.01657 -389.44346 0 334100 -389.44369 -389.44369 5.9157435 -0.58951124 -5.3455905 23.682332 -389.44369 0 334200 -389.4438 -389.4438 -5.5493005 -3.5888012 -6.9323676 -6.1267326 -389.4438 0 334300 -389.4438 -389.4438 0.02254429 0.014640884 0.049852232 0.0031397555 -389.4438 0 334400 -389.4438 -389.4438 0.047681436 0.033867803 0.052494728 0.056681776 -389.4438 0 334500 -389.4438 -389.4438 -0.0044984182 0.045167864 -0.033445098 -0.02521802 -389.4438 0 334600 -389.4438 -389.4438 0.00028056417 0.00016590912 0.00027878546 0.00039699792 -389.4438 0 334700 -389.4438 -389.4438 3.8193402e-05 2.1479874e-05 3.8537739e-05 5.4562593e-05 -389.4438 0 334800 -389.4438 -389.4438 1.1070231e-06 1.1460671e-06 1.0815582e-06 1.0934442e-06 -389.4438 0 334895 -389.4438 -389.4438 9.4639329e-09 1.1367978e-08 1.0918558e-08 6.1052625e-09 -389.4438 0 Loop time of 0.794529 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443457731 -389.443799094 -389.443799094 Force two-norm initial, final = 0.154008 2.11039e-11 Force max component initial, final = 0.136116 1.36929e-11 Final line search alpha, max atom move = 1 1.36929e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68608 | 0.68608 | 0.68608 | 0.0 | 86.35 Neigh | 0.018321 | 0.018321 | 0.018321 | 0.0 | 2.31 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 2.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.10 Other | | 0.06718 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 334895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334895 -389.39842 -389.39842 137.58673 55.731055 72.439433 284.58971 -389.39842 0 334900 -389.39896 -389.39896 72.715737 -4.6128766 13.37234 209.38775 -389.39896 0 335000 -389.39944 -389.39944 -4.1433249 -7.6522427 -4.7596872 -0.018044931 -389.39944 0 335100 -389.39945 -389.39945 -1.1265749 -0.13541662 -2.8064364 -0.43787185 -389.39945 0 335200 -389.39945 -389.39945 -0.61442549 -0.42379454 -0.46750435 -0.95197758 -389.39945 0 335300 -389.39945 -389.39945 -0.0015500055 0.013637426 0.0017031897 -0.019990632 -389.39945 0 335400 -389.39945 -389.39945 0.04847109 0.057391447 0.03731614 0.050705683 -389.39945 0 335500 -389.39945 -389.39945 -2.9114641e-05 0.0002819185 -4.726344e-05 -0.00032199899 -389.39945 0 335600 -389.39945 -389.39945 -1.7861297e-08 2.2281176e-07 -7.2354949e-07 4.4715384e-07 -389.39945 0 335700 -389.39945 -389.39945 -9.6650488e-10 -1.374707e-09 1.7171555e-09 -3.2419631e-09 -389.39945 0 335786 -389.39945 -389.39945 -1.0732851e-09 1.9567937e-10 -1.1685356e-09 -2.2469991e-09 -389.39945 0 Loop time of 0.891748 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398421857 -389.399446589 -389.399446589 Force two-norm initial, final = 0.369077 4.84788e-12 Force max component initial, final = 0.342787 2.7062e-12 Final line search alpha, max atom move = 1 2.7062e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74635 | 0.74635 | 0.74635 | 0.0 | 83.70 Neigh | 0.045268 | 0.045268 | 0.045268 | 0.0 | 5.08 Comm | 0.025822 | 0.025822 | 0.025822 | 0.0 | 2.90 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.09 Other | | 0.07332 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 335786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335786 -389.34937 -389.34937 113.34229 81.282382 27.277165 231.46731 -389.34937 0 335800 -389.35023 -389.35023 -36.423803 -40.745348 -0.83505776 -67.691003 -389.35023 0 335900 -389.35048 -389.35048 -1.9638003 -3.4697411 -10.693006 8.2713459 -389.35048 0 336000 -389.35049 -389.35049 0.056999462 0.171397 -0.40857617 0.40817755 -389.35049 0 336100 -389.35049 -389.35049 0.0065353347 -0.040924453 0.017058163 0.043472294 -389.35049 0 336200 -389.35049 -389.35049 0.0090634632 0.011134949 0.0053572267 0.010698214 -389.35049 0 336300 -389.35049 -389.35049 6.5600063e-07 8.9295322e-07 3.0060984e-06 -1.9310498e-06 -389.35049 0 336400 -389.35049 -389.35049 3.2708026e-08 -3.3908603e-08 1.6673287e-07 -3.4700185e-08 -389.35049 0 336500 -389.35049 -389.35049 1.1011088e-08 -1.5597494e-08 1.2414655e-08 3.6216103e-08 -389.35049 0 336566 -389.35049 -389.35049 -5.5565753e-09 -2.8721702e-09 -5.7055665e-09 -8.0919892e-09 -389.35049 0 Loop time of 0.78488 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349365983 -389.350493603 -389.350493603 Force two-norm initial, final = 0.31264 1.32349e-11 Force max component initial, final = 0.278864 9.74812e-12 Final line search alpha, max atom move = 1 9.74812e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66175 | 0.66175 | 0.66175 | 0.0 | 84.31 Neigh | 0.034351 | 0.034351 | 0.034351 | 0.0 | 4.38 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 2.95 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.10 Other | | 0.06471 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 336566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336566 -389.29499 -389.29499 151.42509 118.57058 30.76805 304.93665 -389.29499 0 336600 -389.29649 -389.29649 -36.412475 -78.885841 13.905603 -44.257186 -389.29649 0 336700 -389.29671 -389.29671 3.546643 11.012173 1.1422283 -1.5144718 -389.29671 0 336800 -389.29672 -389.29672 0.10379044 0.07276881 0.47265581 -0.23405331 -389.29672 0 336900 -389.29672 -389.29672 0.64414877 1.2875991 0.3963477 0.24849956 -389.29672 0 337000 -389.29672 -389.29672 -0.25601218 -0.31565518 -0.2224637 -0.22991765 -389.29672 0 337100 -389.29672 -389.29672 -0.00016316719 -0.0001554155 -0.00020023117 -0.0001338549 -389.29672 0 337200 -389.29672 -389.29672 -3.4323077e-06 3.6941552e-06 -6.3858693e-06 -7.6052091e-06 -389.29672 0 337300 -389.29672 -389.29672 1.9581551e-09 1.1128813e-08 3.9016994e-09 -9.1560467e-09 -389.29672 0 337390 -389.29672 -389.29672 4.1709146e-09 2.8114369e-09 6.7545655e-09 2.9467413e-09 -389.29672 0 Loop time of 0.847877 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294985106 -389.296723144 -389.296723144 Force two-norm initial, final = 0.41146 1.70739e-11 Force max component initial, final = 0.367453 8.14287e-12 Final line search alpha, max atom move = 1 8.14287e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7154 | 0.7154 | 0.7154 | 0.0 | 84.38 Neigh | 0.036535 | 0.036535 | 0.036535 | 0.0 | 4.31 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 2.87 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.10 Other | | 0.07057 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 337390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337390 -389.24173 -389.24173 179.37905 149.90991 31.062623 357.16462 -389.24173 0 337400 -389.24329 -389.24329 -28.082598 -52.354807 -17.307705 -14.585281 -389.24329 0 337500 -389.24394 -389.24394 2.7021108 3.8977493 3.1721989 1.0363843 -389.24394 0 337600 -389.24395 -389.24395 2.4237271 3.1927972 0.48930017 3.5890839 -389.24395 0 337700 -389.24395 -389.24395 1.3513245 1.0627962 2.5862629 0.40491422 -389.24395 0 337800 -389.24396 -389.24396 -0.035116484 -0.16631653 0.16892804 -0.10796097 -389.24396 0 337900 -389.24396 -389.24396 -0.00018442076 0.00025812176 -0.0010920254 0.00028064139 -389.24396 0 338000 -389.24396 -389.24396 0.00021194572 0.00030837894 0.00016709099 0.00016036722 -389.24396 0 338100 -389.24396 -389.24396 -8.6043369e-07 -4.7029689e-06 -2.1041163e-06 4.2257842e-06 -389.24396 0 338200 -389.24396 -389.24396 -6.4366069e-08 -1.5885267e-07 -1.8976074e-07 1.5551521e-07 -389.24396 0 338243 -389.24396 -389.24396 7.1789559e-09 2.0750088e-08 5.1633325e-09 -4.3765533e-09 -389.24396 0 Loop time of 0.859596 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241728805 -389.243958301 -389.243958301 Force two-norm initial, final = 0.483048 3.17565e-11 Force max component initial, final = 0.430511 2.50181e-11 Final line search alpha, max atom move = 1 2.50181e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73431 | 0.73431 | 0.73431 | 0.0 | 85.43 Neigh | 0.02781 | 0.02781 | 0.02781 | 0.0 | 3.24 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 2.85 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.10 Other | | 0.07197 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 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 : 338243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338243 -389.19472 -389.19472 194.255 170.33291 29.130769 383.30133 -389.19472 0 338300 -389.19703 -389.19703 -5.9768878 -6.5669721 -6.5915308 -4.7721606 -389.19703 0 338400 -389.19716 -389.19716 1.7099403 0.02898601 1.7912346 3.3096004 -389.19716 0 338500 -389.19716 -389.19716 0.87948169 -0.19341471 1.3626311 1.4692287 -389.19716 0 338600 -389.19716 -389.19716 -0.69297618 -3.353063 1.1746237 0.0995107 -389.19716 0 338700 -389.19716 -389.19716 0.18797402 0.20595302 0.23589335 0.1220757 -389.19716 0 338800 -389.19716 -389.19716 0.084864317 0.10056059 0.079303127 0.074729233 -389.19716 0 338900 -389.19716 -389.19716 0.025876924 0.023696448 0.042473047 0.011461276 -389.19716 0 339000 -389.19716 -389.19716 0.061959266 0.041913057 0.071748074 0.072216668 -389.19716 0 339100 -389.19716 -389.19716 1.1010048e-05 1.4751391e-05 6.8521751e-06 1.1426576e-05 -389.19716 0 339200 -389.19716 -389.19716 -3.6173827e-06 -3.6293631e-06 -2.9840756e-06 -4.2387094e-06 -389.19716 0 339232 -389.19716 -389.19716 2.3955997e-06 1.92269e-06 2.8753727e-06 2.3887364e-06 -389.19716 0 Loop time of 1.00957 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.194722147 -389.197160456 -389.197160456 Force two-norm initial, final = 0.519829 5.07459e-09 Force max component initial, final = 0.462179 3.46932e-09 Final line search alpha, max atom move = 1 3.46932e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85466 | 0.85466 | 0.85466 | 0.0 | 84.66 Neigh | 0.039537 | 0.039537 | 0.039537 | 0.0 | 3.92 Comm | 0.029147 | 0.029147 | 0.029147 | 0.0 | 2.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.10 Other | | 0.08506 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 339232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339232 -389.15747 -389.15747 193.48589 174.74674 26.134946 379.57597 -389.15747 0 339300 -389.15968 -389.15968 18.961553 23.084509 25.560554 8.2395955 -389.15968 0 339400 -389.15972 -389.15972 0.42031974 0.4136041 0.39711054 0.4502446 -389.15972 0 339500 -389.15972 -389.15972 -0.31715419 -0.25169306 -0.18187503 -0.51789448 -389.15972 0 339600 -389.15972 -389.15972 0.015867223 0.016240936 0.016138496 0.015222236 -389.15972 0 339700 -389.15972 -389.15972 -0.00012128914 -0.0001593038 -0.00013744736 -6.711627e-05 -389.15972 0 339800 -389.15972 -389.15972 -5.7418049e-08 8.618104e-09 -2.7153222e-08 -1.5371903e-07 -389.15972 0 339876 -389.15972 -389.15972 6.2715939e-11 -3.3005053e-09 1.4293807e-09 2.0592725e-09 -389.15972 0 Loop time of 0.675885 on 1 procs for 644 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 = -389.157472799 -389.159723639 -389.159723639 Force two-norm initial, final = 0.51531 8.65526e-12 Force max component initial, final = 0.457871 3.98238e-12 Final line search alpha, max atom move = 1 3.98238e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56028 | 0.56028 | 0.56028 | 0.0 | 82.90 Neigh | 0.039371 | 0.039371 | 0.039371 | 0.0 | 5.83 Comm | 0.019948 | 0.019948 | 0.019948 | 0.0 | 2.95 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.10 Other | | 0.05553 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 339876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339876 -389.13147 -389.13147 175.39012 158.81105 22.905531 344.45377 -389.13147 0 339900 -389.13277 -389.13277 -107.13205 -110.83602 -37.687418 -172.87272 -389.13277 0 340000 -389.13315 -389.13315 0.09106806 -3.8211712 2.5191195 1.5752558 -389.13315 0 340100 -389.13316 -389.13316 -0.91619915 -0.39027349 -0.86475419 -1.4935698 -389.13316 0 340200 -389.13316 -389.13316 -1.7644177 -1.961061 -3.3884518 0.056259537 -389.13316 0 340300 -389.13316 -389.13316 0.076305701 0.04086774 0.10492771 0.083121657 -389.13316 0 340400 -389.13316 -389.13316 -8.1068324e-05 0.0059657405 -0.0062153952 6.4496931e-06 -389.13316 0 340500 -389.13316 -389.13316 -3.9343762e-05 -0.00091451058 0.0016646202 -0.00086814091 -389.13316 0 340600 -389.13316 -389.13316 -1.1913669e-07 -1.4761038e-07 3.360696e-07 -5.4586928e-07 -389.13316 0 340700 -389.13316 -389.13316 2.3943081e-10 -3.5844845e-09 -1.8537508e-08 2.2840284e-08 -389.13316 0 340747 -389.13316 -389.13316 -1.5490673e-08 -1.847571e-08 -1.475598e-08 -1.324033e-08 -389.13316 0 Loop time of 0.877834 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131470126 -389.133157094 -389.133157094 Force two-norm initial, final = 0.465765 3.45472e-11 Force max component initial, final = 0.415677 2.23014e-11 Final line search alpha, max atom move = 1 2.23014e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74248 | 0.74248 | 0.74248 | 0.0 | 84.58 Neigh | 0.03585 | 0.03585 | 0.03585 | 0.0 | 4.08 Comm | 0.025123 | 0.025123 | 0.025123 | 0.0 | 2.86 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.07337 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 72 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340747 -389.1164 -389.1164 140.6802 121.1661 19.802965 281.07153 -389.1164 0 340800 -389.11728 -389.11728 -3.12836 -4.8553842 -1.2057623 -3.3239336 -389.11728 0 340900 -389.11735 -389.11735 -0.57846509 -1.3916741 -1.1879826 0.84426134 -389.11735 0 341000 -389.11735 -389.11735 0.070293707 0.75659078 0.56280163 -1.1085113 -389.11735 0 341100 -389.11735 -389.11735 1.6833513 2.3365179 1.7420518 0.97148417 -389.11735 0 341200 -389.11735 -389.11735 0.10139698 0.11335166 0.10912289 0.081716388 -389.11735 0 341239 -389.11735 -389.11735 0.00018691164 0.00097523176 0.0023109851 -0.0027254819 -389.11735 0 Loop time of 0.497523 on 1 procs for 492 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 = -389.116396297 -389.117347037 -389.117347037 Force two-norm initial, final = 0.374334 6.02676e-06 Force max component initial, final = 0.339318 3.29001e-06 Final line search alpha, max atom move = 1 3.29001e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4191 | 0.4191 | 0.4191 | 0.0 | 84.24 Neigh | 0.022475 | 0.022475 | 0.022475 | 0.0 | 4.52 Comm | 0.014292 | 0.014292 | 0.014292 | 0.0 | 2.87 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.10 Other | | 0.0411 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341239 -389.11103 -389.11103 94.965642 67.019041 17.343554 200.53433 -389.11103 0 341300 -389.11135 -389.11135 19.252408 23.004286 22.754006 11.998931 -389.11135 0 341400 -389.11137 -389.11137 -0.037050523 -0.046053611 -0.052328465 -0.012769493 -389.11137 0 341500 -389.11137 -389.11137 0.49722776 0.38067551 0.54805064 0.56295712 -389.11137 0 341600 -389.11137 -389.11137 -3.8087134e-06 6.2810215e-05 -3.5097185e-05 -3.913917e-05 -389.11137 0 341700 -389.11137 -389.11137 2.1544766e-08 -3.1037932e-08 8.2140951e-08 1.3531278e-08 -389.11137 0 341800 -389.11137 -389.11137 -4.6672968e-09 -1.5543517e-08 -9.5742851e-09 1.1115912e-08 -389.11137 0 341834 -389.11137 -389.11137 -3.2992761e-08 -1.9902349e-08 -5.4566022e-08 -2.4509911e-08 -389.11137 0 Loop time of 0.60071 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.111029074 -389.111374648 -389.111374648 Force two-norm initial, final = 0.257615 7.63622e-11 Force max component initial, final = 0.242163 6.5913e-11 Final line search alpha, max atom move = 1 6.5913e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51256 | 0.51256 | 0.51256 | 0.0 | 85.33 Neigh | 0.0205 | 0.0205 | 0.0205 | 0.0 | 3.41 Comm | 0.01689 | 0.01689 | 0.01689 | 0.0 | 2.81 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.05006 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 341834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341834 -389.11426 -389.11426 44.102838 4.7338851 16.115899 111.45873 -389.11426 0 341900 -389.11432 -389.11432 0.4447725 0.90630996 0.097403874 0.33060368 -389.11432 0 342000 -389.11433 -389.11433 -0.40485828 -0.45907944 -0.3345748 -0.42092059 -389.11433 0 342100 -389.11433 -389.11433 0.0011777672 0.0020654444 -0.0014678951 0.0029357524 -389.11433 0 342152 -389.11433 -389.11433 0.007417022 0.0071816445 0.0077059462 0.0073634752 -389.11433 0 Loop time of 0.327558 on 1 procs for 318 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114256991 -389.114325633 -389.114325633 Force two-norm initial, final = 0.137486 1.55363e-05 Force max component initial, final = 0.134622 9.30831e-06 Final line search alpha, max atom move = 1 9.30831e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27338 | 0.27338 | 0.27338 | 0.0 | 83.46 Neigh | 0.01811 | 0.01811 | 0.01811 | 0.0 | 5.53 Comm | 0.0094841 | 0.0094841 | 0.0094841 | 0.0 | 2.90 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.09 Other | | 0.02623 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 342152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342152 -389.12552 -389.12552 -5.5840978 -55.236394 17.106545 21.377556 -389.12552 0 342200 -389.12569 -389.12569 -3.0404839 -0.59086424 -1.8858042 -6.6447832 -389.12569 0 342300 -389.12569 -389.12569 -0.0034883521 -0.0025777964 -0.0036658925 -0.0042213673 -389.12569 0 342400 -389.12569 -389.12569 -5.5779112e-06 -1.5333285e-05 -2.4094349e-06 1.0089866e-06 -389.12569 0 342472 -389.12569 -389.12569 -1.083252e-06 1.3830555e-06 -1.3873968e-06 -3.2454146e-06 -389.12569 0 Loop time of 0.302574 on 1 procs for 320 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 = -389.125523178 -389.125688497 -389.125688497 Force two-norm initial, final = 0.086016 4.58986e-09 Force max component initial, final = 0.0667203 3.91995e-09 Final line search alpha, max atom move = 1 3.91995e-09 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26716 | 0.26716 | 0.26716 | 0.0 | 88.30 Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.52 Comm | 0.008019 | 0.008019 | 0.008019 | 0.0 | 2.65 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.11 Other | | 0.02543 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 342472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342472 -389.14473 -389.14473 -50.90696 -107.19177 18.703326 -64.232437 -389.14473 0 342500 -389.14524 -389.14524 6.4488781 8.2520549 1.2938364 9.8007432 -389.14524 0 342600 -389.14527 -389.14527 1.9405926 0.62703262 0.6835257 4.5112194 -389.14527 0 342700 -389.14527 -389.14527 0.83186961 2.6688783 0.85082047 -1.02409 -389.14527 0 342800 -389.14527 -389.14527 0.6462865 0.60467255 1.8785022 -0.54431521 -389.14527 0 342900 -389.14527 -389.14527 -0.44041023 0.10632761 -0.92954275 -0.49801556 -389.14527 0 343000 -389.14527 -389.14527 -0.74632675 -0.49315315 -0.46108205 -1.284745 -389.14527 0 343100 -389.14527 -389.14527 -0.26549313 -0.60539607 -0.15356594 -0.037517386 -389.14527 0 343200 -389.14527 -389.14527 -0.0053318225 -0.012588202 -0.021021549 0.017614283 -389.14527 0 343267 -389.14527 -389.14527 0.0092777496 -0.0046902953 -0.037491064 0.070014608 -389.14527 0 Loop time of 0.77445 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 = -389.144727293 -389.145272151 -389.145272151 Force two-norm initial, final = 0.1671 9.71731e-05 Force max component initial, final = 0.129472 8.45637e-05 Final line search alpha, max atom move = 1 8.45637e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67738 | 0.67738 | 0.67738 | 0.0 | 87.47 Neigh | 0.010235 | 0.010235 | 0.010235 | 0.0 | 1.32 Comm | 0.020945 | 0.020945 | 0.020945 | 0.0 | 2.70 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.06496 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 343267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343267 -389.17177 -389.17177 -89.28593 -146.76425 19.385116 -140.47865 -389.17177 0 343300 -389.17273 -389.17273 -21.149087 -53.703921 12.768842 -22.512183 -389.17273 0 343400 -389.1728 -389.1728 1.3111402 0.96004814 3.1420283 -0.16865583 -389.1728 0 343500 -389.1728 -389.1728 0.93523812 1.800581 -0.063319272 1.0684526 -389.1728 0 343600 -389.1728 -389.1728 0.13030611 0.017519344 0.0708772 0.3025218 -389.1728 0 343700 -389.1728 -389.1728 0.0015172393 -0.012397725 0.0093150507 0.0076343923 -389.1728 0 343800 -389.1728 -389.1728 0.002647663 0.0011620543 0.0038459366 0.002934998 -389.1728 0 343900 -389.1728 -389.1728 5.7043015e-06 -8.2875375e-05 8.7737198e-05 1.2251082e-05 -389.1728 0 344000 -389.1728 -389.1728 5.882713e-07 -3.325904e-06 -1.375186e-06 6.465904e-06 -389.1728 0 344100 -389.1728 -389.1728 5.7791589e-09 1.2276665e-08 3.485999e-09 1.5748131e-09 -389.1728 0 344182 -389.1728 -389.1728 -1.8178016e-09 -1.5885227e-09 -2.0854022e-09 -1.7794799e-09 -389.1728 0 Loop time of 0.88785 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 = -389.171766752 -389.172803847 -389.172803847 Force two-norm initial, final = 0.261871 4.64995e-12 Force max component initial, final = 0.177244 2.51754e-12 Final line search alpha, max atom move = 1 2.51754e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77372 | 0.77372 | 0.77372 | 0.0 | 87.15 Neigh | 0.013521 | 0.013521 | 0.013521 | 0.0 | 1.52 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 2.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.07488 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 26 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344182 -389.20594 -389.20594 -117.40423 -169.34396 18.533465 -201.40219 -389.20594 0 344200 -389.20717 -389.20717 39.832569 44.500552 52.30035 22.696806 -389.20717 0 344300 -389.20738 -389.20738 1.6855048 3.404406 -0.12357253 1.775681 -389.20738 0 344400 -389.20739 -389.20739 0.27832705 -0.27059078 0.78469647 0.32087546 -389.20739 0 344500 -389.20739 -389.20739 0.53818736 0.56866485 0.54440123 0.50149599 -389.20739 0 344600 -389.20739 -389.20739 0.098525987 0.043063003 0.03456373 0.21795123 -389.20739 0 344700 -389.20739 -389.20739 0.38699675 0.2001666 0.71133385 0.24948979 -389.20739 0 344800 -389.20739 -389.20739 0.18651492 0.011280439 0.1346301 0.41363423 -389.20739 0 344900 -389.20739 -389.20739 0.0045864166 0.054296577 -0.12579619 0.085258862 -389.20739 0 345000 -389.20739 -389.20739 -0.00086938418 -0.00085249295 -0.00095681487 -0.00079884471 -389.20739 0 345100 -389.20739 -389.20739 4.8737338e-08 -6.1474399e-06 4.3886823e-06 1.9049696e-06 -389.20739 0 345200 -389.20739 -389.20739 3.0559854e-08 2.4171207e-08 5.4049562e-08 1.3458795e-08 -389.20739 0 345236 -389.20739 -389.20739 4.4322028e-09 -2.6312641e-08 1.8217511e-08 2.1391739e-08 -389.20739 0 Loop time of 1.05474 on 1 procs for 1054 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.205941125 -389.207387867 -389.207387867 Force two-norm initial, final = 0.334462 4.68064e-11 Force max component initial, final = 0.243176 3.1768e-11 Final line search alpha, max atom move = 1 3.1768e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90685 | 0.90685 | 0.90685 | 0.0 | 85.98 Neigh | 0.028059 | 0.028059 | 0.028059 | 0.0 | 2.66 Comm | 0.029456 | 0.029456 | 0.029456 | 0.0 | 2.79 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.10 Other | | 0.08914 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 345236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345236 -389.24545 -389.24545 -132.47668 -172.18239 16.204164 -241.45182 -389.24545 0 345300 -389.24704 -389.24704 5.1764237 9.1416659 4.0935692 2.2940361 -389.24704 0 345400 -389.24707 -389.24707 -0.13952788 0.18191935 0.50762978 -1.1081328 -389.24707 0 345500 -389.24707 -389.24707 -0.0018280387 -0.0061852155 -0.0016081749 0.0023092743 -389.24707 0 345600 -389.24707 -389.24707 -0.021677326 -0.018830732 -0.02548484 -0.020716408 -389.24707 0 345700 -389.24707 -389.24707 -8.5506893e-08 1.3943761e-06 7.8565529e-07 -2.436552e-06 -389.24707 0 345753 -389.24707 -389.24707 1.4144723e-07 2.6163309e-07 2.0920732e-07 -4.6498727e-08 -389.24707 0 Loop time of 0.524391 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 = -389.245449467 -389.247071705 -389.247071705 Force two-norm initial, final = 0.37419 5.19904e-10 Force max component initial, final = 0.291455 3.15781e-10 Final line search alpha, max atom move = 1 3.15781e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44339 | 0.44339 | 0.44339 | 0.0 | 84.55 Neigh | 0.022461 | 0.022461 | 0.022461 | 0.0 | 4.28 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 2.87 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.10 Other | | 0.04291 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 345753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345753 -389.28716 -389.28716 -134.13464 -157.10614 13.468423 -258.76619 -389.28716 0 345800 -389.28856 -389.28856 -11.927491 -5.7284649 -9.4462816 -20.607726 -389.28856 0 345900 -389.28867 -389.28867 6.2697949 -11.076374 21.740594 8.1451648 -389.28867 0 346000 -389.28868 -389.28868 -0.29306991 0.041350446 -0.65426952 -0.26629066 -389.28868 0 346100 -389.28868 -389.28868 -1.0123422 -1.9661067 0.35533887 -1.4262588 -389.28868 0 346200 -389.28868 -389.28868 -0.041546741 -0.046109097 -0.040043512 -0.038487615 -389.28868 0 346300 -389.28868 -389.28868 -0.0017983118 -0.0032503118 -0.00095668753 -0.0011879361 -389.28868 0 346400 -389.28868 -389.28868 -1.3611455e-06 1.2282004e-06 -6.0956959e-06 7.8405906e-07 -389.28868 0 346500 -389.28868 -389.28868 -9.1870954e-08 -6.8415643e-08 -8.9273762e-08 -1.1792346e-07 -389.28868 0 346512 -389.28868 -389.28868 1.1879308e-06 8.2850171e-07 1.7404362e-06 9.9485461e-07 -389.28868 0 Loop time of 0.768637 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 = -389.287160264 -389.288678692 -389.288678692 Force two-norm initial, final = 0.379921 2.61901e-09 Force max component initial, final = 0.312267 2.09937e-09 Final line search alpha, max atom move = 1 2.09937e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6486 | 0.6486 | 0.6486 | 0.0 | 84.38 Neigh | 0.035058 | 0.035058 | 0.035058 | 0.0 | 4.56 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.86 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.06215 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 71 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 : 346512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346512 -389.32679 -389.32679 -122.78908 -128.74132 12.426423 -252.05234 -389.32679 0 346600 -389.32797 -389.32797 -1.3809349 -0.54503383 -3.2076957 -0.39007523 -389.32797 0 346700 -389.32798 -389.32798 -1.5391995 -1.516987 -2.2399675 -0.86064401 -389.32798 0 346800 -389.32798 -389.32798 -0.68491891 -1.3865787 0.14528465 -0.81346268 -389.32798 0 346900 -389.32798 -389.32798 0.13214406 -0.14019264 0.29515534 0.24146946 -389.32798 0 346968 -389.32798 -389.32798 0.020771937 -0.012922189 -0.012487046 0.087725046 -389.32798 0 Loop time of 0.45577 on 1 procs for 456 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 = -389.326794519 -389.327979123 -389.327979123 Force two-norm initial, final = 0.353361 0.000149182 Force max component initial, final = 0.304083 0.000105841 Final line search alpha, max atom move = 1 0.000105841 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38597 | 0.38597 | 0.38597 | 0.0 | 84.68 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 4.35 Comm | 0.012841 | 0.012841 | 0.012841 | 0.0 | 2.82 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.03665 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 346968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346968 -389.35945 -389.35945 -101.34215 -94.644582 13.903242 -223.28512 -389.35945 0 347000 -389.36012 -389.36012 2.1054454 5.9247217 3.6306826 -3.2390681 -389.36012 0 347100 -389.36019 -389.36019 0.48743062 2.8011194 -1.1931601 -0.14566744 -389.36019 0 347200 -389.36019 -389.36019 -2.2231957 -1.3165816 -2.0622787 -3.2907268 -389.36019 0 347300 -389.36019 -389.36019 0.015313905 0.45001061 -0.026742919 -0.37732597 -389.36019 0 347400 -389.36019 -389.36019 -0.052643722 -0.059982759 -0.044183175 -0.053765234 -389.36019 0 347409 -389.36019 -389.36019 -0.0028153727 -0.0041018916 0.0046715342 -0.0090157607 -389.36019 0 Loop time of 0.449869 on 1 procs for 441 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 = -389.359449363 -389.360193623 -389.360193623 Force two-norm initial, final = 0.300835 3.40894e-05 Force max component initial, final = 0.269314 1.08752e-05 Final line search alpha, max atom move = 1 1.08752e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.376 | 0.376 | 0.376 | 0.0 | 83.58 Neigh | 0.024133 | 0.024133 | 0.024133 | 0.0 | 5.36 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.90 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.09 Other | | 0.03618 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 347409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347409 -389.38035 -389.38035 -73.939245 -63.399606 17.97509 -176.39322 -389.38035 0 347500 -389.38068 -389.38068 -12.591009 -0.78420431 -13.55418 -23.434642 -389.38068 0 347600 -389.38068 -389.38068 0.072720471 0.061765626 0.21768013 -0.061284344 -389.38068 0 347700 -389.38068 -389.38068 0.00018911359 -0.0022619252 -0.00043551618 0.0032647822 -389.38068 0 347800 -389.38068 -389.38068 1.5606716e-05 2.4277303e-05 3.6399169e-05 -1.3856325e-05 -389.38068 0 347900 -389.38068 -389.38068 -3.7759907e-08 1.266925e-07 -3.6989985e-07 1.2992763e-07 -389.38068 0 348000 -389.38068 -389.38068 -2.7953671e-09 -7.4413156e-09 4.5253934e-10 -1.3973249e-09 -389.38068 0 348008 -389.38068 -389.38068 -4.3421519e-10 -7.9987075e-10 -2.1418022e-10 -2.8859461e-10 -389.38068 0 Loop time of 0.590284 on 1 procs for 599 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 = -389.380345865 -389.380681851 -389.380681851 Force two-norm initial, final = 0.230683 5.50198e-12 Force max component initial, final = 0.212715 1.24478e-12 Final line search alpha, max atom move = 1 1.24478e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49579 | 0.49579 | 0.49579 | 0.0 | 83.99 Neigh | 0.030379 | 0.030379 | 0.030379 | 0.0 | 5.15 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.04662 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 348008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348008 -389.38556 -389.38556 -41.922359 -37.66555 26.027934 -114.12946 -389.38556 0 348100 -389.38564 -389.38564 -0.41939216 -0.38283148 -0.45442168 -0.42092332 -389.38564 0 348200 -389.38564 -389.38564 0.0048261641 -0.02885881 0.022716196 0.020621107 -389.38564 0 348300 -389.38564 -389.38564 0.00018932641 -0.0035133253 0.0096763031 -0.0055949985 -389.38564 0 348315 -389.38564 -389.38564 -0.00029695927 -0.0007491019 0.00022129459 -0.00036307049 -389.38564 0 Loop time of 0.322357 on 1 procs for 307 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 = -389.385563217 -389.385643535 -389.385643535 Force two-norm initial, final = 0.148853 2.52352e-06 Force max component initial, final = 0.137612 9.03173e-07 Final line search alpha, max atom move = 1 9.03173e-07 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27342 | 0.27342 | 0.27342 | 0.0 | 84.82 Neigh | 0.012721 | 0.012721 | 0.012721 | 0.0 | 3.95 Comm | 0.0091429 | 0.0091429 | 0.0091429 | 0.0 | 2.84 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.09 Other | | 0.02673 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 348315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348315 -389.37273 -389.37273 -5.0193056 -15.649567 38.2754 -37.683749 -389.37273 0 348400 -389.37281 -389.37281 -0.02720316 -0.031822701 -0.026963438 -0.022823341 -389.37281 0 348500 -389.37281 -389.37281 -0.010801142 -0.017039321 -0.0033153902 -0.012048715 -389.37281 0 348600 -389.37281 -389.37281 -0.00025898198 -0.00077995524 0.00030581626 -0.00030280697 -389.37281 0 348700 -389.37281 -389.37281 -1.3272943e-06 -1.5106668e-06 -1.2163349e-06 -1.2548813e-06 -389.37281 0 348800 -389.37281 -389.37281 -3.027748e-09 5.8966171e-10 -6.4949793e-09 -3.1779264e-09 -389.37281 0 348861 -389.37281 -389.37281 -4.2674023e-09 -2.5141894e-09 -6.3014392e-09 -3.9865784e-09 -389.37281 0 Loop time of 0.533801 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372730002 -389.372808482 -389.372808482 Force two-norm initial, final = 0.0753178 1.13832e-11 Force max component initial, final = 0.0461473 7.59685e-12 Final line search alpha, max atom move = 1 7.59685e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47123 | 0.47123 | 0.47123 | 0.0 | 88.28 Neigh | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.30 Comm | 0.014331 | 0.014331 | 0.014331 | 0.0 | 2.68 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.10 Other | | 0.04601 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348861 -389.34141 -389.34141 38.826704 9.7390263 53.143142 53.597944 -389.34141 0 348900 -389.34183 -389.34183 1.6910321 2.1001898 1.5825886 1.3903179 -389.34183 0 349000 -389.34184 -389.34184 -2.7729434 -3.0600165 -4.3671235 -0.89169023 -389.34184 0 349100 -389.34184 -389.34184 -1.3323338 -0.24316133 -1.2331084 -2.5207316 -389.34184 0 349200 -389.34184 -389.34184 -0.55826997 -1.1937085 0.10032697 -0.58142836 -389.34184 0 349300 -389.34184 -389.34184 0.0028135768 -0.00656585 0.011353571 0.0036530097 -389.34184 0 349400 -389.34184 -389.34184 9.0502613e-05 7.8453806e-05 3.2986489e-05 0.00016006754 -389.34184 0 349500 -389.34184 -389.34184 5.6980647e-07 -1.0466646e-05 1.3326133e-05 -1.1500681e-06 -389.34184 0 349600 -389.34184 -389.34184 1.1565837e-07 2.6623397e-07 1.3350456e-07 -5.2763419e-08 -389.34184 0 349700 -389.34184 -389.34184 1.6312533e-08 -6.0144844e-10 1.7304779e-08 3.2234269e-08 -389.34184 0 349702 -389.34184 -389.34184 2.5528942e-09 2.2663024e-09 2.7311497e-09 2.6612305e-09 -389.34184 0 Loop time of 0.843491 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341409761 -389.34183753 -389.34183753 Force two-norm initial, final = 0.115942 6.56721e-12 Force max component initial, final = 0.0646212 3.29288e-12 Final line search alpha, max atom move = 1 3.29288e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73471 | 0.73471 | 0.73471 | 0.0 | 87.10 Neigh | 0.012981 | 0.012981 | 0.012981 | 0.0 | 1.54 Comm | 0.023308 | 0.023308 | 0.023308 | 0.0 | 2.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.10 Other | | 0.07147 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349702 -389.29343 -389.29343 89.964981 46.391832 68.516172 154.98694 -389.29343 0 349800 -389.29464 -389.29464 7.6228033 2.259367 6.0917653 14.517278 -389.29464 0 349900 -389.29464 -389.29464 0.095145135 0.02904724 0.049991729 0.20639644 -389.29464 0 350000 -389.29464 -389.29464 0.1334565 0.069147151 0.079583586 0.25163877 -389.29464 0 350100 -389.29464 -389.29464 0.00096320384 0.020907007 -0.0062179358 -0.01179946 -389.29464 0 350200 -389.29464 -389.29464 9.3155242e-06 -9.0000815e-05 6.3792312e-05 5.4155075e-05 -389.29464 0 350300 -389.29464 -389.29464 -1.8357514e-05 -2.1350472e-05 -1.5212309e-05 -1.8509761e-05 -389.29464 0 350400 -389.29464 -389.29464 -8.8248731e-10 -2.1121756e-08 7.0609966e-08 -5.2135673e-08 -389.29464 0 350465 -389.29464 -389.29464 -1.2267251e-09 3.4032242e-09 1.4089895e-08 -2.1173294e-08 -389.29464 0 Loop time of 0.743558 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293429697 -389.294642083 -389.294642083 Force two-norm initial, final = 0.238201 4.49171e-11 Force max component initial, final = 0.186879 2.55299e-11 Final line search alpha, max atom move = 1 2.55299e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63578 | 0.63578 | 0.63578 | 0.0 | 85.50 Neigh | 0.025876 | 0.025876 | 0.025876 | 0.0 | 3.48 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 2.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.06034 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 350465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350465 -389.23317 -389.23317 144.24552 92.071044 81.83265 258.83286 -389.23317 0 350500 -389.23546 -389.23546 -10.092241 -42.189406 16.705787 -4.7931053 -389.23546 0 350600 -389.23562 -389.23562 -0.9311546 1.4875856 -5.6448083 1.3637589 -389.23562 0 350700 -389.23562 -389.23562 0.32867514 0.34076955 0.34022554 0.30503032 -389.23562 0 350800 -389.23562 -389.23562 0.47216622 0.45018582 0.43671433 0.52959852 -389.23562 0 350900 -389.23562 -389.23562 -0.19461315 -0.49756308 0.20970851 -0.2959849 -389.23562 0 351000 -389.23562 -389.23562 -0.00044862562 -0.00038064931 -0.00043341712 -0.00053181044 -389.23562 0 351100 -389.23562 -389.23562 1.1159409e-07 -6.4869749e-07 4.4937983e-07 5.3409993e-07 -389.23562 0 351200 -389.23562 -389.23562 1.2937868e-09 4.7583491e-09 6.7635493e-09 -7.6405381e-09 -389.23562 0 351259 -389.23562 -389.23562 -2.6649074e-08 -9.5072331e-08 6.3329211e-08 -4.8204102e-08 -389.23562 0 Loop time of 0.796574 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 = -389.233173553 -389.235623205 -389.235623205 Force two-norm initial, final = 0.374493 1.50956e-10 Force max component initial, final = 0.312153 1.14703e-10 Final line search alpha, max atom move = 1 1.14703e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67717 | 0.67717 | 0.67717 | 0.0 | 85.01 Neigh | 0.030582 | 0.030582 | 0.030582 | 0.0 | 3.84 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 2.82 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.10 Other | | 0.06542 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 351259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351259 -389.16731 -389.16731 196.82956 143.32039 90.626983 356.5413 -389.16731 0 351300 -389.17103 -389.17103 89.319522 53.953579 120.61204 93.392943 -389.17103 0 351400 -389.17135 -389.17135 -1.6391608 -1.668934 -1.6477801 -1.6007682 -389.17135 0 351500 -389.17136 -389.17136 0.61030648 1.2700036 0.043984905 0.51693096 -389.17136 0 351600 -389.17136 -389.17136 0.30297017 0.87913274 -0.16912685 0.19890463 -389.17136 0 351700 -389.17136 -389.17136 -0.18033867 -0.15735693 -0.4922056 0.10854652 -389.17136 0 351800 -389.17136 -389.17136 -0.00045481557 -0.0048831075 0.006705403 -0.0031867423 -389.17136 0 351859 -389.17136 -389.17136 2.9508122e-05 2.4612536e-05 2.9070413e-05 3.4841417e-05 -389.17136 0 Loop time of 0.61639 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 = -389.167313305 -389.1713561 -389.1713561 Force two-norm initial, final = 0.506623 7.07681e-08 Force max component initial, final = 0.430126 4.20301e-08 Final line search alpha, max atom move = 1 4.20301e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52053 | 0.52053 | 0.52053 | 0.0 | 84.45 Neigh | 0.026673 | 0.026673 | 0.026673 | 0.0 | 4.33 Comm | 0.017631 | 0.017631 | 0.017631 | 0.0 | 2.86 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.09 Other | | 0.05086 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 351859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351859 -389.10391 -389.10391 242.92577 196.99636 93.105737 438.67521 -389.10391 0 351900 -389.10924 -389.10924 -125.28533 -147.4461 -101.44281 -126.96706 -389.10924 0 352000 -389.10962 -389.10962 -2.7443946 -11.497792 -0.72652254 3.9911303 -389.10962 0 352100 -389.10964 -389.10964 -0.41149082 3.7078089 -0.84586742 -4.0964139 -389.10964 0 352200 -389.10964 -389.10964 -0.15630722 0.011863559 -0.35863204 -0.12215318 -389.10964 0 352300 -389.10964 -389.10964 0.010681197 0.0038584895 0.035298204 -0.0071131029 -389.10964 0 352400 -389.10964 -389.10964 0.0006823801 0.00084131574 0.00062936027 0.00057646429 -389.10964 0 352500 -389.10964 -389.10964 -1.0223557e-05 -9.9367292e-06 -7.0974565e-06 -1.3636486e-05 -389.10964 0 352600 -389.10964 -389.10964 -1.4172288e-08 5.6818947e-09 -9.6749639e-09 -3.8523796e-08 -389.10964 0 352684 -389.10964 -389.10964 3.5436674e-09 5.4282595e-09 8.1174513e-09 -2.9147085e-09 -389.10964 0 Loop time of 0.838379 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103912109 -389.109637486 -389.109637486 Force two-norm initial, final = 0.621399 3.14791e-11 Force max component initial, final = 0.529453 9.80358e-12 Final line search alpha, max atom move = 1 9.80358e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70619 | 0.70619 | 0.70619 | 0.0 | 84.23 Neigh | 0.038821 | 0.038821 | 0.038821 | 0.0 | 4.63 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 2.85 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.0685 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 352684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352684 -389.05082 -389.05082 277.61578 249.01378 88.741011 495.09255 -389.05082 0 352700 -389.05648 -389.05648 -18.912853 -18.25519 -16.721682 -21.761687 -389.05648 0 352800 -389.05779 -389.05779 11.343924 15.291453 10.336006 8.4043143 -389.05779 0 352900 -389.05784 -389.05784 0.17459243 0.32295732 0.13042049 0.070399466 -389.05784 0 353000 -389.05784 -389.05784 0.1576985 -0.022112472 0.46488813 0.030319831 -389.05784 0 353100 -389.05784 -389.05784 0.30769894 0.087164797 0.33316691 0.50276511 -389.05784 0 353157 -389.05784 -389.05784 -0.056878145 -0.047578502 -0.070664986 -0.052390948 -389.05784 0 Loop time of 0.503529 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 = -389.050816929 -389.057837243 -389.057837243 Force two-norm initial, final = 0.705987 0.000124769 Force max component initial, final = 0.597904 8.54114e-05 Final line search alpha, max atom move = 1 8.54114e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39314 | 0.39314 | 0.39314 | 0.0 | 78.08 Neigh | 0.056218 | 0.056218 | 0.056218 | 0.0 | 11.16 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 3.17 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.08 Other | | 0.0377 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 129 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 : 353157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353157 -389.01353 -389.01353 293.65403 288.24934 77.672122 515.04063 -389.01353 0 353200 -389.02012 -389.02012 -5.5757459 34.372331 -22.921398 -28.17817 -389.02012 0 353300 -389.02084 -389.02084 -0.67858021 1.1245041 0.72178846 -3.8820332 -389.02084 0 353400 -389.02085 -389.02085 0.3118992 0.5975321 0.33999577 -0.0018302756 -389.02085 0 353500 -389.02085 -389.02085 1.0212048 0.8876063 1.8438981 0.33211 -389.02085 0 353600 -389.02085 -389.02085 0.045009764 0.23630097 0.02465004 -0.12592172 -389.02085 0 353700 -389.02085 -389.02085 0.0081973029 0.011186028 0.0070205032 0.0063853774 -389.02085 0 353800 -389.02085 -389.02085 0.0014488436 0.0010265714 0.00032486224 0.0029950971 -389.02085 0 353861 -389.02085 -389.02085 -2.0660555e-07 9.7884571e-06 9.68697e-06 -2.0095244e-05 -389.02085 0 Loop time of 0.731163 on 1 procs for 704 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 = -389.013532948 -389.02085266 -389.02085266 Force two-norm initial, final = 0.743852 1.50359e-07 Force max component initial, final = 0.622444 3.56372e-08 Final line search alpha, max atom move = 1 3.56372e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60941 | 0.60941 | 0.60941 | 0.0 | 83.35 Neigh | 0.039416 | 0.039416 | 0.039416 | 0.0 | 5.39 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.94 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.05999 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 353861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353861 -388.99328 -388.99328 285.53269 303.01422 61.803439 491.78042 -388.99328 0 353900 -388.99876 -388.99876 98.720776 216.27025 -147.21048 227.10256 -388.99876 0 354000 -388.99959 -388.99959 -9.1416978 4.4663219 -19.184987 -12.706428 -388.99959 0 354100 -388.9996 -388.9996 -0.99913876 -0.77091067 -2.2646121 0.03810644 -388.9996 0 354200 -388.9996 -388.9996 -0.27425968 -0.23395929 -0.33585066 -0.25296909 -388.9996 0 354300 -388.9996 -388.9996 -1.1601581 -0.944476 -1.6016566 -0.93434182 -388.9996 0 354400 -388.9996 -388.9996 -0.02499995 -0.055135954 -0.15240726 0.13254337 -388.9996 0 354500 -388.9996 -388.9996 -0.16443011 -0.16160119 -0.15516686 -0.17652228 -388.9996 0 354600 -388.9996 -388.9996 -0.07974147 -0.092224619 -0.080809584 -0.066190207 -388.9996 0 354700 -388.9996 -388.9996 0.0018943209 -0.0010612507 0.0037916993 0.0029525141 -388.9996 0 354800 -388.9996 -388.9996 4.4714361e-06 7.0845999e-06 5.1247454e-06 1.2049631e-06 -388.9996 0 354833 -388.9996 -388.9996 -1.4372062e-08 2.2065951e-06 -3.5663852e-06 1.3166739e-06 -388.9996 0 Loop time of 0.957378 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993282626 -388.999597729 -388.999597729 Force two-norm initial, final = 0.722133 8.42001e-09 Force max component initial, final = 0.594799 4.31771e-09 Final line search alpha, max atom move = 1 4.31771e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81919 | 0.81919 | 0.81919 | 0.0 | 85.57 Neigh | 0.030218 | 0.030218 | 0.030218 | 0.0 | 3.16 Comm | 0.027293 | 0.027293 | 0.027293 | 0.0 | 2.85 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.10 Other | | 0.07954 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 67 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 : 354833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354833 -388.98678 -388.98678 252.36778 286.69452 43.631779 426.77704 -388.98678 0 354900 -388.99088 -388.99088 0.82135941 2.6249305 -0.60078231 0.4399301 -388.99088 0 355000 -388.99118 -388.99118 -0.12951995 -0.30933288 0.53586051 -0.61508747 -388.99118 0 355100 -388.99118 -388.99118 -1.0946803 -1.2587386 -1.4565998 -0.56870235 -388.99118 0 355200 -388.99118 -388.99118 -0.1435345 -0.32412066 -0.34474139 0.23825854 -388.99118 0 355300 -388.99118 -388.99118 -0.011207134 -0.01974721 -0.022478899 0.0086047064 -388.99118 0 355400 -388.99118 -388.99118 -0.047504252 -0.060659591 -0.036161176 -0.045691991 -388.99118 0 355500 -388.99118 -388.99118 -0.013630869 -0.015068718 -0.014193901 -0.011629987 -388.99118 0 355600 -388.99118 -388.99118 -0.00024841228 0.00183938 -0.0035045813 0.00091996447 -388.99118 0 355648 -388.99118 -388.99118 -8.3254213e-06 1.5350124e-05 -2.5287895e-05 -1.5038493e-05 -388.99118 0 Loop time of 0.843264 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986776634 -388.991183796 -388.991183796 Force two-norm initial, final = 0.638877 1.54086e-07 Force max component initial, final = 0.516567 3.89691e-08 Final line search alpha, max atom move = 1 3.89691e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70871 | 0.70871 | 0.70871 | 0.0 | 84.04 Neigh | 0.040103 | 0.040103 | 0.040103 | 0.0 | 4.76 Comm | 0.0242 | 0.0242 | 0.0242 | 0.0 | 2.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.06927 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 355648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355648 -388.98834 -388.98834 198.65984 240.54022 25.498117 329.94119 -388.98834 0 355700 -388.99056 -388.99056 -85.786223 -98.284979 -138.95716 -20.116528 -388.99056 0 355800 -388.99076 -388.99076 0.16639124 -0.79793451 0.15728487 1.1398233 -388.99076 0 355900 -388.99077 -388.99077 -0.097007405 -0.13459294 -0.12126723 -0.035162039 -388.99077 0 356000 -388.99077 -388.99077 -0.063868937 0.08099203 -0.032468608 -0.24013023 -388.99077 0 356100 -388.99077 -388.99077 -0.0043183285 -0.0037693437 -0.0048035958 -0.0043820461 -388.99077 0 356200 -388.99077 -388.99077 -0.00029694852 -0.00033091088 -0.00025899424 -0.00030094043 -388.99077 0 356300 -388.99077 -388.99077 -7.2665911e-06 -8.5935039e-06 -6.762372e-06 -6.4438975e-06 -388.99077 0 356400 -388.99077 -388.99077 -7.1251172e-09 7.1808166e-09 6.7048904e-08 -9.5605072e-08 -388.99077 0 356500 -388.99077 -388.99077 -5.7408005e-09 -7.148291e-09 -9.1036159e-09 -9.7049451e-10 -388.99077 0 356529 -388.99077 -388.99077 -2.2115679e-09 -4.4098896e-09 -1.9247817e-09 -3.0003254e-10 -388.99077 0 Loop time of 0.897026 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988344003 -388.990765197 -388.990765197 Force two-norm initial, final = 0.505077 8.4241e-12 Force max component initial, final = 0.399611 5.34259e-12 Final line search alpha, max atom move = 1 5.34259e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7637 | 0.7637 | 0.7637 | 0.0 | 85.14 Neigh | 0.032641 | 0.032641 | 0.032641 | 0.0 | 3.64 Comm | 0.025413 | 0.025413 | 0.025413 | 0.0 | 2.83 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.09 Other | | 0.07425 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 66 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 : 356529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356529 -388.9927 -388.9927 133.98872 173.87625 9.0573219 219.03257 -388.9927 0 356600 -388.99364 -388.99364 -10.931028 -13.758201 -8.1536888 -10.881195 -388.99364 0 356700 -388.99367 -388.99367 -1.8574944 -3.2217914 -1.3791222 -0.9715695 -388.99367 0 356800 -388.99367 -388.99367 -0.61890011 -0.19527814 -1.455824 -0.20559821 -388.99367 0 356900 -388.99367 -388.99367 0.58348941 0.12901253 1.1068659 0.51458984 -388.99367 0 357000 -388.99367 -388.99367 0.010140401 0.01515892 0.0048456476 0.010416636 -388.99367 0 357100 -388.99367 -388.99367 0.0054844521 0.0022025919 0.0083420034 0.0059087609 -388.99367 0 357200 -388.99367 -388.99367 0.00012839848 0.00024349029 3.4058924e-05 0.00010764622 -388.99367 0 357300 -388.99367 -388.99367 5.2648431e-07 1.2446019e-06 -1.334048e-07 4.682558e-07 -388.99367 0 357400 -388.99367 -388.99367 -3.2202465e-09 -6.1472766e-08 -8.3909218e-09 6.0202948e-08 -388.99367 0 357477 -388.99367 -388.99367 1.9402899e-10 1.213111e-08 2.3217973e-09 -1.387082e-08 -388.99367 0 Loop time of 0.938693 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 = -388.992701566 -388.993674602 -388.993674602 Force two-norm initial, final = 0.344477 2.30006e-11 Force max component initial, final = 0.265407 1.68076e-11 Final line search alpha, max atom move = 1 1.68076e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81131 | 0.81131 | 0.81131 | 0.0 | 86.43 Neigh | 0.021997 | 0.021997 | 0.021997 | 0.0 | 2.34 Comm | 0.025876 | 0.025876 | 0.025876 | 0.0 | 2.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.07846 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 357477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357477 -388.99646 -388.99646 64.736361 95.123629 -5.6656328 104.75109 -388.99646 0 357500 -388.99661 -388.99661 -0.71956643 -0.14420702 -0.56500823 -1.449484 -388.99661 0 357600 -388.99665 -388.99665 1.0482604 0.81785354 -0.080298454 2.4072262 -388.99665 0 357700 -388.99665 -388.99665 0.71026078 0.67978257 -0.26214175 1.7131415 -388.99665 0 357800 -388.99665 -388.99665 0.30945061 0.67920051 0.25050281 -0.0013515034 -388.99665 0 357900 -388.99665 -388.99665 0.00041871928 0.0004156898 -0.00031256674 0.0011530348 -388.99665 0 358000 -388.99665 -388.99665 -8.2547035e-06 1.9300206e-06 -1.1740151e-05 -1.495398e-05 -388.99665 0 358100 -388.99665 -388.99665 -1.5917884e-07 -2.0783994e-07 3.7033269e-07 -6.4002929e-07 -388.99665 0 358200 -388.99665 -388.99665 -3.3158565e-08 -1.0909559e-07 -8.5096737e-09 1.8129566e-08 -388.99665 0 358259 -388.99665 -388.99665 -1.4770985e-08 -3.6694306e-09 -2.6610061e-08 -1.4033462e-08 -388.99665 0 Loop time of 0.753022 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 = -388.996460602 -388.996648944 -388.996648944 Force two-norm initial, final = 0.17351 3.72342e-11 Force max component initial, final = 0.126967 3.22605e-11 Final line search alpha, max atom move = 1 3.22605e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65579 | 0.65579 | 0.65579 | 0.0 | 87.09 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 1.76 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 2.72 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.06261 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 358259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358259 -388.99808 -388.99808 -6.136011 10.483457 -18.997377 -9.894113 -388.99808 0 358300 -388.99809 -388.99809 0.87449124 0.82206996 0.010829854 1.7905739 -388.99809 0 358400 -388.99809 -388.99809 0.34113765 0.18499695 -0.047510388 0.8859264 -388.99809 0 358500 -388.99809 -388.99809 0.08086614 0.10034849 0.17537739 -0.03312746 -388.99809 0 358600 -388.99809 -388.99809 0.14330186 -0.0062698285 0.12368988 0.31248552 -388.99809 0 358700 -388.99809 -388.99809 0.0041216782 0.00368785 0.0044500808 0.0042271037 -388.99809 0 358800 -388.99809 -388.99809 2.2644875e-06 2.2752307e-06 2.3117293e-06 2.2065025e-06 -388.99809 0 358900 -388.99809 -388.99809 -8.3248437e-09 -7.7323246e-09 -1.1330053e-08 -5.912154e-09 -388.99809 0 358949 -388.99809 -388.99809 1.9231138e-09 1.6436833e-09 2.0870323e-09 2.0386258e-09 -388.99809 0 Loop time of 0.676377 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998081897 -388.998094795 -388.998094795 Force two-norm initial, final = 0.0303575 5.64456e-12 Force max component initial, final = 0.0230295 2.53e-12 Final line search alpha, max atom move = 1 2.53e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59674 | 0.59674 | 0.59674 | 0.0 | 88.23 Neigh | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 2.69 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.10 Other | | 0.05983 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358949 -388.9977 -388.9977 -75.479909 -73.809522 -31.713138 -120.91707 -388.9977 0 359000 -388.99808 -388.99808 1.6471754 1.5088696 1.3744116 2.0582451 -388.99808 0 359100 -388.9981 -388.9981 -0.81272096 -1.7446185 1.0597029 -1.7532473 -388.9981 0 359200 -388.9981 -388.9981 -0.62755773 0.21202307 -1.1458663 -0.94882993 -388.9981 0 359300 -388.9981 -388.9981 -0.23470045 -0.41978573 0.11332289 -0.39763852 -388.9981 0 359400 -388.9981 -388.9981 -0.034855121 -0.048101374 -0.018316475 -0.038147515 -388.9981 0 359436 -388.9981 -388.9981 -5.9443308e-05 -0.00029324062 -2.4975221e-05 0.00013988592 -388.9981 0 Loop time of 0.494106 on 1 procs for 487 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 = -388.997703997 -388.998101242 -388.998101242 Force two-norm initial, final = 0.180992 8.82959e-07 Force max component initial, final = 0.146578 3.55423e-07 Final line search alpha, max atom move = 1 3.55423e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41661 | 0.41661 | 0.41661 | 0.0 | 84.31 Neigh | 0.020875 | 0.020875 | 0.020875 | 0.0 | 4.22 Comm | 0.014242 | 0.014242 | 0.014242 | 0.0 | 2.88 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.10 Other | | 0.04176 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 359436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359436 -388.99714 -388.99714 -141.13005 -151.68798 -43.943905 -227.75827 -388.99714 0 359500 -388.99839 -388.99839 -6.0112233 5.0427495 -23.994172 0.91775217 -388.99839 0 359600 -388.99847 -388.99847 -1.5238098 -1.2009129 -0.90216577 -2.4683509 -388.99847 0 359700 -388.99847 -388.99847 0.52212413 0.63981391 0.41368222 0.51287627 -388.99847 0 359800 -388.99847 -388.99847 -0.019250051 -0.053380019 0.11302992 -0.11740006 -388.99847 0 359900 -388.99847 -388.99847 0.00069979562 0.00068185193 0.0011117978 0.00030573712 -388.99847 0 360000 -388.99847 -388.99847 -8.7777901e-06 -9.8670699e-06 -6.514039e-06 -9.9522613e-06 -388.99847 0 360100 -388.99847 -388.99847 -1.1292679e-07 -3.6569182e-07 -7.7631947e-08 1.0454341e-07 -388.99847 0 360200 -388.99847 -388.99847 -3.8538535e-09 -8.2554841e-09 1.4491075e-08 -1.7797151e-08 -388.99847 0 360241 -388.99847 -388.99847 4.2576628e-11 1.7814538e-09 -2.180331e-09 5.2660717e-10 -388.99847 0 Loop time of 0.816437 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997139197 -388.998470842 -388.998470842 Force two-norm initial, final = 0.344201 4.20704e-12 Force max component initial, final = 0.276045 2.64152e-12 Final line search alpha, max atom move = 1 2.64152e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69869 | 0.69869 | 0.69869 | 0.0 | 85.58 Neigh | 0.023836 | 0.023836 | 0.023836 | 0.0 | 2.92 Comm | 0.023183 | 0.023183 | 0.023183 | 0.0 | 2.84 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.06975 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 360241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360241 -388.99982 -388.99982 -202.37471 -219.20002 -56.595755 -331.32835 -388.99982 0 360300 -389.00246 -389.00246 20.43146 3.4028931 36.683905 21.20758 -389.00246 0 360400 -389.00265 -389.00265 -1.6668963 -1.36405 -0.80851499 -2.8281239 -389.00265 0 360500 -389.00265 -389.00265 -0.040204144 -0.045793109 -0.041991601 -0.032827721 -389.00265 0 360600 -389.00265 -389.00265 0.00022641591 -0.00040081766 0.00092191542 0.00015814996 -389.00265 0 360656 -389.00265 -389.00265 -1.9702235e-05 -0.0011232 0.0020147095 -0.00095061622 -389.00265 0 Loop time of 0.421848 on 1 procs for 415 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 = -388.999818038 -389.00265168 -389.00265168 Force two-norm initial, final = 0.498001 3.03847e-06 Force max component initial, final = 0.401442 2.43957e-06 Final line search alpha, max atom move = 1 2.43957e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35175 | 0.35175 | 0.35175 | 0.0 | 83.38 Neigh | 0.022407 | 0.022407 | 0.022407 | 0.0 | 5.31 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 2.95 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.03474 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 360656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360656 -389.01054 -389.01054 -257.55314 -271.93066 -70.588611 -430.14014 -389.01054 0 360700 -389.01487 -389.01487 74.802551 161.32424 -6.3985258 69.481936 -389.01487 0 360800 -389.01528 -389.01528 -8.3646176 -6.4793923 -2.4467942 -16.167666 -389.01528 0 360900 -389.01535 -389.01535 9.5959658 20.093513 -0.79956445 9.4939491 -389.01535 0 361000 -389.01536 -389.01536 -0.021727428 -0.042816327 -0.078678047 0.056312089 -389.01536 0 361100 -389.01536 -389.01536 0.0028271036 -0.051290943 0.046600275 0.013171979 -389.01536 0 361200 -389.01536 -389.01536 2.1079872e-05 2.4317263e-05 1.8040066e-05 2.0882287e-05 -389.01536 0 361300 -389.01536 -389.01536 1.0026344e-07 4.3998291e-07 1.4369814e-07 -2.8289075e-07 -389.01536 0 361400 -389.01536 -389.01536 -4.5053709e-09 -4.6704336e-09 -5.023017e-09 -3.8226621e-09 -389.01536 0 361465 -389.01536 -389.01536 1.3281443e-09 2.8725978e-09 1.1673198e-09 -5.5484626e-11 -389.01536 0 Loop time of 0.8783 on 1 procs for 809 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010538119 -389.015357637 -389.015357637 Force two-norm initial, final = 0.637684 6.03743e-12 Force max component initial, final = 0.520912 3.47715e-12 Final line search alpha, max atom move = 1 3.47715e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69672 | 0.69672 | 0.69672 | 0.0 | 79.33 Neigh | 0.083351 | 0.083351 | 0.083351 | 0.0 | 9.49 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 3.11 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.06994 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 183 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 : 361465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361465 -389.03463 -389.03463 -302.59341 -303.75779 -85.848577 -518.17386 -389.03463 0 361500 -389.0407 -389.0407 2.5130114 43.585633 -20.803744 -15.242855 -389.0407 0 361600 -389.04149 -389.04149 0.49609661 19.574577 5.9262796 -24.012567 -389.04149 0 361700 -389.04152 -389.04152 -0.18124927 -0.077747206 -0.37406499 -0.091935618 -389.04152 0 361800 -389.04152 -389.04152 5.2803961e-05 3.1669971e-05 0.0011640306 -0.0010372887 -389.04152 0 361900 -389.04152 -389.04152 -8.0946099e-08 2.5661655e-07 -1.2858811e-06 7.8642628e-07 -389.04152 0 362000 -389.04152 -389.04152 -2.047378e-07 -2.5131902e-07 -2.516934e-07 -1.1120096e-07 -389.04152 0 362047 -389.04152 -389.04152 -1.3458174e-09 7.8962967e-09 -1.7425999e-09 -1.0191149e-08 -389.04152 0 Loop time of 0.597901 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 = -389.034628929 -389.041521828 -389.041521828 Force two-norm initial, final = 0.753484 3.30799e-11 Force max component initial, final = 0.627122 1.2334e-11 Final line search alpha, max atom move = 1 1.2334e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48379 | 0.48379 | 0.48379 | 0.0 | 80.91 Neigh | 0.047908 | 0.047908 | 0.047908 | 0.0 | 8.01 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 3.04 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.04736 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 362047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362047 -389.07605 -389.07605 -329.68636 -307.94481 -99.383128 -581.73115 -389.07605 0 362100 -389.08341 -389.08341 -109.32056 -25.394028 -160.16675 -142.40089 -389.08341 0 362200 -389.0843 -389.0843 -0.037858977 -0.17805491 -0.1227819 0.18725988 -389.0843 0 362300 -389.0843 -389.0843 0.32631998 0.2758523 0.52544582 0.17766182 -389.0843 0 362400 -389.0843 -389.0843 0.76781845 1.360578 0.57850582 0.36437156 -389.0843 0 362500 -389.0843 -389.0843 0.18578285 0.2492367 0.12692644 0.18118542 -389.0843 0 362600 -389.0843 -389.0843 0.00020656147 -9.506482e-05 0.00040504948 0.00030969975 -389.0843 0 362700 -389.0843 -389.0843 7.7000531e-08 -1.1706916e-08 6.4859228e-08 1.7784928e-07 -389.0843 0 362800 -389.0843 -389.0843 -1.9236426e-09 -7.3702012e-09 -3.2859684e-09 4.8852416e-09 -389.0843 0 362854 -389.0843 -389.0843 3.1768334e-09 3.3307157e-09 2.5596121e-09 3.6401724e-09 -389.0843 0 Loop time of 0.811808 on 1 procs for 807 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 = -389.07605446 -389.084301371 -389.084301371 Force two-norm initial, final = 0.827264 8.23093e-12 Force max component initial, final = 0.703504 4.40235e-12 Final line search alpha, max atom move = 1 4.40235e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68724 | 0.68724 | 0.68724 | 0.0 | 84.66 Neigh | 0.03204 | 0.03204 | 0.03204 | 0.0 | 3.95 Comm | 0.023636 | 0.023636 | 0.023636 | 0.0 | 2.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.06798 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 362854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362854 -389.13474 -389.13474 -332.92157 -283.45613 -107.38087 -607.92772 -389.13474 0 362900 -389.14219 -389.14219 -3.202425 0.097112698 -6.4789699 -3.2254177 -389.14219 0 363000 -389.14299 -389.14299 -2.3814408 1.7777869 -6.6028246 -2.3192847 -389.14299 0 363100 -389.143 -389.143 2.3898896 3.7622895 2.1642007 1.2431785 -389.143 0 363200 -389.143 -389.143 0.82925562 1.2512382 0.50269992 0.73382876 -389.143 0 363300 -389.143 -389.143 0.011304445 0.0060193132 0.019111194 0.008782827 -389.143 0 363400 -389.143 -389.143 0.0020095232 0.0019535148 0.002077132 0.0019979228 -389.143 0 363500 -389.143 -389.143 0.00018274174 -0.00047285935 0.00092480984 9.6274726e-05 -389.143 0 363600 -389.143 -389.143 1.5911568e-07 2.3495947e-07 2.5499024e-07 -1.2602682e-08 -389.143 0 363700 -389.143 -389.143 -2.0445302e-09 -7.4571007e-09 -1.7688774e-09 3.0923876e-09 -389.143 0 363731 -389.143 -389.143 -2.801357e-09 -2.8924433e-09 -3.3633357e-09 -2.1482919e-09 -389.143 0 Loop time of 0.862398 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.134744091 -389.143004518 -389.143004518 Force two-norm initial, final = 0.844824 1.16276e-11 Force max component initial, final = 0.734585 4.06036e-12 Final line search alpha, max atom move = 1 4.06036e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72923 | 0.72923 | 0.72923 | 0.0 | 84.56 Neigh | 0.036386 | 0.036386 | 0.036386 | 0.0 | 4.22 Comm | 0.024811 | 0.024811 | 0.024811 | 0.0 | 2.88 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.11 Other | | 0.07084 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 363731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363731 -389.20564 -389.20564 -313.33429 -238.19952 -107.87972 -593.92363 -389.20564 0 363800 -389.21211 -389.21211 -11.548428 7.7085536 4.8028454 -47.156684 -389.21211 0 363900 -389.21265 -389.21265 -21.103312 2.2968751 -40.554147 -25.052663 -389.21265 0 364000 -389.2127 -389.2127 -0.2699585 -2.6020666 -0.33029251 2.1224836 -389.2127 0 364100 -389.2127 -389.2127 0.039220655 0.040345977 0.095439953 -0.018123967 -389.2127 0 364200 -389.2127 -389.2127 0.071255042 -0.14182341 -0.11350371 0.46909224 -389.2127 0 364300 -389.2127 -389.2127 0.024239658 0.14569941 -0.091236202 0.018255768 -389.2127 0 364400 -389.2127 -389.2127 0.021990525 -0.066069384 0.053249328 0.078791632 -389.2127 0 364500 -389.2127 -389.2127 -0.10637135 -0.048051344 -0.17018862 -0.10087409 -389.2127 0 364600 -389.2127 -389.2127 0.0012844322 0.00090751413 0.001370742 0.0015750405 -389.2127 0 364700 -389.2127 -389.2127 -0.00016981987 -0.00019658802 -0.00017658314 -0.00013628846 -389.2127 0 364751 -389.2127 -389.2127 2.3256699e-05 2.3715687e-05 2.1700504e-05 2.4353904e-05 -389.2127 0 Loop time of 1.06488 on 1 procs for 1020 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 = -389.205639354 -389.212704446 -389.212704446 Force two-norm initial, final = 0.807273 5.04105e-08 Force max component initial, final = 0.717104 2.94087e-08 Final line search alpha, max atom move = 1 2.94087e-08 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86968 | 0.86968 | 0.86968 | 0.0 | 81.67 Neigh | 0.075063 | 0.075063 | 0.075063 | 0.0 | 7.05 Comm | 0.032067 | 0.032067 | 0.032067 | 0.0 | 3.01 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.10 Other | | 0.08685 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 364751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364751 -389.28042 -389.28042 -276.10172 -183.22622 -100.23468 -544.84426 -389.28042 0 364800 -389.28538 -389.28538 68.358338 67.395927 97.667059 40.012028 -389.28538 0 364900 -389.28568 -389.28568 -1.3784602 -1.0977954 -1.5466707 -1.4909145 -389.28568 0 365000 -389.28568 -389.28568 0.13902552 0.60734804 0.1580906 -0.34836209 -389.28568 0 365100 -389.28568 -389.28568 -0.041722734 -0.031996741 -0.058305481 -0.034865981 -389.28568 0 365200 -389.28568 -389.28568 0.00024433237 0.00017449036 9.8806675e-05 0.00045970007 -389.28568 0 365300 -389.28568 -389.28568 6.7996073e-09 5.2314152e-08 5.2416972e-08 -8.4332302e-08 -389.28568 0 365319 -389.28568 -389.28568 1.5789123e-07 5.9922745e-07 -8.676543e-07 7.4210055e-07 -389.28568 0 Loop time of 0.595211 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280417755 -389.28568234 -389.28568234 Force two-norm initial, final = 0.725415 1.65174e-09 Force max component initial, final = 0.657398 1.04625e-09 Final line search alpha, max atom move = 1 1.04625e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48524 | 0.48524 | 0.48524 | 0.0 | 81.52 Neigh | 0.042794 | 0.042794 | 0.042794 | 0.0 | 7.19 Comm | 0.018027 | 0.018027 | 0.018027 | 0.0 | 3.03 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.04848 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 365319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365319 -389.3501 -389.3501 -228.94399 -130.73326 -85.635019 -470.46367 -389.3501 0 365400 -389.35347 -389.35347 3.095282 7.5745146 3.2948339 -1.5835025 -389.35347 0 365500 -389.35354 -389.35354 0.40287763 2.2085385 -0.73928858 -0.26061704 -389.35354 0 365600 -389.35355 -389.35355 1.1043 0.18566711 1.4200518 1.7071811 -389.35355 0 365700 -389.35355 -389.35355 0.28216466 0.30248383 0.30919492 0.23481524 -389.35355 0 365800 -389.35355 -389.35355 -0.016890775 -0.014209068 -0.0071899295 -0.029273328 -389.35355 0 365855 -389.35355 -389.35355 -9.4109051e-05 6.2889416e-05 -0.00018650089 -0.00015871568 -389.35355 0 Loop time of 0.545436 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350101388 -389.353545301 -389.353545301 Force two-norm initial, final = 0.615083 1.37477e-06 Force max component initial, final = 0.567339 2.94475e-07 Final line search alpha, max atom move = 1 2.94475e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44788 | 0.44788 | 0.44788 | 0.0 | 82.11 Neigh | 0.03637 | 0.03637 | 0.03637 | 0.0 | 6.67 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 3.02 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.09 Other | | 0.04411 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 365855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365855 -389.40702 -389.40702 -179.24005 -90.382877 -66.374626 -380.96264 -389.40702 0 365900 -389.40881 -389.40881 33.169533 17.596497 47.989647 33.922456 -389.40881 0 366000 -389.40896 -389.40896 -0.40979575 -1.3364014 -4.5064277 4.6134418 -389.40896 0 366100 -389.40897 -389.40897 -0.12792339 -0.1190889 0.058476562 -0.32315784 -389.40897 0 366200 -389.40897 -389.40897 -0.12977926 -0.14800641 -0.11313952 -0.12819184 -389.40897 0 366300 -389.40897 -389.40897 0.00024003816 -2.9686551e-05 0.00049211315 0.00025768787 -389.40897 0 366400 -389.40897 -389.40897 1.3873936e-08 7.3481858e-09 6.4708456e-08 -3.0434835e-08 -389.40897 0 366500 -389.40897 -389.40897 2.4502957e-08 1.9934799e-08 3.072488e-08 2.2849191e-08 -389.40897 0 366583 -389.40897 -389.40897 7.7914225e-10 3.8782223e-10 -3.0421302e-10 2.2538175e-09 -389.40897 0 Loop time of 0.756431 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 = -389.407023843 -389.408968183 -389.408968183 Force two-norm initial, final = 0.490789 4.19034e-12 Force max component initial, final = 0.459214 2.71719e-12 Final line search alpha, max atom move = 1 2.71719e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63106 | 0.63106 | 0.63106 | 0.0 | 83.43 Neigh | 0.038063 | 0.038063 | 0.038063 | 0.0 | 5.03 Comm | 0.022626 | 0.022626 | 0.022626 | 0.0 | 2.99 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.06381 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 366583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366583 -389.44582 -389.44582 -129.89189 -63.79132 -44.960673 -280.92366 -389.44582 0 366600 -389.44648 -389.44648 12.131382 13.019236 5.2916474 18.083263 -389.44648 0 366700 -389.44669 -389.44669 -1.5003867 4.6301572 -0.3213067 -8.8100104 -389.44669 0 366800 -389.44669 -389.44669 0.37204708 0.28717242 0.3588437 0.47012513 -389.44669 0 366900 -389.44669 -389.44669 0.44026547 0.3699743 0.36723657 0.58358553 -389.44669 0 367000 -389.44669 -389.44669 -0.028445732 0.383451 -0.26578349 -0.2030047 -389.44669 0 367100 -389.44669 -389.44669 -0.00018286283 -0.0011096379 0.0021231787 -0.0015621293 -389.44669 0 367200 -389.44669 -389.44669 -5.4970621e-06 -8.3230067e-06 -4.4503986e-06 -3.7177809e-06 -389.44669 0 367237 -389.44669 -389.44669 3.7849203e-05 -0.00011040781 0.00016426677 5.9688655e-05 -389.44669 0 Loop time of 0.642552 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 = -389.445817279 -389.446689641 -389.446689641 Force two-norm initial, final = 0.358094 2.52622e-07 Force max component initial, final = 0.338521 1.97896e-07 Final line search alpha, max atom move = 1 1.97896e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53806 | 0.53806 | 0.53806 | 0.0 | 83.74 Neigh | 0.032001 | 0.032001 | 0.032001 | 0.0 | 4.98 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 2.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.05297 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 367237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367237 -389.46352 -389.46352 -79.565523 -42.231605 -23.833788 -172.63118 -389.46352 0 367300 -389.46375 -389.46375 9.550689 11.348556 9.9865449 7.3169663 -389.46375 0 367400 -389.46376 -389.46376 0.0022766348 -0.015467953 0.016045158 0.0062526991 -389.46376 0 367497 -389.46376 -389.46376 -0.003189256 -0.0046452144 -0.00059113585 -0.0043314177 -389.46376 0 Loop time of 0.292642 on 1 procs for 260 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 = -389.463523471 -389.463763521 -389.463763521 Force two-norm initial, final = 0.218176 1.01428e-05 Force max component initial, final = 0.207981 5.5955e-06 Final line search alpha, max atom move = 1 5.5955e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23027 | 0.23027 | 0.23027 | 0.0 | 78.69 Neigh | 0.029262 | 0.029262 | 0.029262 | 0.0 | 10.00 Comm | 0.0092556 | 0.0092556 | 0.0092556 | 0.0 | 3.16 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.09 Other | | 0.02355 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 367497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367497 -389.45965 -389.45965 -29.467013 -19.869371 -5.5201318 -63.011538 -389.45965 0 367500 -389.45965 -389.45965 15.162338 11.950319 6.7922798 26.744415 -389.45965 0 367600 -389.45968 -389.45968 0.060122789 0.041489452 0.17694901 -0.038070096 -389.45968 0 367700 -389.45968 -389.45968 -0.015158878 0.061153966 -0.20107893 0.094448326 -389.45968 0 367800 -389.45968 -389.45968 0.0012852267 0.00048343374 0.0013328587 0.0020393878 -389.45968 0 367900 -389.45968 -389.45968 1.5342597e-07 -2.6632278e-05 2.3065857e-05 4.0266996e-06 -389.45968 0 368000 -389.45968 -389.45968 -5.7912325e-08 -6.3781275e-08 -4.7509976e-08 -6.2445725e-08 -389.45968 0 368067 -389.45968 -389.45968 6.8169579e-10 -8.2412922e-10 -2.6908019e-09 5.5600185e-09 -389.45968 0 Loop time of 0.532345 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 = -389.459649505 -389.459675576 -389.459675576 Force two-norm initial, final = 0.0812021 8.61052e-12 Force max component initial, final = 0.0759051 6.69791e-12 Final line search alpha, max atom move = 1 6.69791e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46583 | 0.46583 | 0.46583 | 0.0 | 87.50 Neigh | 0.0057995 | 0.0057995 | 0.0057995 | 0.0 | 1.09 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 2.71 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.10 Other | | 0.04566 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368067 -389.43613 -389.43613 20.757458 8.2788926 9.336288 44.657192 -389.43613 0 368100 -389.43629 -389.43629 8.4996321 4.8799877 6.7448526 13.874056 -389.43629 0 368200 -389.4363 -389.4363 0.056235305 -0.24379824 0.49534001 -0.08283585 -389.4363 0 368300 -389.4363 -389.4363 -0.39190477 -0.48165355 -0.4771916 -0.21686917 -389.4363 0 368400 -389.4363 -389.4363 -0.01422707 -0.097978465 0.068186131 -0.012888876 -389.4363 0 368500 -389.4363 -389.4363 0.0061409232 0.0046722107 0.0065074746 0.0072430843 -389.4363 0 368600 -389.4363 -389.4363 0.0002541228 0.00024462061 0.0002474945 0.0002702533 -389.4363 0 368700 -389.4363 -389.4363 4.7052995e-05 6.6057102e-05 3.7697676e-05 3.7404207e-05 -389.4363 0 368768 -389.4363 -389.4363 -6.4826456e-08 -5.3235016e-08 -1.3896877e-07 -2.2755815e-09 -389.4363 0 Loop time of 0.670637 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 = -389.436133883 -389.43629962 -389.43629962 Force two-norm initial, final = 0.0720718 5.60185e-10 Force max component initial, final = 0.0537929 1.67405e-10 Final line search alpha, max atom move = 1 1.67405e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58647 | 0.58647 | 0.58647 | 0.0 | 87.45 Neigh | 0.0077682 | 0.0077682 | 0.0077682 | 0.0 | 1.16 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.05715 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 368768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368768 -389.39682 -389.39682 70.336037 44.34684 20.49666 146.16461 -389.39682 0 368800 -389.39736 -389.39736 -14.850718 -1.9434227 -27.889034 -14.719697 -389.39736 0 368900 -389.3974 -389.3974 2.4379946 3.1395662 0.79193667 3.382481 -389.3974 0 369000 -389.3974 -389.3974 0.46224881 0.38103941 0.50083885 0.50486816 -389.3974 0 369100 -389.3974 -389.3974 0.0045159174 0.02005444 0.00036301262 -0.0068697009 -389.3974 0 369200 -389.3974 -389.3974 0.00013467808 -3.7008417e-05 0.00014502981 0.00029601285 -389.3974 0 369300 -389.3974 -389.3974 -1.3920533e-08 1.8600945e-06 -6.3857543e-07 -1.2632807e-06 -389.3974 0 369400 -389.3974 -389.3974 1.2550703e-07 1.8702732e-07 1.3327976e-07 5.6214024e-08 -389.3974 0 369445 -389.3974 -389.3974 -2.3404099e-08 -1.9156705e-08 -1.7842174e-08 -3.3213417e-08 -389.3974 0 Loop time of 0.667491 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 = -389.39681816 -389.3973972 -389.3973972 Force two-norm initial, final = 0.200081 5.11788e-11 Force max component initial, final = 0.176073 4.00074e-11 Final line search alpha, max atom move = 1 4.00074e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57804 | 0.57804 | 0.57804 | 0.0 | 86.60 Neigh | 0.014167 | 0.014167 | 0.014167 | 0.0 | 2.12 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 2.77 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.11 Other | | 0.05592 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 369445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369445 -389.35074 -389.35074 147.82951 58.969777 79.214616 305.30413 -389.35074 0 369500 -389.35193 -389.35193 -8.0413697 -7.8197233 -11.294545 -5.0098406 -389.35193 0 369600 -389.35199 -389.35199 0.04084123 -0.66771031 0.71284143 0.077392572 -389.35199 0 369700 -389.35199 -389.35199 -0.091554214 -0.12950484 0.058259031 -0.20341684 -389.35199 0 369800 -389.35199 -389.35199 0.084405605 0.089299974 0.080299739 0.083617101 -389.35199 0 369900 -389.35199 -389.35199 -0.00060674125 -0.0026045783 0.002083616 -0.0012992615 -389.35199 0 370000 -389.35199 -389.35199 -2.8776633e-07 -7.1376402e-06 6.9624185e-06 -6.8807727e-07 -389.35199 0 370100 -389.35199 -389.35199 -1.17968e-06 -2.2291526e-06 2.05581e-08 -1.3304455e-06 -389.35199 0 370140 -389.35199 -389.35199 -1.4998925e-07 -1.6076884e-07 -1.2965451e-07 -1.5954441e-07 -389.35199 0 Loop time of 0.689362 on 1 procs for 695 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350742429 -389.351986237 -389.351986237 Force two-norm initial, final = 0.396441 3.16979e-10 Force max component initial, final = 0.367823 1.93758e-10 Final line search alpha, max atom move = 1 1.93758e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58067 | 0.58067 | 0.58067 | 0.0 | 84.23 Neigh | 0.032015 | 0.032015 | 0.032015 | 0.0 | 4.64 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 2.86 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.09 Other | | 0.05614 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 370140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370140 -389.29679 -389.29679 131.83362 100.32741 30.678085 264.49536 -389.29679 0 370200 -389.29835 -389.29835 -1.431281 -3.4316596 -0.051016753 -0.81116655 -389.29835 0 370300 -389.29838 -389.29838 0.29486442 0.70448708 0.0055545332 0.17455164 -389.29838 0 370400 -389.29838 -389.29838 0.92757259 0.69324341 0.77890701 1.3105674 -389.29838 0 370500 -389.29838 -389.29838 0.082179816 -0.03428777 0.064759403 0.21606782 -389.29838 0 370600 -389.29838 -389.29838 -0.00050035126 0.0018137658 -0.0032142179 -0.0001006017 -389.29838 0 370700 -389.29838 -389.29838 -0.0020528815 -0.002380051 -0.0018185578 -0.0019600357 -389.29838 0 370800 -389.29838 -389.29838 -4.777923e-06 2.8962138e-05 -2.079541e-06 -4.1216366e-05 -389.29838 0 370900 -389.29838 -389.29838 2.0741645e-08 -1.5543231e-07 3.731369e-07 -1.5547965e-07 -389.29838 0 370974 -389.29838 -389.29838 -4.732632e-08 -3.6108886e-08 -3.9847501e-08 -6.6022572e-08 -389.29838 0 Loop time of 0.824429 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296788524 -389.29838034 -389.29838034 Force two-norm initial, final = 0.360845 1.03019e-10 Force max component initial, final = 0.318739 7.95555e-11 Final line search alpha, max atom move = 1 7.95555e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71716 | 0.71716 | 0.71716 | 0.0 | 86.99 Neigh | 0.013623 | 0.013623 | 0.013623 | 0.0 | 1.65 Comm | 0.022652 | 0.022652 | 0.022652 | 0.0 | 2.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.07004 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 370974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370974 -389.2401 -389.2401 169.05497 139.97157 33.076423 334.11691 -389.2401 0 371000 -389.24202 -389.24202 -39.932007 -21.397627 -25.946175 -72.452218 -389.24202 0 371100 -389.2424 -389.2424 0.81148251 -1.3776674 1.305029 2.5070859 -389.2424 0 371200 -389.2424 -389.2424 0.094895253 0.45446957 -0.23787195 0.068088138 -389.2424 0 371300 -389.2424 -389.2424 0.0032378259 0.040292114 -0.056777618 0.026198982 -389.2424 0 371400 -389.2424 -389.2424 -0.013560865 -0.013837309 -0.0098726328 -0.016972652 -389.2424 0 371500 -389.2424 -389.2424 -0.0029967027 -0.0027664643 -0.0043655163 -0.0018581276 -389.2424 0 371554 -389.2424 -389.2424 -0.0023163134 -0.0026688897 -0.0020521134 -0.002227937 -389.2424 0 Loop time of 0.5853 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 = -389.240103043 -389.24239944 -389.24239944 Force two-norm initial, final = 0.456191 5.28074e-06 Force max component initial, final = 0.402742 3.21799e-06 Final line search alpha, max atom move = 1 3.21799e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48767 | 0.48767 | 0.48767 | 0.0 | 83.32 Neigh | 0.031814 | 0.031814 | 0.031814 | 0.0 | 5.44 Comm | 0.01706 | 0.01706 | 0.01706 | 0.0 | 2.91 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.04807 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 371554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371554 -389.18705 -389.18705 195.14474 172.67022 32.178113 380.58589 -389.18705 0 371600 -389.18961 -389.18961 75.194035 134.15968 53.591094 37.83133 -389.18961 0 371700 -389.18985 -389.18985 -0.51692118 0.969479 -4.8204952 2.3002526 -389.18985 0 371800 -389.18986 -389.18986 -0.2338061 -0.19003198 -0.36898522 -0.14240109 -389.18986 0 371900 -389.18986 -389.18986 -0.11999678 0.042563733 -0.24707927 -0.15547481 -389.18986 0 372000 -389.18986 -389.18986 -0.035770582 -0.014484132 -0.029323068 -0.063504545 -389.18986 0 372100 -389.18986 -389.18986 -0.16290375 -0.23935713 0.017154262 -0.26650837 -389.18986 0 372200 -389.18986 -389.18986 -0.011149048 -0.020421784 0.023247708 -0.036273067 -389.18986 0 372300 -389.18986 -389.18986 -0.00058184227 -0.035733839 0.054649402 -0.020661089 -389.18986 0 372397 -389.18986 -389.18986 0.0014918726 -0.0011449537 0.016108372 -0.010487801 -389.18986 0 Loop time of 0.848095 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187045465 -389.189855721 -389.189855721 Force two-norm initial, final = 0.52182 2.37378e-05 Force max component initial, final = 0.458913 1.94358e-05 Final line search alpha, max atom move = 1 1.94358e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71197 | 0.71197 | 0.71197 | 0.0 | 83.95 Neigh | 0.040836 | 0.040836 | 0.040836 | 0.0 | 4.82 Comm | 0.024464 | 0.024464 | 0.024464 | 0.0 | 2.88 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.09 Other | | 0.06986 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 372397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372397 -389.1424 -389.1424 206.6801 192.50194 29.027502 398.51088 -389.1424 0 372400 -389.14256 -389.14256 185.24148 178.95171 176.93755 199.83519 -389.14256 0 372500 -389.14532 -389.14532 3.4131717 -0.9693881 1.6682694 9.540634 -389.14532 0 372600 -389.14533 -389.14533 2.5903609 3.5349424 1.7608967 2.4752435 -389.14533 0 372700 -389.14533 -389.14533 0.0074186216 -0.052308792 0.042575988 0.031988669 -389.14533 0 372800 -389.14533 -389.14533 -0.0012002634 -0.0025233467 -0.0013470135 0.00026956996 -389.14533 0 372900 -389.14533 -389.14533 -1.3663289e-05 -5.9998253e-05 -0.00012802427 0.00014703265 -389.14533 0 373000 -389.14533 -389.14533 -1.0259041e-05 -3.5572067e-05 1.0265356e-05 -5.4704128e-06 -389.14533 0 373100 -389.14533 -389.14533 -2.0366584e-08 9.4480758e-07 -2.3059906e-07 -7.7530827e-07 -389.14533 0 373200 -389.14533 -389.14533 2.059547e-08 8.5526705e-08 4.9219558e-09 -2.8662251e-08 -389.14533 0 373300 -389.14533 -389.14533 1.9156256e-09 2.7246176e-09 1.1056406e-09 1.9166186e-09 -389.14533 0 373317 -389.14533 -389.14533 -2.0003219e-09 -1.7543435e-09 1.9319664e-09 -6.1785887e-09 -389.14533 0 Loop time of 0.897956 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 = -389.142395768 -389.145334659 -389.145334659 Force two-norm initial, final = 0.549072 9.89259e-12 Force max component initial, final = 0.480727 7.45247e-12 Final line search alpha, max atom move = 1 7.45247e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7647 | 0.7647 | 0.7647 | 0.0 | 85.16 Neigh | 0.031515 | 0.031515 | 0.031515 | 0.0 | 3.51 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 2.84 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.10 Other | | 0.0751 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 373317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373317 -389.10892 -389.10892 200.89286 193.70269 24.792856 384.18305 -389.10892 0 373400 -389.11145 -389.11145 -5.7473378 -5.7623274 -5.4278612 -6.0518248 -389.11145 0 373500 -389.11147 -389.11147 -2.693352 -4.5623981 -1.791906 -1.7257519 -389.11147 0 373600 -389.11148 -389.11148 -3.1942167 -4.9361786 -2.6686052 -1.9778664 -389.11148 0 373700 -389.11149 -389.11149 -12.892324 -11.684435 -15.992653 -10.999885 -389.11149 0 373800 -389.11149 -389.11149 0.045338704 0.083703751 0.026431911 0.025880448 -389.11149 0 373900 -389.11149 -389.11149 -0.018775853 -0.028323055 -0.0077857571 -0.020218745 -389.11149 0 373985 -389.11149 -389.11149 0.00031698945 0.00067062729 0.00040770959 -0.00012736854 -389.11149 0 Loop time of 0.690668 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108918279 -389.111492002 -389.111492002 Force two-norm initial, final = 0.53107 2.26185e-06 Force max component initial, final = 0.463657 8.09598e-07 Final line search alpha, max atom move = 1 8.09598e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57629 | 0.57629 | 0.57629 | 0.0 | 83.44 Neigh | 0.037127 | 0.037127 | 0.037127 | 0.0 | 5.38 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 2.90 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.05646 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 373985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373985 -389.0871 -389.0871 176.42161 171.97822 20.385158 336.90143 -389.0871 0 374000 -389.08824 -389.08824 -38.655533 -59.02353 -45.279167 -11.663903 -389.08824 0 374100 -389.08889 -389.08889 2.0725521 2.8751584 3.2626971 0.079800791 -389.08889 0 374200 -389.08889 -389.08889 0.79102122 -0.031960987 0.99201979 1.4130048 -389.08889 0 374300 -389.08889 -389.08889 0.72837943 1.3018471 0.99045056 -0.10715936 -389.08889 0 374400 -389.08889 -389.08889 -1.0305764 -0.87682295 -1.1023919 -1.1125144 -389.08889 0 374500 -389.08889 -389.08889 0.0026761481 -0.0065406415 -0.011999686 0.026568772 -389.08889 0 374600 -389.08889 -389.08889 0.00050620944 0.00045113989 0.00051716332 0.00055032511 -389.08889 0 374700 -389.08889 -389.08889 3.2674572e-06 6.9291361e-07 7.0808572e-06 2.0286008e-06 -389.08889 0 374800 -389.08889 -389.08889 9.7015403e-09 4.9679348e-09 4.6796306e-09 1.9457055e-08 -389.08889 0 374850 -389.08889 -389.08889 4.2054566e-10 -7.1276933e-11 1.3449785e-09 -1.2064631e-11 -389.08889 0 Loop time of 0.8896 on 1 procs for 865 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 = -389.087097988 -389.08889442 -389.08889442 Force two-norm initial, final = 0.464846 6.69552e-12 Force max component initial, final = 0.406782 1.62498e-12 Final line search alpha, max atom move = 1 1.62498e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74821 | 0.74821 | 0.74821 | 0.0 | 84.11 Neigh | 0.041076 | 0.041076 | 0.041076 | 0.0 | 4.62 Comm | 0.025447 | 0.025447 | 0.025447 | 0.0 | 2.86 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.07386 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 374850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374850 -389.07567 -389.07567 135.35122 127.45743 16.322955 262.27326 -389.07567 0 374900 -389.07651 -389.07651 -26.461309 -43.289847 -9.3107368 -26.783342 -389.07651 0 375000 -389.07658 -389.07658 -1.009804 -0.99228166 -1.3462279 -0.69090252 -389.07658 0 375100 -389.07658 -389.07658 -1.9447564 -2.5822118 -2.5092414 -0.74281595 -389.07658 0 375200 -389.07658 -389.07658 -0.48365919 -0.56606575 -0.37877264 -0.50613917 -389.07658 0 375300 -389.07658 -389.07658 -0.021849065 -0.073378619 0.064939167 -0.057107743 -389.07658 0 375400 -389.07658 -389.07658 -1.7135954e-05 -1.7495473e-05 -0.00050702039 0.000473108 -389.07658 0 375500 -389.07658 -389.07658 -9.6008057e-06 -8.5416575e-06 -1.1761833e-05 -8.4989262e-06 -389.07658 0 375600 -389.07658 -389.07658 5.3013008e-07 8.2115076e-07 7.345313e-07 3.4708178e-08 -389.07658 0 375697 -389.07658 -389.07658 -8.3567819e-09 -4.9041279e-09 -9.7178661e-09 -1.0448352e-08 -389.07658 0 Loop time of 0.835917 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075669054 -389.076579454 -389.076579454 Force two-norm initial, final = 0.356778 2.26429e-11 Force max component initial, final = 0.316802 1.26199e-11 Final line search alpha, max atom move = 1 1.26199e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71541 | 0.71541 | 0.71541 | 0.0 | 85.58 Neigh | 0.026783 | 0.026783 | 0.026783 | 0.0 | 3.20 Comm | 0.02353 | 0.02353 | 0.02353 | 0.0 | 2.81 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.06921 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 375697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375697 -389.07287 -389.07287 84.051725 66.55424 12.979849 172.62109 -389.07287 0 375700 -389.07289 -389.07289 15.841889 16.195834 16.330227 14.999605 -389.07289 0 375800 -389.07313 -389.07313 1.6888771 0.036942707 1.3235109 3.7061777 -389.07313 0 375900 -389.07313 -389.07313 0.26563742 0.24168992 0.31310894 0.24211341 -389.07313 0 376000 -389.07313 -389.07313 0.0066786011 -0.0063740334 0.012264233 0.014145604 -389.07313 0 376100 -389.07313 -389.07313 0.00016811665 0.00017605517 0.00016303106 0.00016526372 -389.07313 0 376200 -389.07313 -389.07313 1.2101121e-07 1.1815773e-07 2.2317892e-07 2.1696986e-08 -389.07313 0 376278 -389.07313 -389.07313 8.6822208e-10 -1.1248349e-09 -3.4918619e-10 4.0786873e-09 -389.07313 0 Loop time of 0.60259 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072868284 -389.073131922 -389.073131922 Force two-norm initial, final = 0.225263 9.52505e-12 Force max component initial, final = 0.208574 4.92791e-12 Final line search alpha, max atom move = 1 4.92791e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51192 | 0.51192 | 0.51192 | 0.0 | 84.95 Neigh | 0.02313 | 0.02313 | 0.02313 | 0.0 | 3.84 Comm | 0.017073 | 0.017073 | 0.017073 | 0.0 | 2.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.09 Other | | 0.04978 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 376278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376278 -389.07748 -389.07748 28.312962 -2.019983 10.776822 76.182045 -389.07748 0 376300 -389.07752 -389.07752 8.6841538 6.9766923 6.6248541 12.450915 -389.07752 0 376400 -389.07752 -389.07752 0.75526741 0.024893186 1.0103273 1.2305817 -389.07752 0 376500 -389.07753 -389.07753 1.0250093 1.1692568 1.295103 0.61066817 -389.07753 0 376600 -389.07753 -389.07753 0.75317776 0.57139672 1.1237814 0.56435518 -389.07753 0 376700 -389.07753 -389.07753 -0.0093796339 -0.03612656 -0.036420603 0.044408262 -389.07753 0 376800 -389.07753 -389.07753 0.00032824006 0.00050503639 7.4586225e-05 0.00040509758 -389.07753 0 376865 -389.07753 -389.07753 8.5354688e-06 -1.0279004e-05 9.3033779e-06 2.6582032e-05 -389.07753 0 Loop time of 0.585506 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077483097 -389.077526245 -389.077526245 Force two-norm initial, final = 0.0952807 5.39859e-08 Force max component initial, final = 0.0920647 3.21224e-08 Final line search alpha, max atom move = 1 3.21224e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50785 | 0.50785 | 0.50785 | 0.0 | 86.74 Neigh | 0.01132 | 0.01132 | 0.01132 | 0.0 | 1.93 Comm | 0.016204 | 0.016204 | 0.016204 | 0.0 | 2.77 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.04946 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376865 -389.0892 -389.0892 -25.676189 -67.679702 10.652224 -20.00109 -389.0892 0 376900 -389.08946 -389.08946 -2.6133545 -2.6117933 -2.6545562 -2.5737142 -389.08946 0 377000 -389.08947 -389.08947 -3.0688737 -2.7984869 -3.2323862 -3.1757481 -389.08947 0 377100 -389.08947 -389.08947 0.00027469876 -0.00040838718 0.00010608287 0.0011264006 -389.08947 0 377200 -389.08947 -389.08947 0.00057042332 -0.0010795151 -0.00053718933 0.0033279744 -389.08947 0 377300 -389.08947 -389.08947 -2.5277288e-06 -6.2618515e-06 -6.8665996e-06 5.5452646e-06 -389.08947 0 377400 -389.08947 -389.08947 -8.6523806e-08 -7.6640607e-08 -8.9847636e-08 -9.3083176e-08 -389.08947 0 Loop time of 0.534328 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 = -389.089199591 -389.089465602 -389.089465602 Force two-norm initial, final = 0.0990759 1.82266e-10 Force max component initial, final = 0.0817926 1.12489e-10 Final line search alpha, max atom move = 1 1.12489e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46428 | 0.46428 | 0.46428 | 0.0 | 86.89 Neigh | 0.010059 | 0.010059 | 0.010059 | 0.0 | 1.88 Comm | 0.014554 | 0.014554 | 0.014554 | 0.0 | 2.72 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.09 Other | | 0.04483 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 377400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377400 -389.10842 -389.10842 -74.959086 -124.78275 10.966197 -111.0607 -389.10842 0 377500 -389.10923 -389.10923 -2.5598105 -9.9304524 -0.097481399 2.3485023 -389.10923 0 377600 -389.10923 -389.10923 -0.36415435 -0.4862721 -0.63247351 0.026282557 -389.10923 0 377700 -389.10923 -389.10923 -0.022582122 -0.037176396 -0.022621878 -0.0079480909 -389.10923 0 377800 -389.10923 -389.10923 -0.0010400163 0.0014467532 0.00096445663 -0.0055312587 -389.10923 0 377900 -389.10923 -389.10923 -3.1733765e-07 -2.6131984e-06 1.6639623e-07 1.4947892e-06 -389.10923 0 378000 -389.10923 -389.10923 5.2628164e-09 1.9829916e-08 1.1493241e-09 -5.190791e-09 -389.10923 0 378071 -389.10923 -389.10923 -1.1682447e-08 -1.6341018e-08 -1.0901232e-08 -7.8050912e-09 -389.10923 0 Loop time of 0.66626 on 1 procs for 671 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108418605 -389.109232451 -389.109232451 Force two-norm initial, final = 0.216122 3.43085e-11 Force max component initial, final = 0.150789 1.97458e-11 Final line search alpha, max atom move = 1 1.97458e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57434 | 0.57434 | 0.57434 | 0.0 | 86.20 Neigh | 0.017472 | 0.017472 | 0.017472 | 0.0 | 2.62 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 2.76 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.09 Other | | 0.05531 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378071 -389.13569 -389.13569 -116.449 -168.02034 10.301357 -191.62801 -389.13569 0 378100 -389.13703 -389.13703 29.116729 29.607572 -14.239385 71.982001 -389.13703 0 378200 -389.13717 -389.13717 -2.5539809 -0.68599064 -2.1420202 -4.8339318 -389.13717 0 378300 -389.13717 -389.13717 -0.81358223 -0.20094567 -1.0864263 -1.1533747 -389.13717 0 378400 -389.13717 -389.13717 -0.90977147 -0.79951421 -0.40520293 -1.5245973 -389.13717 0 378500 -389.13718 -389.13718 -0.15458921 -0.021150581 -0.080668227 -0.36194882 -389.13718 0 378600 -389.13718 -389.13718 -0.047232079 -0.075275018 -0.0090312343 -0.057389986 -389.13718 0 378700 -389.13718 -389.13718 -0.015928982 -0.0092718923 -0.0088665367 -0.029648516 -389.13718 0 378800 -389.13718 -389.13718 -0.00090711932 -0.00090792372 -0.00092997637 -0.00088345788 -389.13718 0 378900 -389.13718 -389.13718 -3.6261891e-09 6.4163097e-07 -6.4638133e-07 -6.1282117e-09 -389.13718 0 378972 -389.13718 -389.13718 8.2349525e-09 9.322667e-09 1.3254198e-08 2.1279925e-09 -389.13718 0 Loop time of 0.904231 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135692583 -389.137175207 -389.137175207 Force two-norm initial, final = 0.323577 2.45586e-11 Force max component initial, final = 0.231519 1.60059e-11 Final line search alpha, max atom move = 1 1.60059e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77601 | 0.77601 | 0.77601 | 0.0 | 85.82 Neigh | 0.025468 | 0.025468 | 0.025468 | 0.0 | 2.82 Comm | 0.0255 | 0.0255 | 0.0255 | 0.0 | 2.82 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.10 Other | | 0.07616 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 378972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378972 -389.171 -389.171 -146.10299 -191.67745 8.0230577 -254.65459 -389.171 0 379000 -389.17281 -389.17281 -4.2471023 4.9397512 -13.015324 -4.6657341 -389.17281 0 379100 -389.17303 -389.17303 -2.1084585 -3.4092257 -1.2169359 -1.699214 -389.17303 0 379200 -389.17303 -389.17303 1.1049522 0.5543386 0.91930856 1.8412094 -389.17303 0 379300 -389.17303 -389.17303 -0.00091705127 -0.057027043 -0.038486219 0.092762109 -389.17303 0 379400 -389.17303 -389.17303 -0.013332541 -0.020119407 0.0020267425 -0.021904959 -389.17303 0 379500 -389.17303 -389.17303 -1.6202376e-05 0.00023728024 -0.0012369101 0.00095102275 -389.17303 0 379600 -389.17303 -389.17303 -8.568658e-05 -8.2693307e-05 -8.4565534e-05 -8.9800899e-05 -389.17303 0 379700 -389.17303 -389.17303 -5.8765968e-06 -4.7619553e-06 -4.7426854e-06 -8.1251496e-06 -389.17303 0 379800 -389.17303 -389.17303 -6.5305697e-08 -7.8434559e-08 -6.3342488e-08 -5.4140045e-08 -389.17303 0 379877 -389.17303 -389.17303 1.0851461e-09 2.6812685e-10 3.0217294e-09 -3.441785e-11 -389.17303 0 Loop time of 0.914365 on 1 procs for 905 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171003828 -389.173033147 -389.173033147 Force two-norm initial, final = 0.40171 3.77888e-12 Force max component initial, final = 0.307577 3.64777e-12 Final line search alpha, max atom move = 1 3.64777e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79305 | 0.79305 | 0.79305 | 0.0 | 86.73 Neigh | 0.017789 | 0.017789 | 0.017789 | 0.0 | 1.95 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 2.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.09 Other | | 0.07742 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 379877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379877 -389.21307 -389.21307 -161.84528 -193.96057 4.3870617 -295.96234 -389.21307 0 379900 -389.21505 -389.21505 -140.79767 -138.94527 -73.012204 -210.43555 -389.21505 0 380000 -389.21533 -389.21533 -0.50117012 -0.37617246 -0.80612208 -0.32121581 -389.21533 0 380100 -389.21534 -389.21534 -0.56899467 -0.78781041 -0.51748533 -0.40168827 -389.21534 0 380200 -389.21534 -389.21534 -0.59829606 -0.73738849 -0.59778575 -0.45971393 -389.21534 0 380300 -389.21534 -389.21534 0.036468655 -0.22988703 0.20707505 0.13221794 -389.21534 0 380400 -389.21534 -389.21534 4.7248451e-05 0.00013411951 1.7294664e-05 -9.6688185e-06 -389.21534 0 380500 -389.21534 -389.21534 2.3475607e-05 2.6619138e-05 1.7741495e-05 2.6066188e-05 -389.21534 0 380600 -389.21534 -389.21534 5.3267632e-08 7.4261042e-08 4.3947056e-08 4.1594799e-08 -389.21534 0 380700 -389.21534 -389.21534 1.4282678e-09 1.867022e-09 2.1413609e-10 2.2036453e-09 -389.21534 0 380710 -389.21534 -389.21534 3.4268008e-09 9.1311741e-10 4.6263784e-10 8.9046471e-09 -389.21534 0 Loop time of 0.828083 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21306704 -389.215339574 -389.215339574 Force two-norm initial, final = 0.444168 1.19417e-11 Force max component initial, final = 0.357349 1.07518e-11 Final line search alpha, max atom move = 1 1.07518e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70843 | 0.70843 | 0.70843 | 0.0 | 85.55 Neigh | 0.027365 | 0.027365 | 0.027365 | 0.0 | 3.30 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 2.79 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.09 Other | | 0.06825 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 380710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380710 -389.25898 -389.25898 -162.87019 -176.76613 0.92007323 -312.7645 -389.25898 0 380800 -389.26108 -389.26108 -1.4080515 -10.200315 2.7092991 3.2668615 -389.26108 0 380900 -389.26112 -389.26112 -1.8440782 -3.5570365 -0.72559556 -1.2496027 -389.26112 0 381000 -389.26112 -389.26112 -2.3710843 -1.5544671 -0.86995076 -4.6888351 -389.26112 0 381100 -389.26113 -389.26113 0.026672094 0.14949851 -0.17784446 0.10836222 -389.26113 0 381200 -389.26113 -389.26113 -0.015183578 -0.018371496 -0.0077233924 -0.019455845 -389.26113 0 381300 -389.26113 -389.26113 -0.021967345 -0.035868956 0.0071209867 -0.037154066 -389.26113 0 381400 -389.26113 -389.26113 -0.016900199 -0.019363776 -0.012932798 -0.018404024 -389.26113 0 381500 -389.26113 -389.26113 -2.2188388e-07 1.9740603e-06 2.4216279e-06 -5.0613399e-06 -389.26113 0 381600 -389.26113 -389.26113 -9.3086752e-08 -3.1724489e-07 1.1946266e-07 -8.1478033e-08 -389.26113 0 381631 -389.26113 -389.26113 -7.0371562e-09 -1.888338e-08 -1.3569088e-08 1.1341e-08 -389.26113 0 Loop time of 0.956025 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258980247 -389.261128999 -389.261128999 Force two-norm initial, final = 0.449524 3.4616e-11 Force max component initial, final = 0.377503 2.27872e-11 Final line search alpha, max atom move = 1 2.27872e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81573 | 0.81573 | 0.81573 | 0.0 | 85.33 Neigh | 0.03239 | 0.03239 | 0.03239 | 0.0 | 3.39 Comm | 0.026961 | 0.026961 | 0.026961 | 0.0 | 2.82 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.09 Other | | 0.07985 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 381631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381631 -389.30436 -389.30436 -149.8131 -145.38442 -0.236404 -303.81849 -389.30436 0 381700 -389.30605 -389.30605 -11.298697 -9.2382874 -15.446209 -9.2115943 -389.30605 0 381800 -389.30608 -389.30608 -0.69343721 1.9208686 -3.4815511 -0.51962915 -389.30608 0 381900 -389.30608 -389.30608 -0.24490002 0.15177954 -0.5452922 -0.34118739 -389.30608 0 382000 -389.30608 -389.30608 0.083387152 0.25781292 -0.053368019 0.045716557 -389.30608 0 382100 -389.30608 -389.30608 0.0051709961 0.0047041599 0.0048291673 0.0059796612 -389.30608 0 382200 -389.30608 -389.30608 1.122142e-05 -1.2150638e-05 1.6195935e-05 2.9618964e-05 -389.30608 0 382300 -389.30608 -389.30608 5.5106904e-06 5.2255685e-06 5.4204628e-06 5.8860401e-06 -389.30608 0 382400 -389.30608 -389.30608 -1.9355771e-08 -1.938812e-07 -4.5318677e-08 1.8113257e-07 -389.30608 0 382410 -389.30608 -389.30608 -6.748317e-08 -7.4108744e-08 -6.3905924e-08 -6.443484e-08 -389.30608 0 Loop time of 0.783562 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304359177 -389.306081146 -389.306081146 Force two-norm initial, final = 0.419961 1.52763e-10 Force max component initial, final = 0.366582 8.93979e-11 Final line search alpha, max atom move = 1 8.93979e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66448 | 0.66448 | 0.66448 | 0.0 | 84.80 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 4.05 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 2.84 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.10 Other | | 0.06418 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 382410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382410 -389.34396 -389.34396 -126.27303 -108.34754 1.5371312 -272.00868 -389.34396 0 382500 -389.3451 -389.3451 -20.821727 -31.473249 -15.953172 -15.038759 -389.3451 0 382600 -389.34511 -389.34511 -0.570893 -0.59406252 -0.48104256 -0.63757392 -389.34511 0 382700 -389.34511 -389.34511 -0.072243283 -0.095246881 -0.073169115 -0.048313853 -389.34511 0 382800 -389.34511 -389.34511 0.00011907883 0.00062934475 -0.0072619087 0.0069898004 -389.34511 0 382900 -389.34511 -389.34511 0.0011034397 0.0014679721 0.00065098786 0.0011913591 -389.34511 0 383000 -389.34511 -389.34511 -1.1444844e-06 -5.5731136e-07 -1.7131382e-07 -2.704828e-06 -389.34511 0 383100 -389.34511 -389.34511 1.6971889e-08 2.0370441e-07 -1.120006e-07 -4.0788143e-08 -389.34511 0 383159 -389.34511 -389.34511 1.4487919e-08 1.1214661e-08 9.9896981e-09 2.2259398e-08 -389.34511 0 Loop time of 0.739265 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343957771 -389.34510666 -389.34510666 Force two-norm initial, final = 0.363178 3.34071e-11 Force max component initial, final = 0.328104 2.68524e-11 Final line search alpha, max atom move = 1 2.68524e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63279 | 0.63279 | 0.63279 | 0.0 | 85.60 Neigh | 0.024967 | 0.024967 | 0.024967 | 0.0 | 3.38 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 2.80 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.09 Other | | 0.05997 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 383159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383159 -389.37254 -389.37254 -96.658685 -74.581559 6.1126729 -221.50717 -389.37254 0 383200 -389.37309 -389.37309 8.7427051 9.8765282 9.084418 7.267169 -389.37309 0 383300 -389.37314 -389.37314 -0.49215918 -0.30794215 -0.81882594 -0.34970944 -389.37314 0 383400 -389.37314 -389.37314 -0.24604688 0.0032683138 -0.31104797 -0.43036099 -389.37314 0 383500 -389.37314 -389.37314 -0.14243435 -0.25471054 -0.094156455 -0.078436064 -389.37314 0 383600 -389.37314 -389.37314 -0.20267746 -0.18589423 -0.11764996 -0.30448821 -389.37314 0 383700 -389.37314 -389.37314 0.0076574549 0.015265833 0.025256596 -0.017550065 -389.37314 0 383800 -389.37314 -389.37314 0.11168385 0.12658834 0.14965079 0.058812418 -389.37314 0 383900 -389.37314 -389.37314 0.013276723 0.014391934 0.012195037 0.013243198 -389.37314 0 384000 -389.37314 -389.37314 0.00014387536 0.00013504891 0.0002447211 5.1856069e-05 -389.37314 0 384100 -389.37314 -389.37314 5.0853272e-08 9.2844952e-08 -1.8508493e-07 2.4479979e-07 -389.37314 0 384155 -389.37314 -389.37314 -3.4389225e-08 -1.8448322e-08 -4.4199803e-08 -4.051955e-08 -389.37314 0 Loop time of 1.0062 on 1 procs for 996 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372541299 -389.373136802 -389.373136802 Force two-norm initial, final = 0.287602 7.90695e-11 Force max component initial, final = 0.267124 5.32882e-11 Final line search alpha, max atom move = 1 5.32882e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87022 | 0.87022 | 0.87022 | 0.0 | 86.49 Neigh | 0.022932 | 0.022932 | 0.022932 | 0.0 | 2.28 Comm | 0.0277 | 0.0277 | 0.0277 | 0.0 | 2.75 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.08419 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 384155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384155 -389.38575 -389.38575 -62.83528 -46.327367 13.778639 -155.95711 -389.38575 0 384200 -389.38592 -389.38592 -0.69467848 2.4846336 -5.5311035 0.96243455 -389.38592 0 384300 -389.38594 -389.38594 -2.3582969 -3.0565197 -1.2349118 -2.7834592 -389.38594 0 384400 -389.38594 -389.38594 -1.5542721 -2.1857532 -0.78918029 -1.6878828 -389.38594 0 384500 -389.38594 -389.38594 -1.4174112 -2.1681491 -1.1232429 -0.96084157 -389.38594 0 384600 -389.38594 -389.38594 -0.31671174 -0.44619453 -0.29480466 -0.20913602 -389.38594 0 384700 -389.38594 -389.38594 3.9840074e-05 -0.00050917506 -0.0036168701 0.0042455653 -389.38594 0 384800 -389.38594 -389.38594 7.0020699e-05 8.3197182e-05 9.0532196e-05 3.6332718e-05 -389.38594 0 384900 -389.38594 -389.38594 -8.7461473e-09 -1.419932e-08 -8.1528635e-09 -3.8862581e-09 -389.38594 0 384981 -389.38594 -389.38594 -6.2481599e-09 -6.9828659e-09 -1.286822e-08 1.1066067e-09 -389.38594 0 Loop time of 0.83558 on 1 procs for 826 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 = -389.385747041 -389.385941092 -389.385941092 Force two-norm initial, final = 0.198473 3.03796e-11 Force max component initial, final = 0.188042 1.55127e-11 Final line search alpha, max atom move = 1 1.55127e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72305 | 0.72305 | 0.72305 | 0.0 | 86.53 Neigh | 0.018516 | 0.018516 | 0.018516 | 0.0 | 2.22 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 2.75 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.09 Other | | 0.07005 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384981 -389.38079 -389.38079 -24.979955 -23.019617 25.117795 -77.038042 -389.38079 0 385000 -389.38082 -389.38082 -2.8998246 -0.022243749 -7.4021107 -1.2751193 -389.38082 0 385100 -389.38083 -389.38083 -0.12562257 0.10493563 -0.060978683 -0.42082467 -389.38083 0 385200 -389.38083 -389.38083 -0.20024529 -0.17396098 0.036755685 -0.46353058 -389.38083 0 385300 -389.38083 -389.38083 -0.13351145 0.18621126 -0.45011613 -0.13662949 -389.38083 0 385400 -389.38083 -389.38083 -0.00016981758 0.0012010559 -0.0085494567 0.006838948 -389.38083 0 385476 -389.38083 -389.38083 0.0080198531 0.0071154762 0.0082649774 0.0086791058 -389.38083 0 Loop time of 0.489708 on 1 procs for 495 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 = -389.380787004 -389.380832086 -389.380832086 Force two-norm initial, final = 0.103479 1.68624e-05 Force max component initial, final = 0.0928766 1.04641e-05 Final line search alpha, max atom move = 1 1.04641e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42255 | 0.42255 | 0.42255 | 0.0 | 86.29 Neigh | 0.011714 | 0.011714 | 0.011714 | 0.0 | 2.39 Comm | 0.013781 | 0.013781 | 0.013781 | 0.0 | 2.81 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.0411 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 385476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385476 -389.35678 -389.35678 18.770069 2.1471272 38.873843 15.289238 -389.35678 0 385500 -389.35701 -389.35701 3.2656483 4.0737534 -0.71656919 6.4397608 -389.35701 0 385600 -389.35702 -389.35702 0.0025090633 0.0089730668 -0.0009278401 -0.00051803678 -389.35702 0 385700 -389.35702 -389.35702 0.004627858 0.0063709734 0.0049473877 0.002565213 -389.35702 0 385800 -389.35702 -389.35702 0.00053420824 0.0011741737 -0.0044252792 0.0048537302 -389.35702 0 385900 -389.35702 -389.35702 -3.0390847e-06 1.0277207e-05 -1.5529758e-05 -3.8647025e-06 -389.35702 0 386000 -389.35702 -389.35702 -1.9601557e-09 3.8891942e-09 -1.0583807e-08 8.1414525e-10 -389.35702 0 386073 -389.35702 -389.35702 9.6178979e-09 8.697001e-09 2.172219e-08 -1.5654975e-09 -389.35702 0 Loop time of 0.582774 on 1 procs for 597 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 = -389.356784789 -389.357018274 -389.357018274 Force two-norm initial, final = 0.0747308 2.85372e-11 Force max component initial, final = 0.0468643 2.61867e-11 Final line search alpha, max atom move = 1 2.61867e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51367 | 0.51367 | 0.51367 | 0.0 | 88.14 Neigh | 0.003202 | 0.003202 | 0.003202 | 0.0 | 0.55 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.66 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.10 Other | | 0.04962 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 386073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386073 -389.31507 -389.31507 68.856708 36.769083 53.1771 116.62394 -389.31507 0 386100 -389.31583 -389.31583 18.299763 11.732508 45.434173 -2.2673909 -389.31583 0 386200 -389.31589 -389.31589 -1.8220936 -1.041026 -2.9733519 -1.451903 -389.31589 0 386300 -389.31589 -389.31589 -1.445525 -0.60573289 -1.0812407 -2.6496015 -389.31589 0 386400 -389.31589 -389.31589 -0.98950367 -1.7181906 -0.15175101 -1.0985694 -389.31589 0 386500 -389.3159 -389.3159 0.36263635 0.52488361 0.27405621 0.28896922 -389.3159 0 386600 -389.3159 -389.3159 0.00066932799 -0.0081543837 0.0040919664 0.0060704012 -389.3159 0 386641 -389.3159 -389.3159 -0.00079154523 -0.00061009651 -0.00074229786 -0.0010222413 -389.3159 0 Loop time of 0.576012 on 1 procs for 568 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 = -389.31506727 -389.315895995 -389.315895995 Force two-norm initial, final = 0.185621 3.06325e-06 Force max component initial, final = 0.140602 1.23241e-06 Final line search alpha, max atom move = 1 1.23241e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49466 | 0.49466 | 0.49466 | 0.0 | 85.88 Neigh | 0.017614 | 0.017614 | 0.017614 | 0.0 | 3.06 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 2.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.09 Other | | 0.04719 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 386641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386641 -389.25945 -389.25945 121.47324 78.963938 65.658061 219.79773 -389.25945 0 386700 -389.26124 -389.26124 -13.775332 36.977271 -69.503485 -8.7997812 -389.26124 0 386800 -389.26129 -389.26129 5.1278602 4.9634398 7.3982675 3.0218732 -389.26129 0 386900 -389.26129 -389.26129 0.53232035 1.3414775 0.01618514 0.23929847 -389.26129 0 387000 -389.2613 -389.2613 3.3950615 3.4304938 3.9260867 2.8286039 -389.2613 0 387100 -389.2613 -389.2613 0.048339177 0.017179582 0.19625667 -0.068418719 -389.2613 0 387200 -389.2613 -389.2613 0.0010106854 0.015201426 -0.037352736 0.025183366 -389.2613 0 387300 -389.2613 -389.2613 -0.023946271 -0.025475867 -0.020032598 -0.026330348 -389.2613 0 387400 -389.2613 -389.2613 6.0091931e-05 -0.0017239706 0.0010936808 0.00081056566 -389.2613 0 387500 -389.2613 -389.2613 2.0799189e-07 -3.2592633e-06 4.5390485e-06 -6.5580951e-07 -389.2613 0 387600 -389.2613 -389.2613 -7.6789698e-08 -9.028718e-08 -7.9485244e-08 -6.059667e-08 -389.2613 0 387700 -389.2613 -389.2613 -1.1000539e-08 -9.7036444e-09 -1.100242e-08 -1.2295553e-08 -389.2613 0 387726 -389.2613 -389.2613 -1.3516251e-08 -1.4471649e-08 -1.4587496e-08 -1.1489609e-08 -389.2613 0 Loop time of 1.07402 on 1 procs for 1085 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259453852 -389.261295817 -389.261295817 Force two-norm initial, final = 0.319229 2.93422e-11 Force max component initial, final = 0.265028 1.75934e-11 Final line search alpha, max atom move = 1 1.75934e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93347 | 0.93347 | 0.93347 | 0.0 | 86.91 Neigh | 0.019738 | 0.019738 | 0.019738 | 0.0 | 1.84 Comm | 0.029031 | 0.029031 | 0.029031 | 0.0 | 2.70 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.10 Other | | 0.09055 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 387726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387726 -389.19602 -389.19602 172.22515 125.71706 74.050547 316.90784 -389.19602 0 387800 -389.19917 -389.19917 -29.027171 -29.501278 -20.379111 -37.201126 -389.19917 0 387900 -389.19921 -389.19921 0.15732274 -0.20490768 0.17562355 0.50125235 -389.19921 0 388000 -389.19921 -389.19921 0.37696059 0.76793581 0.51926362 -0.15631767 -389.19921 0 388100 -389.19921 -389.19921 -0.11464275 0.054245515 -0.45088386 0.05271008 -389.19921 0 388200 -389.19921 -389.19921 -0.0056820076 0.0053623453 -0.014140473 -0.0082678955 -389.19921 0 388300 -389.19921 -389.19921 -0.00013797735 -0.00048608803 2.7201717e-08 7.2128785e-05 -389.19921 0 388400 -389.19921 -389.19921 -5.0949892e-08 -3.0578431e-07 9.7656445e-08 5.5278187e-08 -389.19921 0 388500 -389.19921 -389.19921 2.9117883e-08 3.1072688e-08 2.7481263e-08 2.8799697e-08 -389.19921 0 388594 -389.19921 -389.19921 5.1805226e-09 2.589459e-09 9.6617434e-09 3.2903654e-09 -389.19921 0 Loop time of 0.871287 on 1 procs for 868 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19602303 -389.199214828 -389.199214828 Force two-norm initial, final = 0.449077 1.2909e-11 Force max component initial, final = 0.382222 1.16576e-11 Final line search alpha, max atom move = 1 1.16576e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73375 | 0.73375 | 0.73375 | 0.0 | 84.21 Neigh | 0.041568 | 0.041568 | 0.041568 | 0.0 | 4.77 Comm | 0.024705 | 0.024705 | 0.024705 | 0.0 | 2.84 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.07031 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 86 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 : 388594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388594 -389.13232 -389.13232 217.78272 176.28941 77.097428 399.96132 -389.13232 0 388600 -389.13507 -389.13507 11.401508 20.73264 -22.295982 35.767866 -389.13507 0 388700 -389.1369 -389.1369 -15.099816 -20.259145 33.036764 -58.077067 -389.1369 0 388800 -389.13699 -389.13699 1.1508263 -0.13000114 2.4136175 1.1688624 -389.13699 0 388900 -389.13699 -389.13699 0.52292319 0.84510353 1.0587176 -0.33505155 -389.13699 0 389000 -389.13699 -389.13699 0.82828368 1.3510461 0.41571648 0.71808843 -389.13699 0 389100 -389.13699 -389.13699 0.09476424 0.017070448 -0.065532599 0.33275487 -389.13699 0 389200 -389.13699 -389.13699 0.05166465 0.039919496 0.051264269 0.063810184 -389.13699 0 389299 -389.13699 -389.13699 -0.011777673 -0.012822668 -0.011263981 -0.011246372 -389.13699 0 Loop time of 0.742801 on 1 procs for 705 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132315288 -389.136991743 -389.136991743 Force two-norm initial, final = 0.564026 2.80009e-05 Force max component initial, final = 0.482581 1.54796e-05 Final line search alpha, max atom move = 1 1.54796e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61701 | 0.61701 | 0.61701 | 0.0 | 83.07 Neigh | 0.043316 | 0.043316 | 0.043316 | 0.0 | 5.83 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 2.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.09 Other | | 0.06015 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 93 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 : 389299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389299 -389.07597 -389.07597 253.77273 226.86052 74.314266 460.14341 -389.07597 0 389300 -389.07608 -389.07608 -107.96031 -127.00197 -220.70656 23.827611 -389.07608 0 389400 -389.08186 -389.08186 -6.6059764 -5.9575061 -12.631397 -1.2290262 -389.08186 0 389500 -389.08191 -389.08191 -3.8311174 -2.7355973 -3.9829573 -4.7747976 -389.08191 0 389600 -389.08191 -389.08191 0.78442998 1.2211679 0.39954775 0.73257429 -389.08191 0 389700 -389.08191 -389.08191 0.27305671 0.45878892 0.20277558 0.15760562 -389.08191 0 389800 -389.08191 -389.08191 0.045367134 0.10565799 -0.080197764 0.11064117 -389.08191 0 389900 -389.08191 -389.08191 0.0021538675 0.0051728145 -0.0016592815 0.0029480696 -389.08191 0 390000 -389.08191 -389.08191 0.0024868721 0.0001552129 0.0034293756 0.0038760279 -389.08191 0 390100 -389.08191 -389.08191 -3.171208e-06 -3.2113811e-06 -3.1029023e-06 -3.1993404e-06 -389.08191 0 390200 -389.08191 -389.08191 -7.8523848e-09 1.0105196e-08 -2.3390832e-08 -1.0271519e-08 -389.08191 0 390276 -389.08191 -389.08191 -9.853956e-09 -1.1325331e-08 -7.0790534e-09 -1.1157484e-08 -389.08191 0 Loop time of 0.985605 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075974438 -389.081906735 -389.081906735 Force two-norm initial, final = 0.652752 2.69267e-11 Force max component initial, final = 0.555486 1.36799e-11 Final line search alpha, max atom move = 1 1.36799e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.846 | 0.846 | 0.846 | 0.0 | 85.84 Neigh | 0.028829 | 0.028829 | 0.028829 | 0.0 | 2.92 Comm | 0.027611 | 0.027611 | 0.027611 | 0.0 | 2.80 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.10 Other | | 0.08198 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 390276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390276 -389.03299 -389.03299 273.65232 267.18831 65.849212 487.91943 -389.03299 0 390300 -389.0385 -389.0385 -59.175104 -143.50294 -24.149307 -9.8730658 -389.0385 0 390400 -389.03944 -389.03944 3.1002223 6.9533697 3.0728677 -0.72557069 -389.03944 0 390500 -389.03944 -389.03944 -0.42997587 -1.1431956 -0.23718052 0.090448526 -389.03944 0 390600 -389.03944 -389.03944 -0.48601964 -1.0170771 -0.11197621 -0.32900562 -389.03944 0 390700 -389.03944 -389.03944 0.33687409 0.40037688 0.32217693 0.28806846 -389.03944 0 390800 -389.03944 -389.03944 -0.017684878 -0.019641378 -0.016547057 -0.016866198 -389.03944 0 390900 -389.03944 -389.03944 -0.0001432563 -0.00012199305 -0.00016164636 -0.00014612949 -389.03944 0 391000 -389.03944 -389.03944 1.2915447e-07 1.0772715e-07 1.4842698e-07 1.313093e-07 -389.03944 0 391100 -389.03944 -389.03944 3.7273548e-09 2.6614424e-09 2.2778983e-09 6.2427236e-09 -389.03944 0 391139 -389.03944 -389.03944 -7.2275405e-09 -9.8485851e-09 -9.4038989e-11 -1.1739998e-08 -389.03944 0 Loop time of 0.878487 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032985042 -389.039442095 -389.039442095 Force two-norm initial, final = 0.700419 2.30825e-11 Force max component initial, final = 0.589398 1.41809e-11 Final line search alpha, max atom move = 1 1.41809e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75006 | 0.75006 | 0.75006 | 0.0 | 85.38 Neigh | 0.029133 | 0.029133 | 0.029133 | 0.0 | 3.32 Comm | 0.024778 | 0.024778 | 0.024778 | 0.0 | 2.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.10 Other | | 0.07351 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 59 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 : 391139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391139 -389.00588 -389.00588 271.60789 286.11398 52.992406 475.71729 -389.00588 0 391200 -389.01141 -389.01141 -33.492531 2.6257788 -31.956653 -71.146718 -389.01141 0 391300 -389.01174 -389.01174 1.2183913 1.3984431 2.5584691 -0.30173826 -389.01174 0 391400 -389.01175 -389.01175 2.2888748 4.0321602 0.051890677 2.7825737 -389.01175 0 391500 -389.01175 -389.01175 11.644011 4.3197531 18.806185 11.806094 -389.01175 0 391600 -389.01176 -389.01176 0.29975477 0.56363024 -0.022383909 0.35801797 -389.01176 0 391700 -389.01176 -389.01176 0.016870037 0.019789239 -0.0020742717 0.032895142 -389.01176 0 391800 -389.01176 -389.01176 0.22859306 0.10655395 0.38965222 0.18957301 -389.01176 0 391900 -389.01176 -389.01176 0.00058027769 -0.000539279 0.00055299566 0.0017271164 -389.01176 0 392000 -389.01176 -389.01176 4.1690206e-05 2.423915e-05 0.00039675325 -0.00029592178 -389.01176 0 392100 -389.01176 -389.01176 1.3520893e-06 2.7557033e-05 -5.9890675e-05 3.6389909e-05 -389.01176 0 392200 -389.01176 -389.01176 7.6561691e-08 1.0641146e-06 -7.6454769e-07 -6.9881801e-08 -389.01176 0 392283 -389.01176 -389.01176 -2.396818e-08 -2.1664534e-08 -2.7494759e-08 -2.2745245e-08 -389.01176 0 Loop time of 1.13015 on 1 procs for 1144 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005878944 -389.011757483 -389.011757483 Force two-norm initial, final = 0.693453 5.8696e-11 Force max component initial, final = 0.575075 3.32693e-11 Final line search alpha, max atom move = 1 3.32693e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95293 | 0.95293 | 0.95293 | 0.0 | 84.32 Neigh | 0.050694 | 0.050694 | 0.050694 | 0.0 | 4.49 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 2.88 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.09 Other | | 0.09277 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 392283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392283 -388.993 -388.993 245.41102 275.96872 37.939094 422.32526 -388.993 0 392300 -388.99625 -388.99625 143.72256 271.63254 75.913634 83.621493 -388.99625 0 392400 -388.99733 -388.99733 -3.1382803 9.1501342 -2.835631 -15.729344 -388.99733 0 392500 -388.99734 -388.99734 -2.9794965 -3.6201514 -2.2705772 -3.047761 -388.99734 0 392600 -388.99734 -388.99734 -1.3912946 -1.965138 -0.73563588 -1.4731101 -388.99734 0 392700 -388.99735 -388.99735 0.40868282 -1.0426564 1.1455948 1.1231101 -388.99735 0 392800 -388.99735 -388.99735 0.17625138 0.38866206 0.29772457 -0.1576325 -388.99735 0 392900 -388.99735 -388.99735 0.043743837 0.11021688 -0.021741444 0.042756075 -388.99735 0 393000 -388.99735 -388.99735 0.0060094296 -0.028757561 -0.0020453722 0.048831222 -388.99735 0 393100 -388.99735 -388.99735 2.0786067e-07 -1.8023007e-05 -1.5601707e-05 3.4248296e-05 -388.99735 0 393200 -388.99735 -388.99735 -1.3015812e-06 -1.8442845e-06 2.0286144e-07 -2.2633205e-06 -388.99735 0 393300 -388.99735 -388.99735 -1.4842441e-08 -1.6823626e-08 -1.4449934e-08 -1.3253764e-08 -388.99735 0 393308 -388.99735 -388.99735 5.0203701e-09 7.5632791e-09 3.8599165e-09 3.6379145e-09 -388.99735 0 Loop time of 1.06706 on 1 procs for 1025 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99300136 -388.997347288 -388.997347288 Force two-norm initial, final = 0.626469 1.4175e-11 Force max component initial, final = 0.510902 9.15352e-12 Final line search alpha, max atom move = 1 9.15352e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90351 | 0.90351 | 0.90351 | 0.0 | 84.67 Neigh | 0.043062 | 0.043062 | 0.043062 | 0.0 | 4.04 Comm | 0.030243 | 0.030243 | 0.030243 | 0.0 | 2.83 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.09 Other | | 0.08903 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 96 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 : 393308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393308 -388.98978 -388.98978 197.61214 235.66227 22.658982 334.51518 -388.98978 0 393400 -388.99225 -388.99225 -1.5186762 -0.51934434 -0.86923654 -3.1674477 -388.99225 0 393500 -388.9923 -388.9923 0.36842724 0.43721386 1.6880826 -1.0200147 -388.9923 0 393600 -388.9923 -388.9923 -0.049776344 0.19399711 -0.11915231 -0.22417382 -388.9923 0 393700 -388.9923 -388.9923 0.016747674 -0.0021356634 0.022479789 0.029898895 -388.9923 0 393800 -388.9923 -388.9923 0.0027474208 -0.0014547857 0.0085655942 0.0011314538 -388.9923 0 393900 -388.9923 -388.9923 0.00013064695 0.00015877492 5.5009554e-05 0.00017815638 -388.9923 0 394000 -388.9923 -388.9923 4.9049101e-06 9.4260941e-06 -3.6182732e-06 8.9069095e-06 -388.9923 0 394100 -388.9923 -388.9923 1.9230333e-09 8.403752e-09 -2.3782938e-08 2.1148286e-08 -388.9923 0 394193 -388.9923 -388.9923 1.2543904e-10 -1.2627886e-09 -1.7250816e-08 1.8889921e-08 -388.9923 0 Loop time of 0.89787 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989784645 -388.992298181 -388.992298181 Force two-norm initial, final = 0.505812 3.11399e-11 Force max component initial, final = 0.404933 2.2866e-11 Final line search alpha, max atom move = 1 2.2866e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76554 | 0.76554 | 0.76554 | 0.0 | 85.26 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 3.53 Comm | 0.025193 | 0.025193 | 0.025193 | 0.0 | 2.81 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07435 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 67 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 : 394193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394193 -388.99125 -388.99125 136.57134 172.68856 8.7345775 228.2909 -388.99125 0 394200 -388.99178 -388.99178 4.1341483 16.940962 -21.111238 16.57272 -388.99178 0 394300 -388.9923 -388.9923 8.4838016 10.239585 8.4940344 6.7177851 -388.9923 0 394400 -388.9923 -388.9923 -0.51906519 -0.33049016 -1.1375496 -0.089155781 -388.9923 0 394500 -388.9923 -388.9923 -1.3394285 -1.6740282 -1.8740841 -0.47017319 -388.9923 0 394600 -388.9923 -388.9923 -0.059533263 -0.031503805 0.14900962 -0.29610561 -388.9923 0 394665 -388.9923 -388.9923 0.061127425 0.064848014 0.059282146 0.059252115 -388.9923 0 Loop time of 0.476303 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 = -388.991249938 -388.992303053 -388.992303053 Force two-norm initial, final = 0.35233 0.000148066 Force max component initial, final = 0.276482 7.85511e-05 Final line search alpha, max atom move = 1 7.85511e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40326 | 0.40326 | 0.40326 | 0.0 | 84.66 Neigh | 0.019863 | 0.019863 | 0.019863 | 0.0 | 4.17 Comm | 0.013431 | 0.013431 | 0.013431 | 0.0 | 2.82 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.09 Other | | 0.03921 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 394665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394665 -388.99393 -388.99393 69.63384 96.047366 -3.5744582 116.42861 -388.99393 0 394700 -388.99411 -388.99411 -0.026667555 1.4892238 -3.2651485 1.6959221 -388.99411 0 394800 -388.99415 -388.99415 -0.028399041 -0.088888401 0.18054807 -0.17685679 -388.99415 0 394900 -388.99415 -388.99415 -0.72775623 -0.84912671 -0.41449699 -0.919645 -388.99415 0 395000 -388.99415 -388.99415 -0.032181574 -0.072533375 0.11550844 -0.13951979 -388.99415 0 395100 -388.99415 -388.99415 -0.0077948984 0.006067577 0.016227055 -0.045679327 -388.99415 0 395148 -388.99415 -388.99415 -0.00013373875 8.9346836e-05 9.1058561e-05 -0.00058162164 -388.99415 0 Loop time of 0.474481 on 1 procs for 483 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993934813 -388.99415276 -388.99415276 Force two-norm initial, final = 0.184739 2.58874e-06 Force max component initial, final = 0.141051 7.04621e-07 Final line search alpha, max atom move = 1 7.04621e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40549 | 0.40549 | 0.40549 | 0.0 | 85.46 Neigh | 0.016642 | 0.016642 | 0.016642 | 0.0 | 3.51 Comm | 0.013225 | 0.013225 | 0.013225 | 0.0 | 2.79 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.09 Other | | 0.03859 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 41 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 : 395148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395148 -388.99622 -388.99622 -0.11867522 11.953364 -14.832676 2.5232868 -388.99622 0 395200 -388.99623 -388.99623 0.23344175 0.054147857 0.014468829 0.63170856 -388.99623 0 395300 -388.99623 -388.99623 0.085411433 0.24385622 0.084541775 -0.072163696 -388.99623 0 395400 -388.99623 -388.99623 0.0031439293 0.0028779818 0.0059311163 0.00062268996 -388.99623 0 395435 -388.99623 -388.99623 -0.01285676 -0.0076896278 -0.0086754068 -0.022205245 -388.99623 0 Loop time of 0.277646 on 1 procs for 287 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 = -388.996215623 -388.996227219 -388.996227219 Force two-norm initial, final = 0.0253963 3.48123e-05 Force max component initial, final = 0.0179722 2.69051e-05 Final line search alpha, max atom move = 1 2.69051e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24387 | 0.24387 | 0.24387 | 0.0 | 87.83 Neigh | 0.0023379 | 0.0023379 | 0.0023379 | 0.0 | 0.84 Comm | 0.0074909 | 0.0074909 | 0.0074909 | 0.0 | 2.70 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.09 Other | | 0.02363 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 395435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395435 -388.99816 -388.99816 -69.21407 -72.695794 -25.249355 -109.69706 -388.99816 0 395500 -388.99855 -388.99855 26.805768 55.050459 -2.1991215 27.565966 -388.99855 0 395600 -388.99856 -388.99856 0.628175 -0.074567848 1.0981436 0.86094923 -388.99856 0 395700 -388.99856 -388.99856 1.0815243 1.4378012 0.34888298 1.4578888 -388.99856 0 395800 -388.99856 -388.99856 0.45611939 -1.4761467 1.8458645 0.99864037 -388.99856 0 395900 -388.99856 -388.99856 0.035645573 0.034661608 0.00033518962 0.071939921 -388.99856 0 396000 -388.99856 -388.99856 0.034025171 0.026961799 0.0056666546 0.06944706 -388.99856 0 396100 -388.99856 -388.99856 0.00089813661 0.00076212438 0.00076219886 0.0011700866 -388.99856 0 396200 -388.99856 -388.99856 5.8525022e-07 2.2019676e-07 -3.905104e-07 1.9260643e-06 -388.99856 0 396300 -388.99856 -388.99856 1.6007356e-08 -4.4206006e-08 1.2150727e-07 -2.9279193e-08 -388.99856 0 396361 -388.99856 -388.99856 2.5314819e-08 -1.8097555e-09 4.1661601e-08 3.6092611e-08 -388.99856 0 Loop time of 0.927373 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 = -388.998162363 -388.998562949 -388.998562949 Force two-norm initial, final = 0.16814 6.8146e-11 Force max component initial, final = 0.132914 5.04687e-11 Final line search alpha, max atom move = 1 5.04687e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80553 | 0.80553 | 0.80553 | 0.0 | 86.86 Neigh | 0.015846 | 0.015846 | 0.015846 | 0.0 | 1.71 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 2.75 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.09 Other | | 0.07945 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 31 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 : 396361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396361 -389.00153 -389.00153 -133.75541 -149.77508 -34.877621 -216.61353 -389.00153 0 396400 -389.00278 -389.00278 10.869163 21.899613 -2.0797902 12.787667 -389.00278 0 396500 -389.00287 -389.00287 2.6123446 0.12108155 6.005621 1.7103314 -389.00287 0 396600 -389.00288 -389.00288 -1.2817448 -0.1184232 -3.2437567 -0.48305464 -389.00288 0 396700 -389.00288 -389.00288 -0.17837669 -0.61735468 -0.093018436 0.17524304 -389.00288 0 396800 -389.00288 -389.00288 0.10380199 0.460504 0.074080735 -0.22317876 -389.00288 0 396900 -389.00288 -389.00288 0.00036827942 0.0028582192 0.00069612902 -0.00244951 -389.00288 0 397000 -389.00288 -389.00288 4.8866357e-05 4.4893748e-05 4.9696227e-05 5.2009096e-05 -389.00288 0 397100 -389.00288 -389.00288 1.6925127e-08 1.9526569e-06 -1.9879162e-06 8.6034662e-08 -389.00288 0 397200 -389.00288 -389.00288 -8.7109506e-09 3.0090042e-08 -6.425056e-08 8.0276661e-09 -389.00288 0 397300 -389.00288 -389.00288 -2.6906426e-09 -2.9744478e-09 -2.3870581e-09 -2.710422e-09 -389.00288 0 397344 -389.00288 -389.00288 2.0375967e-09 1.9918683e-09 1.1026455e-09 3.0182763e-09 -389.00288 0 Loop time of 0.978225 on 1 procs for 983 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001531016 -389.002876032 -389.002876032 Force two-norm initial, final = 0.33087 4.87755e-12 Force max component initial, final = 0.262414 3.6564e-12 Final line search alpha, max atom move = 1 3.6564e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83863 | 0.83863 | 0.83863 | 0.0 | 85.73 Neigh | 0.029198 | 0.029198 | 0.029198 | 0.0 | 2.98 Comm | 0.027308 | 0.027308 | 0.027308 | 0.0 | 2.79 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.09 Other | | 0.082 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 397344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397344 -389.00958 -389.00958 -192.66112 -215.05125 -44.874379 -318.05774 -389.00958 0 397400 -389.01215 -389.01215 8.4350656 9.4755711 9.7093643 6.1202613 -389.01215 0 397500 -389.01236 -389.01236 0.52326009 0.15031359 1.83929 -0.41982332 -389.01236 0 397600 -389.01236 -389.01236 0.75062189 -0.029561643 0.63171048 1.6497168 -389.01236 0 397700 -389.01236 -389.01236 1.0767728 1.0499547 1.1077564 1.0726072 -389.01236 0 397800 -389.01237 -389.01237 -0.047456662 -0.079259635 -0.0042488816 -0.05886147 -389.01237 0 397900 -389.01237 -389.01237 -0.016619072 -0.0097730725 -0.029791453 -0.01029269 -389.01237 0 398000 -389.01237 -389.01237 -0.021165071 -0.0051505268 -0.036670499 -0.021674186 -389.01237 0 398100 -389.01237 -389.01237 -0.0013048478 -0.0019761065 0.00061754874 -0.0025559857 -389.01237 0 398200 -389.01237 -389.01237 -0.0001316405 -0.0001121243 -0.00017158125 -0.00011121595 -389.01237 0 398300 -389.01237 -389.01237 -3.8490214e-07 -2.7491207e-06 -7.6950922e-07 2.3639235e-06 -389.01237 0 398400 -389.01237 -389.01237 1.1312748e-10 -2.2152123e-09 1.2663484e-09 1.2882463e-09 -389.01237 0 398500 -389.01237 -389.01237 -2.2440408e-09 -2.4598959e-09 3.0818424e-09 -7.3540691e-09 -389.01237 0 398557 -389.01237 -389.01237 -5.4017107e-09 -5.385431e-09 -6.7341651e-09 -4.0855361e-09 -389.01237 0 Loop time of 1.20004 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00957561 -389.012365121 -389.012365121 Force two-norm initial, final = 0.480674 1.34019e-11 Force max component initial, final = 0.385181 8.15037e-12 Final line search alpha, max atom move = 1 8.15037e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 86.59 Neigh | 0.022111 | 0.022111 | 0.022111 | 0.0 | 1.84 Comm | 0.033706 | 0.033706 | 0.033706 | 0.0 | 2.81 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.10 Other | | 0.1037 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 398557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398557 -389.02656 -389.02656 -243.71817 -263.64163 -56.102672 -411.41022 -389.02656 0 398600 -389.03055 -389.03055 52.49162 93.989647 10.777627 52.707586 -389.03055 0 398700 -389.03107 -389.03107 0.34549412 -14.911676 -5.8457639 21.793923 -389.03107 0 398800 -389.0311 -389.0311 0.43751442 1.0897506 1.5970745 -1.3742818 -389.0311 0 398900 -389.0311 -389.0311 0.24284964 0.20615535 -0.021426568 0.54382014 -389.0311 0 399000 -389.0311 -389.0311 0.00074719146 0.0017340079 -0.001194539 0.0017021055 -389.0311 0 399100 -389.0311 -389.0311 -3.7300494e-05 -5.2152371e-05 -9.0529583e-05 3.0780473e-05 -389.0311 0 399200 -389.0311 -389.0311 -1.9444243e-07 -1.2906886e-07 1.9464416e-07 -6.4890259e-07 -389.0311 0 399300 -389.0311 -389.0311 8.9882303e-08 1.5947126e-07 6.4605928e-08 4.5569717e-08 -389.0311 0 399400 -389.0311 -389.0311 -1.2486867e-08 -8.0339902e-09 -1.1639056e-08 -1.7787555e-08 -389.0311 0 399426 -389.0311 -389.0311 -1.4402656e-09 -1.2144122e-09 -4.394218e-10 -2.6669629e-09 -389.0311 0 Loop time of 0.865992 on 1 procs for 869 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02655745 -389.03110488 -389.03110488 Force two-norm initial, final = 0.611455 4.90416e-12 Force max component initial, final = 0.497998 3.22824e-12 Final line search alpha, max atom move = 1 3.22824e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73898 | 0.73898 | 0.73898 | 0.0 | 85.33 Neigh | 0.029466 | 0.029466 | 0.029466 | 0.0 | 3.40 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 2.87 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.10 Other | | 0.07168 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 65 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 : 399426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399426 -389.05666 -389.05666 -282.79494 -289.71756 -68.459796 -490.20746 -389.05666 0 399500 -389.06265 -389.06265 -97.647611 -88.960382 -131.93496 -72.047496 -389.06265 0 399600 -389.06284 -389.06284 0.31809458 0.71449166 0.41668289 -0.17689082 -389.06284 0 399700 -389.06284 -389.06284 0.9784564 0.5750938 0.57007918 1.7901962 -389.06284 0 399800 -389.06284 -389.06284 0.55426522 -0.11278833 0.64543599 1.130148 -389.06284 0 399900 -389.06284 -389.06284 0.071180152 0.13137172 0.049947842 0.032220892 -389.06284 0 400000 -389.06284 -389.06284 0.052926365 0.13513153 -0.079934276 0.10358184 -389.06284 0 400100 -389.06284 -389.06284 0.045137332 0.060801598 0.057860313 0.016750083 -389.06284 0 400152 -389.06284 -389.06284 0.0032081258 0.0058050581 0.028718905 -0.024899586 -389.06284 0 Loop time of 0.74229 on 1 procs for 726 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056663202 -389.062840231 -389.062840231 Force two-norm initial, final = 0.713154 5.60574e-05 Force max component initial, final = 0.593017 3.47111e-05 Final line search alpha, max atom move = 1 3.47111e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6125 | 0.6125 | 0.6125 | 0.0 | 82.52 Neigh | 0.047237 | 0.047237 | 0.047237 | 0.0 | 6.36 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 2.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.09 Other | | 0.0597 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400152 -389.10219 -389.10219 -303.3938 -288.25609 -79.279395 -542.64592 -389.10219 0 400200 -389.1087 -389.1087 -127.29888 -62.842418 -278.72356 -40.330678 -389.1087 0 400300 -389.10922 -389.10922 -4.2798661 -0.050604062 -7.1700603 -5.6189338 -389.10922 0 400400 -389.10922 -389.10922 0.026889094 0.14745938 0.037067917 -0.10386002 -389.10922 0 400500 -389.10922 -389.10922 0.0011257851 -0.0075356126 -0.0091400174 0.020052985 -389.10922 0 400600 -389.10922 -389.10922 -0.00015901544 -0.00020918461 -0.00011963432 -0.0001482274 -389.10922 0 400700 -389.10922 -389.10922 1.2249235e-08 -4.3058722e-07 -2.6022428e-07 7.2755921e-07 -389.10922 0 400782 -389.10922 -389.10922 -6.7642917e-09 -6.1740364e-09 -7.0188659e-09 -7.0999727e-09 -389.10922 0 Loop time of 0.686488 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102188921 -389.109224959 -389.109224959 Force two-norm initial, final = 0.77074 1.77375e-11 Force max component initial, final = 0.65599 8.58333e-12 Final line search alpha, max atom move = 1 8.58333e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55427 | 0.55427 | 0.55427 | 0.0 | 80.74 Neigh | 0.054874 | 0.054874 | 0.054874 | 0.0 | 7.99 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 3.02 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.09 Other | | 0.05586 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 400782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400782 -389.16162 -389.16162 -301.64183 -260.42261 -85.376168 -559.12672 -389.16162 0 400800 -389.16676 -389.16676 41.101248 41.632349 41.388706 40.282689 -389.16676 0 400900 -389.16838 -389.16838 -10.135434 2.9190223 -18.341258 -14.984066 -389.16838 0 401000 -389.1684 -389.1684 -3.6098236 1.4662101 -7.0337221 -5.2619588 -389.1684 0 401100 -389.1684 -389.1684 -0.0028349069 0.0061053899 -0.00073007803 -0.013880033 -389.1684 0 401200 -389.1684 -389.1684 7.1703016e-05 9.1211769e-05 4.1050899e-05 8.284638e-05 -389.1684 0 401300 -389.1684 -389.1684 5.9664154e-06 4.9560809e-06 6.6723808e-06 6.2707843e-06 -389.1684 0 401400 -389.1684 -389.1684 -6.5887569e-08 -2.1943307e-07 -1.9496234e-09 2.3719984e-08 -389.1684 0 401420 -389.1684 -389.1684 -7.4344457e-10 2.163887e-09 9.25337e-09 -1.3647591e-08 -389.1684 0 Loop time of 0.668376 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161621228 -389.168402065 -389.168402065 Force two-norm initial, final = 0.774944 2.14854e-11 Force max component initial, final = 0.675419 1.64875e-11 Final line search alpha, max atom move = 1 1.64875e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55231 | 0.55231 | 0.55231 | 0.0 | 82.63 Neigh | 0.041472 | 0.041472 | 0.041472 | 0.0 | 6.20 Comm | 0.019638 | 0.019638 | 0.019638 | 0.0 | 2.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.05423 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 401420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401420 -389.22946 -389.22946 -280.16536 -215.59068 -85.306398 -539.59901 -389.22946 0 401500 -389.23504 -389.23504 -2.5056738 18.402937 -18.439065 -7.4808935 -389.23504 0 401600 -389.23509 -389.23509 -0.52711924 -0.76921418 -0.29734146 -0.51480208 -389.23509 0 401700 -389.2351 -389.2351 -0.80218969 0.15749003 -1.4178108 -1.1462483 -389.2351 0 401800 -389.2351 -389.2351 -0.23479412 1.5232134 -0.58790407 -1.6396917 -389.2351 0 401900 -389.2351 -389.2351 -0.00078616102 0.012980843 -0.0070825479 -0.008256778 -389.2351 0 402000 -389.2351 -389.2351 -0.0013742642 -0.0012140559 -0.00155532 -0.0013534167 -389.2351 0 402100 -389.2351 -389.2351 -0.00016664048 -0.00019165672 -0.00013887874 -0.00016938598 -389.2351 0 402157 -389.2351 -389.2351 -1.0683773e-07 -1.7564188e-06 6.7149902e-06 -5.2790847e-06 -389.2351 0 Loop time of 0.745446 on 1 procs for 737 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 = -389.229457723 -389.235095841 -389.235095841 Force two-norm initial, final = 0.730767 1.07177e-08 Force max component initial, final = 0.651383 8.10043e-09 Final line search alpha, max atom move = 1 8.10043e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62461 | 0.62461 | 0.62461 | 0.0 | 83.79 Neigh | 0.036439 | 0.036439 | 0.036439 | 0.0 | 4.89 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 2.91 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.0618 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 402157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402157 -389.29788 -389.29788 -244.06054 -164.18721 -78.572335 -489.42207 -389.29788 0 402200 -389.30159 -389.30159 -29.312738 36.411116 -32.404226 -91.945103 -389.30159 0 402300 -389.30197 -389.30197 -1.3172495 -1.4395298 -1.4102622 -1.1019566 -389.30197 0 402400 -389.30198 -389.30198 1.3486738 1.0225034 1.9702299 1.0532882 -389.30198 0 402500 -389.30198 -389.30198 0.14116949 0.19059629 0.52078288 -0.2878707 -389.30198 0 402600 -389.30198 -389.30198 0.0061368009 0.004730781 0.023806703 -0.010127081 -389.30198 0 402700 -389.30198 -389.30198 0.012976397 0.14879883 -0.014372878 -0.095496758 -389.30198 0 402800 -389.30198 -389.30198 0.022240687 0.012372257 0.011934348 0.042415457 -389.30198 0 402900 -389.30198 -389.30198 0.0026215134 0.0012209638 0.0025761433 0.004067433 -389.30198 0 403000 -389.30198 -389.30198 0.00094303146 0.0010779356 0.0008422143 0.00090894452 -389.30198 0 403100 -389.30198 -389.30198 2.3318986e-06 -7.2157288e-06 2.6657529e-05 -1.2446104e-05 -389.30198 0 403200 -389.30198 -389.30198 2.037095e-06 1.1190054e-06 2.3882332e-06 2.6040464e-06 -389.30198 0 403300 -389.30198 -389.30198 2.0526613e-09 -6.7035525e-09 3.1527194e-09 9.708817e-09 -389.30198 0 403400 -389.30198 -389.30198 -7.4248465e-09 -1.1908064e-08 -2.4385653e-09 -7.9279098e-09 -389.30198 0 403412 -389.30198 -389.30198 -4.3938549e-09 6.378131e-10 -6.8276755e-09 -6.9917023e-09 -389.30198 0 Loop time of 1.2781 on 1 procs for 1255 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297882206 -389.301978652 -389.301978652 Force two-norm initial, final = 0.648905 1.97861e-11 Force max component initial, final = 0.590462 8.43638e-12 Final line search alpha, max atom move = 1 8.43638e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 85.54 Neigh | 0.037345 | 0.037345 | 0.037345 | 0.0 | 2.92 Comm | 0.036353 | 0.036353 | 0.036353 | 0.0 | 2.84 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.10 Other | | 0.1096 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 403412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403412 -389.35885 -389.35885 -199.41817 -115.61791 -65.857845 -416.77876 -389.35885 0 403500 -389.36138 -389.36138 0.15307001 -1.9403949 -0.0056933002 2.4052983 -389.36138 0 403600 -389.36144 -389.36144 0.6161036 -0.12728043 1.7838673 0.19172394 -389.36144 0 403700 -389.36144 -389.36144 0.45507369 0.15316719 0.66112399 0.55092988 -389.36144 0 403800 -389.36144 -389.36144 0.0011822837 0.13953914 -0.22127856 0.085286273 -389.36144 0 403900 -389.36144 -389.36144 0.13943381 0.1282211 0.10532027 0.18476006 -389.36144 0 404000 -389.36144 -389.36144 -0.032401274 0.03129343 0.0050800004 -0.13357725 -389.36144 0 404100 -389.36144 -389.36144 -0.00017237428 -0.026720011 -0.016497998 0.042700886 -389.36144 0 404200 -389.36144 -389.36144 -0.00083798371 -0.0019119776 -0.00037700325 -0.00022497026 -389.36144 0 404300 -389.36144 -389.36144 7.5723384e-05 7.3628268e-05 0.00010871068 4.48312e-05 -389.36144 0 404400 -389.36144 -389.36144 -8.4974671e-06 -8.819472e-06 -7.8670423e-06 -8.805887e-06 -389.36144 0 404420 -389.36144 -389.36144 -1.073052e-07 -1.3549214e-06 2.1013841e-07 8.2286742e-07 -389.36144 0 Loop time of 1.04759 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358854311 -389.361441877 -389.361441877 Force two-norm initial, final = 0.542138 3.51562e-09 Force max component initial, final = 0.502581 1.6331e-09 Final line search alpha, max atom move = 1 1.6331e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87701 | 0.87701 | 0.87701 | 0.0 | 83.72 Neigh | 0.050714 | 0.050714 | 0.050714 | 0.0 | 4.84 Comm | 0.03054 | 0.03054 | 0.03054 | 0.0 | 2.92 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.09 Other | | 0.08814 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 404420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404420 -389.40567 -389.40567 -152.50741 -78.240941 -49.061656 -330.21964 -389.40567 0 404500 -389.40702 -389.40702 0.049424029 -2.9411474 2.3601792 0.72924029 -389.40702 0 404600 -389.40704 -389.40704 1.6672815 5.1409609 -0.27070541 0.13158896 -389.40704 0 404700 -389.40704 -389.40704 0.759616 0.76593304 0.19801391 1.3149011 -389.40704 0 404800 -389.40704 -389.40704 0.031856302 1.0524818 0.30305713 -1.25997 -389.40704 0 404900 -389.40704 -389.40704 -0.0015567034 -0.009271404 -0.0016505278 0.0062518217 -389.40704 0 405000 -389.40704 -389.40704 -0.0056180705 -0.010096791 -0.0059348645 -0.00082255618 -389.40704 0 405100 -389.40704 -389.40704 -0.0010807076 0.00010290404 -0.0040241125 0.00067908577 -389.40704 0 405184 -389.40704 -389.40704 -6.6241409e-05 4.4552582e-05 1.2998789e-06 -0.00024457669 -389.40704 0 Loop time of 0.786188 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405669997 -389.407040614 -389.407040614 Force two-norm initial, final = 0.422724 1.49666e-06 Force max component initial, final = 0.398056 3.95467e-07 Final line search alpha, max atom move = 1 3.95467e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67255 | 0.67255 | 0.67255 | 0.0 | 85.55 Neigh | 0.022266 | 0.022266 | 0.022266 | 0.0 | 2.83 Comm | 0.022356 | 0.022356 | 0.022356 | 0.0 | 2.84 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.10 Other | | 0.06811 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 47 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 : 405184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405184 -389.43378 -389.43378 -105.17742 -52.423102 -30.447961 -232.6612 -389.43378 0 405200 -389.43419 -389.43419 -26.519078 -40.3703 12.192001 -51.378933 -389.43419 0 405300 -389.43431 -389.43431 -0.97591504 -0.23264961 -0.68756441 -2.0075311 -389.43431 0 405400 -389.43431 -389.43431 -2.2045075 -1.8700501 -2.6997354 -2.0437371 -389.43431 0 405500 -389.43432 -389.43432 -0.80110848 -1.0446351 -0.72352248 -0.63516783 -389.43432 0 405600 -389.43432 -389.43432 0.52796866 0.3605401 0.56897999 0.6543859 -389.43432 0 405700 -389.43432 -389.43432 0.0016194182 -0.081324096 0.027352473 0.058829878 -389.43432 0 405800 -389.43432 -389.43432 0.082463524 0.029429041 0.16220825 0.055753286 -389.43432 0 405900 -389.43432 -389.43432 0.00048184676 0.002099436 -0.0019941192 0.0013402234 -389.43432 0 406000 -389.43432 -389.43432 -1.065001e-05 1.1980835e-06 -1.6720259e-05 -1.6427855e-05 -389.43432 0 406100 -389.43432 -389.43432 -2.7777418e-08 2.8418627e-07 -2.6266717e-07 -1.0485135e-07 -389.43432 0 406193 -389.43432 -389.43432 1.8758962e-08 2.0020705e-08 1.6819271e-08 1.943691e-08 -389.43432 0 Loop time of 0.98615 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433784055 -389.434316656 -389.434316656 Force two-norm initial, final = 0.294073 5.26477e-11 Force max component initial, final = 0.280382 2.41214e-11 Final line search alpha, max atom move = 1 2.41214e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83623 | 0.83623 | 0.83623 | 0.0 | 84.80 Neigh | 0.038897 | 0.038897 | 0.038897 | 0.0 | 3.94 Comm | 0.028249 | 0.028249 | 0.028249 | 0.0 | 2.86 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.09 Other | | 0.08168 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 406193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406193 -389.44091 -389.44091 -56.233886 -29.544583 -12.398065 -126.75901 -389.44091 0 406200 -389.44096 -389.44096 -1.5761778 -0.4293768 -8.9803444 4.6811879 -389.44096 0 406300 -389.44101 -389.44101 2.3878713 0.1661075 3.2295296 3.7679768 -389.44101 0 406400 -389.44101 -389.44101 1.1968823 1.5164003 2.2124093 -0.13816275 -389.44101 0 406500 -389.44101 -389.44101 0.42000305 0.92068 0.059069124 0.28026001 -389.44101 0 406600 -389.44101 -389.44101 0.14062365 0.33144369 0.020250162 0.070177092 -389.44101 0 406700 -389.44101 -389.44101 0.012179518 0.021533141 -0.013088718 0.028094132 -389.44101 0 406800 -389.44101 -389.44101 0.0047523505 0.01004931 0.011595406 -0.0073876647 -389.44101 0 406900 -389.44101 -389.44101 0.00033281147 0.00029819831 0.00033245981 0.00036777627 -389.44101 0 407000 -389.44101 -389.44101 3.4245076e-06 9.4340883e-06 5.6189682e-06 -4.7795335e-06 -389.44101 0 407100 -389.44101 -389.44101 1.3529239e-08 1.8523815e-08 1.3700553e-08 8.3633498e-09 -389.44101 0 407200 -389.44101 -389.44101 6.3295574e-09 4.4691475e-09 1.5981257e-08 -1.4617322e-09 -389.44101 0 407211 -389.44101 -389.44101 6.3606751e-09 6.8067346e-09 6.7274147e-09 5.5478759e-09 -389.44101 0 Loop time of 0.979576 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440911302 -389.44101044 -389.44101044 Force two-norm initial, final = 0.158277 1.36094e-11 Force max component initial, final = 0.152732 8.2005e-12 Final line search alpha, max atom move = 1 8.2005e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8576 | 0.8576 | 0.8576 | 0.0 | 87.55 Neigh | 0.0093648 | 0.0093648 | 0.0093648 | 0.0 | 0.96 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 2.73 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.10 Other | | 0.08467 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407211 -389.42716 -389.42716 -6.9969237 -4.8117523 3.239965 -19.418984 -389.42716 0 407300 -389.42722 -389.42722 -0.051278061 -0.047644134 -0.048552077 -0.057637972 -389.42722 0 407400 -389.42722 -389.42722 -3.1689018e-05 -2.0255502e-06 -7.1212247e-05 -2.1829256e-05 -389.42722 0 407500 -389.42722 -389.42722 -6.9376882e-06 -6.2704277e-06 -1.0998491e-05 -3.5441463e-06 -389.42722 0 407596 -389.42722 -389.42722 -1.4794883e-09 -3.9745272e-09 -6.1747097e-09 5.7107719e-09 -389.42722 0 Loop time of 0.37871 on 1 procs for 385 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427156469 -389.427216758 -389.427216758 Force two-norm initial, final = 0.0392272 1.50904e-11 Force max component initial, final = 0.0233959 7.43909e-12 Final line search alpha, max atom move = 1 7.43909e-12 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32982 | 0.32982 | 0.32982 | 0.0 | 87.09 Neigh | 0.0054631 | 0.0054631 | 0.0054631 | 0.0 | 1.44 Comm | 0.010365 | 0.010365 | 0.010365 | 0.0 | 2.74 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.10 Other | | 0.03259 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 407596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407596 -389.39501 -389.39501 41.328226 23.945236 15.61922 84.420223 -389.39501 0 407600 -389.39518 -389.39518 -42.637401 -116.28106 -152.23649 140.60535 -389.39518 0 407700 -389.39536 -389.39536 -2.3723238 0.6249265 -6.1357113 -1.6061865 -389.39536 0 407800 -389.39536 -389.39536 -1.1622805 -0.95388521 -2.666133 0.13317666 -389.39536 0 407900 -389.39536 -389.39536 -1.1667363 -1.8608739 -1.8983737 0.25903859 -389.39536 0 408000 -389.39537 -389.39537 0.50644292 0.39751207 0.51308869 0.60872798 -389.39537 0 408100 -389.39537 -389.39537 0.09564062 0.080102208 0.14290938 0.063910267 -389.39537 0 408200 -389.39537 -389.39537 0.0012276577 0.0016129761 0.0011545896 0.0009154074 -389.39537 0 408264 -389.39537 -389.39537 0.0014230421 0.0023123774 0.0010346593 0.00092208959 -389.39537 0 Loop time of 0.645864 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 = -389.395005822 -389.395365244 -389.395365244 Force two-norm initial, final = 0.124631 3.25832e-06 Force max component initial, final = 0.101709 2.78622e-06 Final line search alpha, max atom move = 1 2.78622e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55704 | 0.55704 | 0.55704 | 0.0 | 86.25 Neigh | 0.015134 | 0.015134 | 0.015134 | 0.0 | 2.34 Comm | 0.018061 | 0.018061 | 0.018061 | 0.0 | 2.80 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.10 Other | | 0.05487 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 408264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408264 -389.34882 -389.34882 89.327536 61.122188 24.955702 181.90472 -389.34882 0 408300 -389.34969 -389.34969 0.42957872 -2.3572825 1.2686569 2.3773617 -389.34969 0 408400 -389.34973 -389.34973 2.2748399 5.059567 -0.2983966 2.0633491 -389.34973 0 408500 -389.34973 -389.34973 2.1214951 2.0950968 -0.0040410655 4.2734296 -389.34973 0 408600 -389.34974 -389.34974 1.7207588 -0.07974449 3.4407576 1.8012633 -389.34974 0 408700 -389.34974 -389.34974 -0.075981189 -0.3061544 0.34107326 -0.26286243 -389.34974 0 408800 -389.34974 -389.34974 -2.5825018e-05 -0.0072537893 0.0040554342 0.0031208801 -389.34974 0 408900 -389.34974 -389.34974 0.00062023952 0.00058376608 0.00069377771 0.00058317476 -389.34974 0 409000 -389.34974 -389.34974 -5.8639848e-08 -4.120466e-08 -1.4574285e-08 -1.201406e-07 -389.34974 0 409011 -389.34974 -389.34974 -5.8931387e-07 -6.2066881e-07 -5.6439259e-07 -5.828802e-07 -389.34974 0 Loop time of 0.745933 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 = -389.348824011 -389.349741664 -389.349741664 Force two-norm initial, final = 0.250506 1.30953e-09 Force max component initial, final = 0.219175 7.47976e-10 Final line search alpha, max atom move = 1 7.47976e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63061 | 0.63061 | 0.63061 | 0.0 | 84.54 Neigh | 0.031682 | 0.031682 | 0.031682 | 0.0 | 4.25 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 2.86 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.0614 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 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 : 409011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409011 -389.30307 -389.30307 157.18277 61.639625 87.505866 322.40282 -389.30307 0 409100 -389.30451 -389.30451 -13.666152 13.391558 -12.578664 -41.811348 -389.30451 0 409200 -389.30453 -389.30453 -3.1457001 -4.5110326 -1.0824666 -3.843601 -389.30453 0 409300 -389.30453 -389.30453 -1.0598377 -1.0429021 -2.2019095 0.065298541 -389.30453 0 409400 -389.30454 -389.30454 -0.25065899 -0.16225379 -0.1656742 -0.42404898 -389.30454 0 409500 -389.30454 -389.30454 -0.012415589 -0.0083592822 -0.010097802 -0.018789683 -389.30454 0 409600 -389.30454 -389.30454 -0.00069036351 0.00046950205 -0.0017631168 -0.00077747578 -389.30454 0 409700 -389.30454 -389.30454 -0.00037749488 -0.00025760138 0.001603492 -0.0024783753 -389.30454 0 409800 -389.30454 -389.30454 -8.0205118e-08 -7.0137837e-08 -8.311582e-08 -8.7361698e-08 -389.30454 0 409900 -389.30454 -389.30454 3.0303777e-09 -1.832627e-08 2.769879e-09 2.4647524e-08 -389.30454 0 409933 -389.30454 -389.30454 1.7003093e-08 2.4527202e-08 1.1114997e-08 1.5367079e-08 -389.30454 0 Loop time of 0.937965 on 1 procs for 922 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303072166 -389.304535195 -389.304535195 Force two-norm initial, final = 0.419858 3.75591e-11 Force max component initial, final = 0.388526 2.95691e-11 Final line search alpha, max atom move = 1 2.95691e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79443 | 0.79443 | 0.79443 | 0.0 | 84.70 Neigh | 0.037952 | 0.037952 | 0.037952 | 0.0 | 4.05 Comm | 0.026569 | 0.026569 | 0.026569 | 0.0 | 2.83 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.10 Other | | 0.07789 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 409933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409933 -389.2451 -389.2451 153.09237 121.85384 36.73821 300.68506 -389.2451 0 410000 -389.24723 -389.24723 -4.0762213 14.656459 -53.857313 26.97219 -389.24723 0 410100 -389.2473 -389.2473 -0.26303822 3.042202 -1.9100317 -1.9212849 -389.2473 0 410200 -389.2473 -389.2473 1.1001394 0.8890308 1.7944365 0.61695096 -389.2473 0 410300 -389.2473 -389.2473 -0.0050591349 -0.023629404 0.0037378634 0.0047141362 -389.2473 0 410351 -389.2473 -389.2473 2.7491611e-07 0.003167353 0.0059889981 -0.0091555264 -389.2473 0 Loop time of 0.428278 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245100851 -389.247301414 -389.247301414 Force two-norm initial, final = 0.414151 1.98553e-05 Force max component initial, final = 0.362458 1.10354e-05 Final line search alpha, max atom move = 1 1.10354e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34338 | 0.34338 | 0.34338 | 0.0 | 80.18 Neigh | 0.03767 | 0.03767 | 0.03767 | 0.0 | 8.80 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 3.06 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.09 Other | | 0.03364 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 87 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 : 410351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410351 -389.18742 -389.18742 189.02308 163.76598 37.71046 365.59279 -389.18742 0 410400 -389.19014 -389.19014 -5.7411453 -1.4528745 -10.005918 -5.7646432 -389.19014 0 410500 -389.19041 -389.19041 1.6364057 2.0155788 1.4435257 1.4501125 -389.19041 0 410600 -389.19041 -389.19041 1.0535829 0.66682232 1.1499452 1.3439813 -389.19041 0 410700 -389.19041 -389.19041 1.0323693 1.234584 0.38002253 1.4825014 -389.19041 0 410800 -389.19042 -389.19042 -0.0032746581 -0.00068794115 -0.0026550629 -0.0064809703 -389.19042 0 410900 -389.19042 -389.19042 -0.00091505296 0.00038649182 -0.0035892722 0.00045762153 -389.19042 0 411000 -389.19042 -389.19042 3.1823256e-05 4.9195477e-05 3.3239258e-05 1.3035032e-05 -389.19042 0 411100 -389.19042 -389.19042 -5.694208e-08 -5.8067476e-08 -5.3894284e-08 -5.8864482e-08 -389.19042 0 411200 -389.19042 -389.19042 -6.3908873e-09 -7.3676287e-09 1.8644026e-08 -3.0449059e-08 -389.19042 0 411203 -389.19042 -389.19042 -9.4187442e-09 -9.2540299e-09 -1.1276419e-08 -7.725784e-09 -389.19042 0 Loop time of 0.850939 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187416149 -389.19041641 -389.19041641 Force two-norm initial, final = 0.505052 2.09897e-11 Force max component initial, final = 0.44084 1.36053e-11 Final line search alpha, max atom move = 1 1.36053e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73224 | 0.73224 | 0.73224 | 0.0 | 86.05 Neigh | 0.02276 | 0.02276 | 0.02276 | 0.0 | 2.67 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 2.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.10 Other | | 0.07136 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 411203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411203 -389.13606 -389.13606 212.50847 197.34054 35.183352 405.00152 -389.13606 0 411300 -389.13955 -389.13955 -2.0700063 -14.69426 11.386659 -2.9024183 -389.13955 0 411400 -389.13957 -389.13957 0.94460076 1.3542968 -1.7652982 3.2448036 -389.13957 0 411500 -389.13957 -389.13957 0.51709382 -0.087787065 0.6301208 1.0089477 -389.13957 0 411600 -389.13957 -389.13957 -0.024874037 0.019881885 0.30822912 -0.40273312 -389.13957 0 411700 -389.13957 -389.13957 0.00034064646 5.3147353e-05 0.00031267435 0.00065611768 -389.13957 0 411800 -389.13957 -389.13957 0.0012313909 0.001468584 0.0010745735 0.0011510154 -389.13957 0 411900 -389.13957 -389.13957 6.2777097e-07 1.1993123e-06 4.8981049e-07 1.941901e-07 -389.13957 0 412000 -389.13957 -389.13957 2.9143323e-09 3.9895224e-10 1.2048062e-09 7.1392385e-09 -389.13957 0 412057 -389.13957 -389.13957 -3.1680109e-09 -2.2836154e-09 -6.8807703e-09 -3.3964695e-10 -389.13957 0 Loop time of 0.883743 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 = -389.136059279 -389.139566901 -389.139566901 Force two-norm initial, final = 0.563111 1.04798e-11 Force max component initial, final = 0.488562 8.30634e-12 Final line search alpha, max atom move = 1 8.30634e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73618 | 0.73618 | 0.73618 | 0.0 | 83.30 Neigh | 0.04736 | 0.04736 | 0.04736 | 0.0 | 5.36 Comm | 0.026627 | 0.026627 | 0.026627 | 0.0 | 3.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.09 Other | | 0.07261 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 99 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 : 412057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412057 -389.09526 -389.09526 219.61307 215.5674 30.2609 413.01091 -389.09526 0 412100 -389.0984 -389.0984 30.816277 10.850481 43.877069 37.721281 -389.0984 0 412200 -389.09874 -389.09874 -3.457854 -3.3892487 -13.023312 6.038999 -389.09874 0 412300 -389.09875 -389.09875 -1.9855025 -1.8549946 -1.3304376 -2.7710754 -389.09875 0 412400 -389.09875 -389.09875 -0.0031234503 -0.012991419 0.010252636 -0.006631568 -389.09875 0 412500 -389.09875 -389.09875 0.00026751056 0.00033897987 0.00024785562 0.00021569619 -389.09875 0 412600 -389.09875 -389.09875 1.0220584e-06 8.9026924e-07 3.5619623e-06 -1.3860564e-06 -389.09875 0 412693 -389.09875 -389.09875 -2.9673024e-08 1.7125105e-07 -3.5243678e-07 9.2166655e-08 -389.09875 0 Loop time of 0.649603 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 = -389.095257723 -389.098753143 -389.098753143 Force two-norm initial, final = 0.578533 4.90465e-10 Force max component initial, final = 0.498467 4.25693e-10 Final line search alpha, max atom move = 1 4.25693e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53153 | 0.53153 | 0.53153 | 0.0 | 81.82 Neigh | 0.046534 | 0.046534 | 0.046534 | 0.0 | 7.16 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 2.96 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05158 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412693 -389.06676 -389.06676 207.56721 212.15733 24.255528 386.28878 -389.06676 0 412700 -389.06818 -389.06818 -0.82894949 4.7971477 -10.719171 3.4351746 -389.06818 0 412800 -389.06961 -389.06961 -0.61942283 3.0321533 6.0653788 -10.955801 -389.06961 0 412900 -389.06964 -389.06964 0.11703965 -0.25679276 0.64772298 -0.039811282 -389.06964 0 413000 -389.06964 -389.06964 -0.041625134 0.022268879 -0.10712082 -0.040023459 -389.06964 0 413100 -389.06964 -389.06964 -2.6940201e-05 0.001273593 -0.0010985581 -0.00025585552 -389.06964 0 413200 -389.06964 -389.06964 9.3597557e-08 4.1414061e-06 1.2248699e-05 -1.6109312e-05 -389.06964 0 413300 -389.06964 -389.06964 -3.817242e-08 -3.9066385e-08 -4.4533085e-08 -3.0917789e-08 -389.06964 0 413351 -389.06964 -389.06964 -6.608534e-09 -6.3559691e-09 -3.3226318e-10 -1.313737e-08 -389.06964 0 Loop time of 0.706679 on 1 procs for 658 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066755319 -389.06963834 -389.06963834 Force two-norm initial, final = 0.544454 2.42903e-11 Force max component initial, final = 0.466461 1.58627e-11 Final line search alpha, max atom move = 1 1.58627e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56936 | 0.56936 | 0.56936 | 0.0 | 80.57 Neigh | 0.058917 | 0.058917 | 0.058917 | 0.0 | 8.34 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 3.03 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.05618 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 131 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 : 413351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413351 -389.0498 -389.0498 175.67993 183.30398 18.094949 325.64086 -389.0498 0 413400 -389.05143 -389.05143 9.7299934 19.600932 10.787243 -1.1981943 -389.05143 0 413500 -389.05161 -389.05161 -4.0199544 -5.9052415 -4.4205336 -1.7340881 -389.05161 0 413600 -389.05162 -389.05162 -5.2302009 -6.8545326 -2.3044903 -6.5315798 -389.05162 0 413700 -389.05163 -389.05163 -3.5406874 -1.714002 -5.0961037 -3.8119566 -389.05163 0 413800 -389.05166 -389.05166 0.45463435 -0.4897382 0.864291 0.98935025 -389.05166 0 413900 -389.05166 -389.05166 0.40412208 0.19659026 0.33125327 0.68452271 -389.05166 0 414000 -389.05166 -389.05166 0.18902742 0.14282587 -0.034354999 0.45861141 -389.05166 0 414100 -389.05166 -389.05166 0.037820519 0.033561787 0.047626954 0.032272815 -389.05166 0 414200 -389.05166 -389.05166 -2.0429392e-05 0.00032647713 0.00011138689 -0.0004991522 -389.05166 0 414300 -389.05166 -389.05166 -1.5825454e-06 -1.7397083e-06 -1.5579737e-06 -1.4499543e-06 -389.05166 0 414392 -389.05166 -389.05166 -4.2082959e-08 -4.3276828e-08 -4.7208993e-08 -3.5763055e-08 -389.05166 0 Loop time of 1.07355 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04979844 -389.051655699 -389.051655699 Force two-norm initial, final = 0.4596 1.08011e-10 Force max component initial, final = 0.393425 5.70722e-11 Final line search alpha, max atom move = 1 5.70722e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91061 | 0.91061 | 0.91061 | 0.0 | 84.82 Neigh | 0.04138 | 0.04138 | 0.04138 | 0.0 | 3.85 Comm | 0.030494 | 0.030494 | 0.030494 | 0.0 | 2.84 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.09 Other | | 0.08988 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 414392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414392 -389.04212 -389.04212 128.05217 131.46802 12.586041 240.10244 -389.04212 0 414400 -389.04252 -389.04252 10.362266 10.912139 21.492141 -1.3174807 -389.04252 0 414500 -389.04295 -389.04295 -2.3168966 -4.7335949 -0.16829522 -2.0487997 -389.04295 0 414600 -389.04296 -389.04296 0.24587438 1.748728 -0.013141754 -0.9979631 -389.04296 0 414700 -389.04296 -389.04296 0.059718175 0.2717815 -0.0053124017 -0.08731457 -389.04296 0 414800 -389.04296 -389.04296 -0.0089998656 -0.017264004 0.037814787 -0.047550379 -389.04296 0 414900 -389.04296 -389.04296 0.00052116744 0.00047222357 0.00073373846 0.00035754031 -389.04296 0 415000 -389.04296 -389.04296 -2.5377039e-07 -8.3577788e-07 -2.3842544e-06 2.458721e-06 -389.04296 0 415100 -389.04296 -389.04296 -3.3094803e-09 5.7299175e-08 3.1788739e-09 -7.040649e-08 -389.04296 0 415196 -389.04296 -389.04296 4.9943029e-10 3.3528613e-09 1.6486023e-11 -1.8710565e-09 -389.04296 0 Loop time of 0.819154 on 1 procs for 804 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 = -389.042118841 -389.042955718 -389.042955718 Force two-norm initial, final = 0.335072 6.27906e-12 Force max component initial, final = 0.290204 4.05324e-12 Final line search alpha, max atom move = 1 4.05324e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70201 | 0.70201 | 0.70201 | 0.0 | 85.70 Neigh | 0.02432 | 0.02432 | 0.02432 | 0.0 | 2.97 Comm | 0.023014 | 0.023014 | 0.023014 | 0.0 | 2.81 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.09 Other | | 0.06888 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 53 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 : 415196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415196 -389.04151 -389.04151 71.394947 64.013454 7.8946344 142.27675 -389.04151 0 415200 -389.04154 -389.04154 -28.398316 -67.714194 -65.629394 48.148641 -389.04154 0 415300 -389.0417 -389.0417 0.067433686 0.27267453 -0.10652351 0.036150045 -389.0417 0 415400 -389.0417 -389.0417 -0.12652401 -0.10275195 0.0036361108 -0.28045617 -389.0417 0 415500 -389.0417 -389.0417 -0.10189254 -0.078117862 -0.14168692 -0.085872852 -389.0417 0 415600 -389.0417 -389.0417 0.012935911 0.0091438839 0.0082383672 0.021425483 -389.0417 0 415700 -389.0417 -389.0417 -0.00046143943 0.0042422545 -0.00048975222 -0.0051368206 -389.0417 0 415800 -389.0417 -389.0417 -1.6813639e-08 -2.1905747e-06 -2.1049896e-06 4.2451234e-06 -389.0417 0 415900 -389.0417 -389.0417 -1.4761488e-07 -2.8841864e-06 5.5695097e-06 -3.1281679e-06 -389.0417 0 415984 -389.0417 -389.0417 -4.4902089e-10 -1.8818772e-09 -7.9030836e-11 6.138454e-10 -389.0417 0 Loop time of 0.927282 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041514762 -389.041696598 -389.041696598 Force two-norm initial, final = 0.189775 9.12126e-12 Force max component initial, final = 0.172016 2.27547e-12 Final line search alpha, max atom move = 1 2.27547e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79464 | 0.79464 | 0.79464 | 0.0 | 85.70 Neigh | 0.02347 | 0.02347 | 0.02347 | 0.0 | 2.53 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 2.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.10 Other | | 0.08236 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 415984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415984 -389.04679 -389.04679 11.209333 -10.254387 4.3142837 39.568103 -389.04679 0 416000 -389.04684 -389.04684 3.0881034 0.11717996 6.2145774 2.9325529 -389.04684 0 416100 -389.04684 -389.04684 -0.086245492 0.11904996 -0.20567339 -0.17211305 -389.04684 0 416200 -389.04684 -389.04684 -0.031521124 -0.10900245 -0.017618985 0.032058066 -389.04684 0 416276 -389.04684 -389.04684 -0.016129124 -0.0073102209 -0.016128568 -0.024948584 -389.04684 0 Loop time of 0.304894 on 1 procs for 292 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046791483 -389.046836244 -389.046836244 Force two-norm initial, final = 0.0548489 6.97323e-05 Force max component initial, final = 0.0478458 3.01668e-05 Final line search alpha, max atom move = 1 3.01668e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26606 | 0.26606 | 0.26606 | 0.0 | 87.26 Neigh | 0.0037727 | 0.0037727 | 0.0037727 | 0.0 | 1.24 Comm | 0.0082562 | 0.0082562 | 0.0082562 | 0.0 | 2.71 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.10 Other | | 0.02644 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416276 -389.05797 -389.05797 -46.924333 -81.300471 2.5704215 -62.04295 -389.05797 0 416300 -389.05835 -389.05835 0.91400226 2.5874146 -1.2748065 1.4293986 -389.05835 0 416400 -389.05838 -389.05838 0.99957256 1.0266587 1.5183152 0.45374378 -389.05838 0 416500 -389.05838 -389.05838 0.12864845 0.10436945 0.12338055 0.15819537 -389.05838 0 416600 -389.05838 -389.05838 0.054936358 0.087016061 0.012532163 0.065260848 -389.05838 0 416700 -389.05838 -389.05838 0.0063201381 -0.024398207 0.027442405 0.015916217 -389.05838 0 416800 -389.05838 -389.05838 0.0029196884 0.005900781 0.002037227 0.00082105723 -389.05838 0 416900 -389.05838 -389.05838 1.5077349e-05 2.3925211e-05 -7.9019735e-06 2.9208809e-05 -389.05838 0 417000 -389.05838 -389.05838 -3.8784483e-07 -2.1960844e-06 1.7746531e-06 -7.4210324e-07 -389.05838 0 417100 -389.05838 -389.05838 -1.4271067e-08 -1.2603344e-08 -1.1860178e-08 -1.834968e-08 -389.05838 0 417136 -389.05838 -389.05838 7.3618893e-10 -2.9551485e-10 -2.3062886e-09 4.8103703e-09 -389.05838 0 Loop time of 0.864136 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057968579 -389.058381505 -389.058381505 Force two-norm initial, final = 0.135045 1.30503e-11 Force max component initial, final = 0.0983083 5.8165e-12 Final line search alpha, max atom move = 1 5.8165e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75364 | 0.75364 | 0.75364 | 0.0 | 87.21 Neigh | 0.012253 | 0.012253 | 0.012253 | 0.0 | 1.42 Comm | 0.023436 | 0.023436 | 0.023436 | 0.0 | 2.71 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.07377 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 417136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417136 -389.07603 -389.07603 -100.07563 -143.30097 1.1827923 -158.10872 -389.07603 0 417200 -389.07713 -389.07713 14.344447 22.1736 6.8917198 13.96802 -389.07713 0 417300 -389.07718 -389.07718 1.1021455 2.4380092 0.97481223 -0.10638495 -389.07718 0 417400 -389.07718 -389.07718 0.098916663 0.76635473 0.22223722 -0.69184196 -389.07718 0 417500 -389.07718 -389.07718 0.0071224747 0.0091279999 0.0049757381 0.0072636861 -389.07718 0 417600 -389.07718 -389.07718 -0.00088303019 -0.001241976 -0.00055029666 -0.00085681789 -389.07718 0 417700 -389.07718 -389.07718 7.129979e-06 3.1063004e-05 -8.7251849e-07 -8.8005487e-06 -389.07718 0 417800 -389.07718 -389.07718 -1.6303594e-07 -5.585129e-08 -3.6744554e-07 -6.5810978e-08 -389.07718 0 417900 -389.07718 -389.07718 5.5284016e-10 1.0283086e-08 -3.8307981e-08 2.9683415e-08 -389.07718 0 417930 -389.07718 -389.07718 1.8953306e-08 2.8248946e-08 2.1335821e-08 7.2751526e-09 -389.07718 0 Loop time of 0.771752 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076030425 -389.077179812 -389.077179812 Force two-norm initial, final = 0.271154 4.42217e-11 Force max component initial, final = 0.191157 3.41501e-11 Final line search alpha, max atom move = 1 3.41501e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67174 | 0.67174 | 0.67174 | 0.0 | 87.04 Neigh | 0.014004 | 0.014004 | 0.014004 | 0.0 | 1.81 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 2.70 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.10 Other | | 0.06422 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 417930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417930 -389.1023 -389.1023 -144.24637 -189.4488 -1.2008985 -242.08942 -389.1023 0 418000 -389.10426 -389.10426 4.2619908 -9.6957598 19.482716 2.9990159 -389.10426 0 418100 -389.10432 -389.10432 -1.6270476 -1.4362332 -1.6264104 -1.8184992 -389.10432 0 418200 -389.10432 -389.10432 0.16067953 -0.13236219 0.64595403 -0.031553243 -389.10432 0 418300 -389.10433 -389.10433 -0.0029261971 0.063159897 -0.091191631 0.019253143 -389.10433 0 418400 -389.10433 -389.10433 0.0037059404 0.0025484595 0.0055842245 0.0029851371 -389.10433 0 418500 -389.10433 -389.10433 6.0969195e-06 -9.2837736e-06 -6.9130761e-05 9.6705293e-05 -389.10433 0 418600 -389.10433 -389.10433 -5.0901297e-06 6.6447353e-06 -3.2907577e-05 1.0992452e-05 -389.10433 0 418680 -389.10433 -389.10433 -3.5672862e-07 -1.952567e-07 -4.8367365e-07 -3.9125552e-07 -389.10433 0 Loop time of 0.788638 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102304272 -389.104325367 -389.104325367 Force two-norm initial, final = 0.387 8.69753e-10 Force max component initial, final = 0.292614 5.84303e-10 Final line search alpha, max atom move = 1 5.84303e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66672 | 0.66672 | 0.66672 | 0.0 | 84.54 Neigh | 0.032243 | 0.032243 | 0.032243 | 0.0 | 4.09 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 2.88 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06612 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 418680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418680 -389.1376 -389.1376 -175.85439 -214.46474 -5.1341304 -307.9643 -389.1376 0 418700 -389.13991 -389.13991 -74.24382 -89.919052 -88.049622 -44.762784 -389.13991 0 418800 -389.14034 -389.14034 -0.54518432 4.4731394 0.96803439 -7.0767268 -389.14034 0 418900 -389.14034 -389.14034 -0.41347218 -0.33967596 -0.74115628 -0.15958431 -389.14034 0 419000 -389.14034 -389.14034 -0.37764312 -0.14843152 -0.36999238 -0.61450545 -389.14034 0 419100 -389.14034 -389.14034 -0.17523233 -0.15899184 -0.19245536 -0.1742498 -389.14034 0 419200 -389.14034 -389.14034 0.0010202691 -0.001342623 0.0023296341 0.0020737962 -389.14034 0 419300 -389.14034 -389.14034 -5.962091e-06 -4.0477991e-05 2.8018577e-05 -5.4268594e-06 -389.14034 0 419307 -389.14034 -389.14034 2.4204237e-07 -4.2573508e-06 -9.189828e-07 5.9024607e-06 -389.14034 0 Loop time of 0.644278 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137600602 -389.140342661 -389.140342661 Force two-norm initial, final = 0.470718 1.49987e-08 Force max component initial, final = 0.372103 7.13175e-09 Final line search alpha, max atom move = 1 7.13175e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55224 | 0.55224 | 0.55224 | 0.0 | 85.71 Neigh | 0.019646 | 0.019646 | 0.019646 | 0.0 | 3.05 Comm | 0.017911 | 0.017911 | 0.017911 | 0.0 | 2.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.05369 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 47 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 : 419307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419307 -389.1813 -389.1813 -192.82401 -216.66744 -10.243346 -351.56126 -389.1813 0 419400 -389.18435 -389.18435 -1.877906 6.6910645 -2.449896 -9.8748867 -389.18435 0 419500 -389.18438 -389.18438 -3.7847432 -4.7543002 -2.0856864 -4.514243 -389.18438 0 419600 -389.18439 -389.18439 0.023844801 0.02346693 0.02725104 0.020816432 -389.18439 0 419700 -389.18439 -389.18439 0.0017778256 0.0017118834 0.001801701 0.0018198923 -389.18439 0 419780 -389.18439 -389.18439 1.9330793e-06 -1.52033e-05 1.2923875e-05 8.0786632e-06 -389.18439 0 Loop time of 0.491968 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181301562 -389.184385289 -389.184385289 Force two-norm initial, final = 0.516967 2.72209e-08 Force max component initial, final = 0.424604 1.83573e-08 Final line search alpha, max atom move = 1 1.83573e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41351 | 0.41351 | 0.41351 | 0.0 | 84.05 Neigh | 0.02338 | 0.02338 | 0.02338 | 0.0 | 4.75 Comm | 0.014081 | 0.014081 | 0.014081 | 0.0 | 2.86 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.04046 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 52 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 : 419780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419780 -389.23083 -389.23083 -193.52394 -197.63219 -14.416475 -368.52317 -389.23083 0 419800 -389.23328 -389.23328 -6.2556875 -10.924853 8.6391391 -16.481349 -389.23328 0 419900 -389.23375 -389.23375 4.5223913 10.430978 2.4757525 0.66044362 -389.23375 0 420000 -389.23377 -389.23377 2.6033599 1.0035781 1.3509242 5.4555773 -389.23377 0 420100 -389.23377 -389.23377 2.0024058 -1.3728732 4.0822732 3.2978175 -389.23377 0 420200 -389.23378 -389.23378 0.029539255 0.039702249 0.025635539 0.023279978 -389.23378 0 420300 -389.23378 -389.23378 -0.0021187812 -0.044631037 0.037205837 0.0010688559 -389.23378 0 420400 -389.23378 -389.23378 -0.00048387734 0.0030071239 -0.0046435906 0.00018483466 -389.23378 0 420500 -389.23378 -389.23378 9.1161147e-06 0.00042924712 -0.0014396866 0.0010377878 -389.23378 0 420600 -389.23378 -389.23378 -1.1472634e-07 1.1916954e-06 -1.0086085e-06 -5.2726584e-07 -389.23378 0 420700 -389.23378 -389.23378 -3.0590928e-08 5.6448595e-09 -3.9784576e-08 -5.7633067e-08 -389.23378 0 420800 -389.23378 -389.23378 4.1650293e-09 1.7108591e-08 8.6743731e-10 -5.4809403e-09 -389.23378 0 420900 -389.23378 -389.23378 -3.8550587e-09 -3.9899049e-09 -2.6875248e-09 -4.8877465e-09 -389.23378 0 420920 -389.23378 -389.23378 -5.5468913e-09 -3.1740879e-09 -6.3035813e-09 -7.1630047e-09 -389.23378 0 Loop time of 1.16009 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230830024 -389.233776193 -389.233776193 Force two-norm initial, final = 0.522693 1.25142e-11 Force max component initial, final = 0.444899 8.64799e-12 Final line search alpha, max atom move = 1 8.64799e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98043 | 0.98043 | 0.98043 | 0.0 | 84.51 Neigh | 0.050476 | 0.050476 | 0.050476 | 0.0 | 4.35 Comm | 0.03292 | 0.03292 | 0.03292 | 0.0 | 2.84 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.09 Other | | 0.09495 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 110 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 : 420920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420920 -389.2817 -389.2817 -179.03873 -163.41866 -15.725349 -357.97218 -389.2817 0 421000 -389.28405 -389.28405 2.4759917 18.863826 -20.506746 9.0708959 -389.28405 0 421100 -389.28411 -389.28411 2.6879106 2.5514381 0.53594906 4.9763447 -389.28411 0 421200 -389.28411 -389.28411 1.0319756 1.7333276 0.12109557 1.2415037 -389.28411 0 421300 -389.28412 -389.28412 0.09537183 -0.41964956 0.88585351 -0.18008846 -389.28412 0 421400 -389.28412 -389.28412 0.25119415 0.30050313 0.21623855 0.23684077 -389.28412 0 421500 -389.28412 -389.28412 -0.11620103 -0.070404159 -0.16889645 -0.10930248 -389.28412 0 421600 -389.28412 -389.28412 0.002912246 -0.050200933 -0.0015704155 0.060508087 -389.28412 0 421700 -389.28412 -389.28412 8.9695862e-05 0.00014590865 0.00018985825 -6.6679311e-05 -389.28412 0 421800 -389.28412 -389.28412 1.8608001e-09 -4.7097403e-07 3.4677457e-07 1.2978186e-07 -389.28412 0 421900 -389.28412 -389.28412 -7.5745137e-08 -4.1058102e-08 -8.6226327e-08 -9.9950982e-08 -389.28412 0 421964 -389.28412 -389.28412 5.4478566e-09 -1.0073318e-08 2.6852995e-08 -4.3610725e-10 -389.28412 0 Loop time of 1.07218 on 1 procs for 1044 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 = -389.281704026 -389.284116821 -389.284116821 Force two-norm initial, final = 0.490847 3.61993e-11 Force max component initial, final = 0.431984 3.23887e-11 Final line search alpha, max atom move = 1 3.23887e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91046 | 0.91046 | 0.91046 | 0.0 | 84.92 Neigh | 0.042214 | 0.042214 | 0.042214 | 0.0 | 3.94 Comm | 0.03015 | 0.03015 | 0.03015 | 0.0 | 2.81 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.09 Other | | 0.08815 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 93 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 : 421964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421964 -389.32829 -389.32829 -153.50588 -123.55535 -13.627438 -323.33485 -389.32829 0 422000 -389.32982 -389.32982 -32.956631 -34.134023 -15.659478 -49.076392 -389.32982 0 422100 -389.32997 -389.32997 -0.42343279 -0.39981009 -0.60195157 -0.26853672 -389.32997 0 422200 -389.32997 -389.32997 -1.0494246 -0.34987478 -1.1715441 -1.626855 -389.32997 0 422300 -389.32997 -389.32997 -0.20774624 -0.35919228 -0.17805603 -0.085990417 -389.32997 0 422400 -389.32997 -389.32997 0.00023038389 -0.022442856 0.0348267 -0.011692693 -389.32997 0 422500 -389.32997 -389.32997 0.00016547379 0.00022946216 0.00025946883 7.4903839e-06 -389.32997 0 422600 -389.32997 -389.32997 -0.00016273864 -0.00020426843 -0.00027282495 -1.1122549e-05 -389.32997 0 422700 -389.32997 -389.32997 2.9585393e-08 1.4862555e-09 1.1595513e-07 -2.8685208e-08 -389.32997 0 422800 -389.32997 -389.32997 -2.2907096e-09 -2.6489307e-09 1.2980474e-08 -1.7203672e-08 -389.32997 0 422900 -389.32997 -389.32997 -3.1751333e-10 2.1974864e-09 -8.388919e-10 -2.3111345e-09 -389.32997 0 422913 -389.32997 -389.32997 5.832064e-09 6.6266825e-09 6.7776665e-09 4.0918429e-09 -389.32997 0 Loop time of 0.935432 on 1 procs for 949 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328285436 -389.329968167 -389.329968167 Force two-norm initial, final = 0.430119 1.2597e-11 Force max component initial, final = 0.390045 8.17273e-12 Final line search alpha, max atom move = 1 8.17273e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8063 | 0.8063 | 0.8063 | 0.0 | 86.20 Neigh | 0.024706 | 0.024706 | 0.024706 | 0.0 | 2.64 Comm | 0.02578 | 0.02578 | 0.02578 | 0.0 | 2.76 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.09 Other | | 0.07758 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 422913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422913 -389.36481 -389.36481 -121.33384 -86.623696 -8.1500156 -269.22782 -389.36481 0 423000 -389.36576 -389.36576 -5.6019572 -4.8188505 0.85517343 -12.842194 -389.36576 0 423100 -389.36577 -389.36577 1.4448635 0.89575392 1.5675101 1.8713264 -389.36577 0 423200 -389.36577 -389.36577 -0.11728169 -0.12832655 -0.10925109 -0.11426743 -389.36577 0 423300 -389.36577 -389.36577 4.3163889e-06 0.005155897 -0.0028346864 -0.0023082615 -389.36577 0 423400 -389.36577 -389.36577 -1.4436111e-08 -3.3880334e-08 -4.6007851e-08 3.6579854e-08 -389.36577 0 423500 -389.36577 -389.36577 1.1919105e-10 6.968001e-10 6.0336606e-10 -9.4259302e-10 -389.36577 0 423531 -389.36577 -389.36577 -5.6313957e-09 -6.5856512e-09 -4.791854e-09 -5.516682e-09 -389.36577 0 Loop time of 0.657087 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364812763 -389.365769914 -389.365769914 Force two-norm initial, final = 0.349096 1.43796e-11 Force max component initial, final = 0.324679 7.94009e-12 Final line search alpha, max atom move = 1 7.94009e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54929 | 0.54929 | 0.54929 | 0.0 | 83.60 Neigh | 0.033997 | 0.033997 | 0.033997 | 0.0 | 5.17 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 2.88 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.09 Other | | 0.05411 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423531 -389.3864 -389.3864 -84.932117 -55.20171 0.42600878 -200.02065 -389.3864 0 423600 -389.38678 -389.38678 -4.8248822 -3.9089613 -6.0891061 -4.4765793 -389.38678 0 423700 -389.38679 -389.38679 0.17248668 -0.96176292 0.5068618 0.97236115 -389.38679 0 423800 -389.38679 -389.38679 -1.3019084 -0.20978723 -1.8034012 -1.8925369 -389.38679 0 423900 -389.38679 -389.38679 0.050267577 0.14426259 -0.47072093 0.47726107 -389.38679 0 424000 -389.38679 -389.38679 0.0011045376 -0.018638239 -0.01814237 0.040094222 -389.38679 0 424100 -389.38679 -389.38679 -0.0027595067 0.0002277321 -0.030959088 0.022452836 -389.38679 0 424200 -389.38679 -389.38679 -0.013719684 -0.024094353 -0.01713146 6.6759912e-05 -389.38679 0 424300 -389.38679 -389.38679 -7.8591825e-05 -6.1394687e-05 -4.3801652e-05 -0.00013057914 -389.38679 0 424400 -389.38679 -389.38679 -9.1444043e-09 -1.924415e-08 5.2634993e-08 -6.0824056e-08 -389.38679 0 424466 -389.38679 -389.38679 2.8103735e-09 1.8533042e-09 4.3856991e-09 2.1921173e-09 -389.38679 0 Loop time of 0.944937 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386404577 -389.386793108 -389.386793108 Force two-norm initial, final = 0.253514 9.0386e-12 Force max component initial, final = 0.241164 5.28666e-12 Final line search alpha, max atom move = 1 5.28666e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81986 | 0.81986 | 0.81986 | 0.0 | 86.76 Neigh | 0.018836 | 0.018836 | 0.018836 | 0.0 | 1.99 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 2.75 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.09 Other | | 0.07918 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 424466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424466 -389.38981 -389.38981 -45.713108 -30.629809 11.68981 -118.19933 -389.38981 0 424500 -389.38987 -389.38987 10.79667 24.943953 -1.8738175 9.3198731 -389.38987 0 424600 -389.38989 -389.38989 -0.067609303 -0.16967471 0.050666421 -0.083819625 -389.38989 0 424700 -389.38989 -389.38989 0.0052734873 0.0024037456 0.014430735 -0.0010140186 -389.38989 0 424800 -389.38989 -389.38989 -0.0022230979 -0.0080375294 0.0078996893 -0.0065314536 -389.38989 0 424900 -389.38989 -389.38989 -2.6269967e-06 1.6498828e-05 -1.1877175e-05 -1.2502643e-05 -389.38989 0 425000 -389.38989 -389.38989 5.1503894e-09 1.4699466e-08 -1.428583e-08 1.5037533e-08 -389.38989 0 425069 -389.38989 -389.38989 3.4098564e-09 -1.2605323e-09 5.8944138e-09 5.5956877e-09 -389.38989 0 Loop time of 0.608121 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389810894 -389.389890841 -389.389890841 Force two-norm initial, final = 0.148484 1.06104e-11 Force max component initial, final = 0.142491 7.10483e-12 Final line search alpha, max atom move = 1 7.10483e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52111 | 0.52111 | 0.52111 | 0.0 | 85.69 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 3.08 Comm | 0.017089 | 0.017089 | 0.017089 | 0.0 | 2.81 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05053 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 425069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425069 -389.3737 -389.3737 -1.6050107 -5.8243858 24.963574 -23.95422 -389.3737 0 425100 -389.37381 -389.37381 -0.019619882 0.026853126 -0.10275359 0.017040821 -389.37381 0 425154 -389.37381 -389.37381 -0.031614969 -0.036298743 -0.028366991 -0.030179172 -389.37381 0 Loop time of 0.0776811 on 1 procs for 85 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37370381 -389.373808239 -389.373808239 Force two-norm initial, final = 0.0576222 7.41326e-05 Force max component initial, final = 0.0300917 4.37566e-05 Final line search alpha, max atom move = 1 4.37566e-05 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068483 | 0.068483 | 0.068483 | 0.0 | 88.16 Neigh | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 1.09 Comm | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 2.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.07 Other | | 0.006262 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425154 -389.33892 -389.33892 47.499292 26.422305 38.489932 77.585638 -389.33892 0 425200 -389.33942 -389.33942 4.3958259 2.2749121 2.0111283 8.9014372 -389.33942 0 425300 -389.33943 -389.33943 0.87208486 0.84199481 1.6808197 0.093440057 -389.33943 0 425400 -389.33943 -389.33943 1.1491854 1.5278814 0.81804958 1.1016253 -389.33943 0 425500 -389.33943 -389.33943 0.31650268 0.29988047 0.69082112 -0.041193565 -389.33943 0 425600 -389.33944 -389.33944 -0.00099293023 0.0028706218 -0.0016569144 -0.0041924981 -389.33944 0 425642 -389.33944 -389.33944 -0.010509405 -0.022197818 0.0003087098 -0.0096391081 -389.33944 0 Loop time of 0.500628 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338919178 -389.339435136 -389.339435136 Force two-norm initial, final = 0.133075 3.1162e-05 Force max component initial, final = 0.0935244 2.67619e-05 Final line search alpha, max atom move = 1 2.67619e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42655 | 0.42655 | 0.42655 | 0.0 | 85.20 Neigh | 0.018055 | 0.018055 | 0.018055 | 0.0 | 3.61 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.80 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04144 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425642 -389.28873 -389.28873 98.463402 64.809788 50.382702 180.19772 -389.28873 0 425700 -389.29001 -389.29001 -9.0877323 -22.742375 -14.760319 10.239497 -389.29001 0 425800 -389.29005 -389.29005 0.94882007 1.6256572 1.0373298 0.18347319 -389.29005 0 425900 -389.29005 -389.29005 0.82153516 0.23157156 0.85297673 1.3800572 -389.29005 0 426000 -389.29005 -389.29005 -0.31258304 -0.40243144 -0.27416902 -0.26114865 -389.29005 0 426100 -389.29005 -389.29005 -0.00035107675 0.0077305019 0.0018527723 -0.010636504 -389.29005 0 426200 -389.29005 -389.29005 -0.00046706565 0.0073930754 -0.0040452246 -0.0047490478 -389.29005 0 426300 -389.29005 -389.29005 -0.0042286253 -0.0044057339 -0.003529514 -0.004750628 -389.29005 0 426400 -389.29005 -389.29005 -2.3351647e-05 -7.1028979e-06 1.5865571e-05 -7.8817616e-05 -389.29005 0 426500 -389.29005 -389.29005 9.4216661e-08 2.0017053e-07 -5.3044255e-08 1.3552371e-07 -389.29005 0 426555 -389.29005 -389.29005 9.6209013e-09 1.2278115e-08 1.7361212e-08 -7.7662301e-10 -389.29005 0 Loop time of 0.910062 on 1 procs for 913 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288732414 -389.290048948 -389.290048948 Force two-norm initial, final = 0.263254 2.9065e-11 Force max component initial, final = 0.217239 2.09339e-11 Final line search alpha, max atom move = 1 2.09339e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7829 | 0.7829 | 0.7829 | 0.0 | 86.03 Neigh | 0.02658 | 0.02658 | 0.02658 | 0.0 | 2.92 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 2.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.09 Other | | 0.0746 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 426555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426555 -389.22865 -389.22865 147.50417 107.19525 58.594189 276.72306 -389.22865 0 426600 -389.23099 -389.23099 -65.472294 -38.809809 -103.01621 -54.590861 -389.23099 0 426700 -389.23108 -389.23108 0.02111471 -0.89985147 -0.25022614 1.2134217 -389.23108 0 426800 -389.23108 -389.23108 -0.072383253 0.4247463 -0.16550681 -0.47638924 -389.23108 0 426900 -389.23108 -389.23108 0.13259692 0.07690242 0.16499222 0.15589613 -389.23108 0 427000 -389.23108 -389.23108 -0.071879879 -0.080945152 -0.067479653 -0.067214834 -389.23108 0 427100 -389.23108 -389.23108 -8.7308821e-05 -0.00050019893 0.00087847119 -0.00064019872 -389.23108 0 427200 -389.23108 -389.23108 -2.1704574e-05 -1.6524361e-05 -4.0725162e-05 -7.8641983e-06 -389.23108 0 427300 -389.23108 -389.23108 -2.0386913e-08 -2.9231349e-07 6.4388662e-07 -4.1273387e-07 -389.23108 0 427302 -389.23108 -389.23108 -1.4597944e-05 -1.9620756e-05 -1.5673369e-05 -8.4997061e-06 -389.23108 0 Loop time of 0.749583 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228649515 -389.231082749 -389.231082749 Force two-norm initial, final = 0.390813 3.20899e-08 Force max component initial, final = 0.333675 2.36675e-08 Final line search alpha, max atom move = 1 2.36675e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63528 | 0.63528 | 0.63528 | 0.0 | 84.75 Neigh | 0.031492 | 0.031492 | 0.031492 | 0.0 | 4.20 Comm | 0.021011 | 0.021011 | 0.021011 | 0.0 | 2.80 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.06096 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 427302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427302 -389.16567 -389.16567 192.62992 154.91455 62.342318 360.63289 -389.16567 0 427400 -389.16936 -389.16936 0.45356895 0.35338695 0.076295646 0.93102425 -389.16936 0 427500 -389.16938 -389.16938 0.4981184 0.81335599 0.90350918 -0.22250997 -389.16938 0 427600 -389.16938 -389.16938 0.37588831 0.3034798 0.27825971 0.54592541 -389.16938 0 427700 -389.16938 -389.16938 0.064510333 0.3755743 -0.6062214 0.42417809 -389.16938 0 427800 -389.16938 -389.16938 -0.010625008 -0.011447541 -0.0046667778 -0.015760704 -389.16938 0 427900 -389.16938 -389.16938 0.0023788524 0.0032694317 -0.00042959644 0.0042967218 -389.16938 0 428000 -389.16938 -389.16938 -0.00013230949 -0.00019195074 -2.5592291e-05 -0.00017938543 -389.16938 0 428100 -389.16938 -389.16938 -2.3834812e-09 -6.2271348e-09 -1.2460136e-08 1.1536827e-08 -389.16938 0 428167 -389.16938 -389.16938 3.459741e-09 -1.1820624e-09 5.923241e-09 5.6380444e-09 -389.16938 0 Loop time of 0.867523 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165673941 -389.169383961 -389.169383961 Force two-norm initial, final = 0.505895 1.12495e-11 Force max component initial, final = 0.434995 7.14833e-12 Final line search alpha, max atom move = 1 7.14833e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7462 | 0.7462 | 0.7462 | 0.0 | 86.02 Neigh | 0.024313 | 0.024313 | 0.024313 | 0.0 | 2.80 Comm | 0.023854 | 0.023854 | 0.023854 | 0.0 | 2.75 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.07213 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 428167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428167 -389.10716 -389.10716 229.89264 203.77649 61.189923 424.71151 -389.10716 0 428200 -389.11148 -389.11148 14.002168 33.835061 -6.486495 14.657937 -389.11148 0 428300 -389.112 -389.112 6.8533222 6.8107726 7.7075433 6.0416508 -389.112 0 428400 -389.11202 -389.11202 -0.5867319 -0.25929132 -0.53167788 -0.96922649 -389.11202 0 428500 -389.11203 -389.11203 -0.6050749 -0.14937424 -0.8378367 -0.82801376 -389.11203 0 428600 -389.11203 -389.11203 -0.17413076 -0.12627336 -0.20202102 -0.1940979 -389.11203 0 428700 -389.11203 -389.11203 -0.53043058 -0.21079599 -0.94683857 -0.43365716 -389.11203 0 428800 -389.11203 -389.11203 -0.13212744 0.024327485 -0.24032782 -0.18038198 -389.11203 0 428900 -389.11203 -389.11203 -0.0038336332 -0.0028251177 -0.0022316113 -0.0064441707 -389.11203 0 429000 -389.11203 -389.11203 -0.0077112488 -0.0084602475 -0.0070197499 -0.007653749 -389.11203 0 429100 -389.11203 -389.11203 -2.2146334e-05 -8.6501023e-05 -2.5801552e-08 2.0087821e-05 -389.11203 0 429173 -389.11203 -389.11203 1.5567604e-06 9.7890789e-07 3.0699901e-06 6.2138316e-07 -389.11203 0 Loop time of 1.0427 on 1 procs for 1006 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107155021 -389.112027507 -389.112027507 Force two-norm initial, final = 0.598641 1.10288e-08 Force max component initial, final = 0.512516 3.70729e-09 Final line search alpha, max atom move = 1 3.70729e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88136 | 0.88136 | 0.88136 | 0.0 | 84.53 Neigh | 0.044449 | 0.044449 | 0.044449 | 0.0 | 4.26 Comm | 0.029868 | 0.029868 | 0.029868 | 0.0 | 2.86 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.09 Other | | 0.08583 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429173 -389.05934 -389.05934 253.19261 244.41651 55.141807 460.01951 -389.05934 0 429200 -389.06387 -389.06387 -6.8376133 36.320684 -64.859848 8.0263244 -389.06387 0 429300 -389.06484 -389.06484 31.151141 42.346111 24.949371 26.157942 -389.06484 0 429400 -389.06486 -389.06486 0.10666529 -1.6214693 -0.75349914 2.6949644 -389.06486 0 429500 -389.06486 -389.06486 0.05328456 -0.014051714 0.11636497 0.057540428 -389.06486 0 429600 -389.06486 -389.06486 -0.12873121 -0.21770039 0.18038843 -0.34888165 -389.06486 0 429700 -389.06486 -389.06486 0.0097499547 0.0019247232 0.013200636 0.014124505 -389.06486 0 429800 -389.06486 -389.06486 -1.544058e-05 -1.1630904e-05 -2.6449354e-05 -8.2414813e-06 -389.06486 0 429900 -389.06486 -389.06486 -1.1656881e-06 5.3190331e-06 -7.3668404e-06 -1.4492571e-06 -389.06486 0 430000 -389.06486 -389.06486 5.1457097e-08 5.5953731e-08 -7.5883392e-08 1.7430095e-07 -389.06486 0 430052 -389.06486 -389.06486 -6.5524805e-10 5.7255217e-11 1.89113e-09 -3.9141294e-09 -389.06486 0 Loop time of 0.876403 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 = -389.059338864 -389.064860375 -389.064860375 Force two-norm initial, final = 0.655217 7.43103e-12 Force max component initial, final = 0.555438 4.72565e-12 Final line search alpha, max atom move = 1 4.72565e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74128 | 0.74128 | 0.74128 | 0.0 | 84.58 Neigh | 0.037869 | 0.037869 | 0.037869 | 0.0 | 4.32 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 2.84 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.09 Other | | 0.07132 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 430052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430052 -389.02579 -389.02579 256.81949 266.59037 45.217875 458.65023 -389.02579 0 430100 -389.03061 -389.03061 -27.024174 -63.572511 -9.3216374 -8.1783747 -389.03061 0 430200 -389.03107 -389.03107 5.729486 6.146226 7.2057614 3.8364706 -389.03107 0 430300 -389.03108 -389.03108 -1.2128698 -1.1959646 -1.0486284 -1.3940165 -389.03108 0 430400 -389.03108 -389.03108 0.045888646 0.046728023 0.047859678 0.043078236 -389.03108 0 430500 -389.03108 -389.03108 -0.002768225 -0.0069135163 0.0099482659 -0.011339425 -389.03108 0 430600 -389.03108 -389.03108 -2.6272774e-05 4.6712054e-07 0.00016173154 -0.00024101698 -389.03108 0 430700 -389.03108 -389.03108 -2.568303e-07 -1.4750352e-06 3.3853889e-06 -2.6808446e-06 -389.03108 0 430800 -389.03108 -389.03108 -1.8270509e-08 2.3853504e-07 -3.9998775e-07 1.0664118e-07 -389.03108 0 430862 -389.03108 -389.03108 3.4921902e-09 1.6361835e-08 -1.9088158e-09 -3.9764486e-09 -389.03108 0 Loop time of 0.844295 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 = -389.025789356 -389.03107902 -389.03107902 Force two-norm initial, final = 0.662128 2.16296e-11 Force max component initial, final = 0.554147 1.97784e-11 Final line search alpha, max atom move = 1 1.97784e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70614 | 0.70614 | 0.70614 | 0.0 | 83.64 Neigh | 0.04264 | 0.04264 | 0.04264 | 0.0 | 5.05 Comm | 0.024542 | 0.024542 | 0.024542 | 0.0 | 2.91 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.07002 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 93 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 : 430862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430862 -389.00641 -389.00641 237.65004 262.24188 33.21393 417.49431 -389.00641 0 430900 -389.01018 -389.01018 -137.81334 -92.976198 -194.62844 -125.83539 -389.01018 0 431000 -389.01055 -389.01055 0.9340242 4.8819698 -3.1297176 1.0498204 -389.01055 0 431100 -389.01056 -389.01056 0.009882395 0.031185449 0.045275208 -0.046813471 -389.01056 0 431200 -389.01056 -389.01056 0.13964772 0.1072609 0.1487526 0.16292965 -389.01056 0 431300 -389.01056 -389.01056 1.2651856e-07 2.4417133e-06 -6.3166111e-07 -1.4304965e-06 -389.01056 0 431400 -389.01056 -389.01056 2.1585293e-06 2.4334316e-06 1.9850911e-06 2.0570654e-06 -389.01056 0 431500 -389.01056 -389.01056 3.3531265e-08 3.7390799e-08 4.5289654e-08 1.7913343e-08 -389.01056 0 431581 -389.01056 -389.01056 2.8111593e-09 1.3621363e-09 3.5091385e-09 3.5622032e-09 -389.01056 0 Loop time of 0.750497 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006412061 -389.010561444 -389.010561444 Force two-norm initial, final = 0.61175 6.86166e-12 Force max component initial, final = 0.504764 4.30663e-12 Final line search alpha, max atom move = 1 4.30663e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62998 | 0.62998 | 0.62998 | 0.0 | 83.94 Neigh | 0.036363 | 0.036363 | 0.036363 | 0.0 | 4.85 Comm | 0.021458 | 0.021458 | 0.021458 | 0.0 | 2.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.09 Other | | 0.06186 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 431581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431581 -388.99799 -388.99799 196.50529 228.3692 20.800934 340.34572 -388.99799 0 431600 -388.99993 -388.99993 10.228024 -0.45773726 208.04569 -176.90388 -388.99993 0 431700 -389.00053 -389.00053 7.9024173 10.79029 8.5511042 4.3658574 -389.00053 0 431800 -389.00054 -389.00054 0.99543564 0.84887402 1.2590698 0.87836307 -389.00054 0 431900 -389.00054 -389.00054 0.48431958 0.19553104 0.39771525 0.85971243 -389.00054 0 432000 -389.00054 -389.00054 0.00067369546 -0.0019820757 0.0027251614 0.0012780007 -389.00054 0 432100 -389.00054 -389.00054 -0.05553355 -0.024885049 -0.047122707 -0.094592894 -389.00054 0 432129 -389.00054 -389.00054 -0.00022127773 -0.01007013 0.0033255114 0.0060807854 -389.00054 0 Loop time of 0.587465 on 1 procs for 548 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 = -388.997993695 -389.00054141 -389.00054141 Force two-norm initial, final = 0.506232 1.48211e-05 Force max component initial, final = 0.411746 1.21865e-05 Final line search alpha, max atom move = 1 1.21865e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47898 | 0.47898 | 0.47898 | 0.0 | 81.53 Neigh | 0.043902 | 0.043902 | 0.043902 | 0.0 | 7.47 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 2.95 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.04656 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 92 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 : 432129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432129 -388.99617 -388.99617 139.89044 169.98462 9.3714053 240.31528 -388.99617 0 432200 -388.99722 -388.99722 11.326748 7.1854584 8.1928652 18.60192 -388.99722 0 432300 -388.9973 -388.9973 -5.3525701 -6.6951242 0.044143077 -9.4067291 -388.9973 0 432400 -388.9973 -388.9973 -1.2388831 0.49228334 -1.4689942 -2.7399386 -388.9973 0 432500 -388.9973 -388.9973 -0.51123253 -1.1854138 -0.20066676 -0.14761702 -388.9973 0 432600 -388.9973 -388.9973 -0.030335543 -0.011602493 -0.079289535 -0.0001146003 -388.9973 0 432700 -388.9973 -388.9973 -0.038897762 -0.12209606 -0.091412279 0.09681505 -388.9973 0 432800 -388.9973 -388.9973 -0.0065046514 -0.0057300849 -0.0042174518 -0.0095664175 -388.9973 0 432900 -388.9973 -388.9973 -0.0016727582 0.00015059199 -0.0024548505 -0.0027140162 -388.9973 0 433000 -388.9973 -388.9973 -9.6277572e-08 -3.614178e-07 -7.2542644e-07 7.9801152e-07 -388.9973 0 433088 -388.9973 -388.9973 -1.0112463e-08 -6.341457e-09 -1.2760297e-08 -1.1235636e-08 -388.9973 0 Loop time of 0.972434 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996172858 -388.997300518 -388.997300518 Force two-norm initial, final = 0.361977 2.3394e-11 Force max component initial, final = 0.290874 1.54524e-11 Final line search alpha, max atom move = 1 1.54524e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82422 | 0.82422 | 0.82422 | 0.0 | 84.76 Neigh | 0.039642 | 0.039642 | 0.039642 | 0.0 | 4.08 Comm | 0.027632 | 0.027632 | 0.027632 | 0.0 | 2.84 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.09 Other | | 0.07984 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 84 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 : 433088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433088 -388.99755 -388.99755 75.759068 96.216677 -0.64637396 131.7069 -388.99755 0 433100 -388.99771 -388.99771 -8.0291283 -7.8044465 -17.086587 0.80364906 -388.99771 0 433200 -388.99779 -388.99779 -4.7382194 -5.6973515 0.031405234 -8.5487119 -388.99779 0 433300 -388.9978 -388.9978 -2.1623569 -3.7905205 -2.3581437 -0.3384066 -388.9978 0 433400 -388.9978 -388.9978 -1.9790795 -2.5413618 -3.1598513 -0.23602542 -388.9978 0 433500 -388.9978 -388.9978 0.012326668 -0.29252101 0.13438729 0.19511373 -388.9978 0 433600 -388.9978 -388.9978 -0.035771707 -0.028572001 -0.035193229 -0.04354989 -388.9978 0 433700 -388.9978 -388.9978 0.0014626088 -0.0006516309 0.00070515082 0.0043343065 -388.9978 0 433800 -388.9978 -388.9978 4.6544368e-05 4.4249557e-05 5.1703713e-05 4.3679834e-05 -388.9978 0 433900 -388.9978 -388.9978 -5.25724e-09 -2.2760219e-08 4.9601309e-08 -4.2612811e-08 -388.9978 0 433946 -388.9978 -388.9978 -2.2225836e-09 1.0553256e-09 2.3416983e-09 -1.0064775e-08 -388.9978 0 Loop time of 0.914335 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 = -388.997545356 -388.997801475 -388.997801475 Force two-norm initial, final = 0.199316 4.16919e-11 Force max component initial, final = 0.15947 1.21862e-11 Final line search alpha, max atom move = 1 1.21862e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76817 | 0.76817 | 0.76817 | 0.0 | 84.01 Neigh | 0.042981 | 0.042981 | 0.042981 | 0.0 | 4.70 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 2.88 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.07579 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 96 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 : 433946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433946 -389.00041 -389.00041 8.0246334 13.929627 -9.6763545 19.820628 -389.00041 0 434000 -389.00042 -389.00042 -0.22769437 -0.11780279 -0.28751884 -0.27776147 -389.00042 0 434100 -389.00042 -389.00042 -0.00033206673 0.00046129443 -0.00033497523 -0.0011225194 -389.00042 0 434200 -389.00042 -389.00042 -0.00019448343 -0.00019082151 -0.00021563157 -0.0001769972 -389.00042 0 434300 -389.00042 -389.00042 5.9136461e-08 2.1431626e-07 -4.0906923e-08 4.0000516e-09 -389.00042 0 434306 -389.00042 -389.00042 9.1245455e-08 -9.3316599e-07 1.0542156e-06 1.5268672e-07 -389.00042 0 Loop time of 0.321803 on 1 procs for 360 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000409229 -389.000419899 -389.000419899 Force two-norm initial, final = 0.03345 1.76411e-09 Force max component initial, final = 0.0240027 1.27668e-09 Final line search alpha, max atom move = 1 1.27668e-09 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2853 | 0.2853 | 0.2853 | 0.0 | 88.66 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.24 Comm | 0.0085344 | 0.0085344 | 0.0085344 | 0.0 | 2.65 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.10 Other | | 0.02679 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434306 -389.00473 -389.00473 -59.693069 -69.48925 -17.634298 -91.955659 -389.00473 0 434400 -389.0051 -389.0051 2.0793088 2.4416298 2.9976556 0.79864105 -389.0051 0 434500 -389.00511 -389.00511 0.66662571 0.17226496 1.550582 0.27703014 -389.00511 0 434600 -389.00511 -389.00511 0.54248865 0.076875865 0.36220709 1.188383 -389.00511 0 434700 -389.00511 -389.00511 -0.51291465 -0.25715397 -2.4503338 1.1687438 -389.00511 0 434800 -389.00511 -389.00511 -0.180399 -0.11453841 -0.16640211 -0.26025648 -389.00511 0 434900 -389.00511 -389.00511 -0.15893728 -0.22276303 -0.12146163 -0.13258717 -389.00511 0 434945 -389.00511 -389.00511 0.0013040783 -0.0058737513 0.013374571 -0.0035885848 -389.00511 0 Loop time of 0.626604 on 1 procs for 639 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 = -389.004731611 -389.005107176 -389.005107176 Force two-norm initial, final = 0.148035 3.18218e-05 Force max component initial, final = 0.111358 1.61933e-05 Final line search alpha, max atom move = 1 1.61933e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54512 | 0.54512 | 0.54512 | 0.0 | 87.00 Neigh | 0.010148 | 0.010148 | 0.010148 | 0.0 | 1.62 Comm | 0.017216 | 0.017216 | 0.017216 | 0.0 | 2.75 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.05342 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 434945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434945 -389.01209 -389.01209 -122.7645 -145.15913 -24.660303 -198.47409 -389.01209 0 435000 -389.01332 -389.01332 -10.613615 -14.955897 -12.4384 -4.4465489 -389.01332 0 435100 -389.01337 -389.01337 -0.61190359 -1.6761095 0.71432215 -0.87392343 -389.01337 0 435200 -389.01338 -389.01338 0.024800538 0.01400643 0.049234794 0.011160392 -389.01338 0 435300 -389.01338 -389.01338 0.057848496 -0.12510138 0.099133984 0.19951288 -389.01338 0 435400 -389.01338 -389.01338 0.0041203856 -0.021520922 0.02257741 0.011304669 -389.01338 0 435500 -389.01338 -389.01338 -2.7365817e-05 -0.00079865615 0.00039257455 0.00032398414 -389.01338 0 435600 -389.01338 -389.01338 -1.1590202e-05 -4.4534928e-05 -1.8523736e-05 2.8288058e-05 -389.01338 0 435700 -389.01338 -389.01338 1.2434721e-06 1.0867544e-06 1.2878031e-06 1.3558589e-06 -389.01338 0 435800 -389.01338 -389.01338 -7.8702127e-09 -3.2324641e-09 -1.1227269e-08 -9.1509044e-09 -389.01338 0 435868 -389.01338 -389.01338 -1.0118431e-09 -7.0751184e-10 -1.0725247e-09 -1.2554927e-09 -389.01338 0 Loop time of 0.932563 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012091881 -389.013375297 -389.013375297 Force two-norm initial, final = 0.309114 2.62206e-12 Force max component initial, final = 0.240313 1.52013e-12 Final line search alpha, max atom move = 1 1.52013e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79789 | 0.79789 | 0.79789 | 0.0 | 85.56 Neigh | 0.028484 | 0.028484 | 0.028484 | 0.0 | 3.05 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 2.85 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.10 Other | | 0.07853 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 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 : 435868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435868 -389.02538 -389.02538 -178.89384 -207.55375 -32.059114 -297.06866 -389.02538 0 435900 -389.02767 -389.02767 3.4738904 17.59724 -11.428752 4.2531829 -389.02767 0 436000 -389.02798 -389.02798 0.18158903 0.071853934 0.20990475 0.26300842 -389.02798 0 436100 -389.02798 -389.02798 0.30115169 0.3879268 -0.032333675 0.54786195 -389.02798 0 436195 -389.02798 -389.02798 -0.0057585918 -0.014875453 -0.006670934 0.0042706119 -389.02798 0 Loop time of 0.33824 on 1 procs for 327 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 = -389.025376491 -389.027983738 -389.027983738 Force two-norm initial, final = 0.453617 5.0757e-05 Force max component initial, final = 0.359579 1.80004e-05 Final line search alpha, max atom move = 1 1.80004e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26937 | 0.26937 | 0.26937 | 0.0 | 79.64 Neigh | 0.031406 | 0.031406 | 0.031406 | 0.0 | 9.29 Comm | 0.010534 | 0.010534 | 0.010534 | 0.0 | 3.11 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.09 Other | | 0.02657 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 436195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436195 -389.04808 -389.04808 -225.55044 -251.63475 -40.662242 -384.35434 -389.04808 0 436200 -389.04992 -389.04992 100.29792 357.89932 -395.00777 338.00221 -389.04992 0 436300 -389.05209 -389.05209 5.881731 2.4829157 9.1788382 5.9834391 -389.05209 0 436400 -389.05217 -389.05217 0.27742544 1.2631393 -0.0018242503 -0.42903869 -389.05217 0 436500 -389.05217 -389.05217 0.26181998 0.01376531 0.46263659 0.30905804 -389.05217 0 436600 -389.05217 -389.05217 -0.0068750754 0.048869218 -0.0019093703 -0.067585073 -389.05217 0 436700 -389.05217 -389.05217 -0.0046432599 -0.003630415 0.0059189411 -0.016218306 -389.05217 0 436800 -389.05217 -389.05217 -8.7030857e-05 -0.0010393284 -4.7640516e-05 0.00082587639 -389.05217 0 436866 -389.05217 -389.05217 -0.0038528877 -0.0031312264 -0.0040766856 -0.004350751 -389.05217 0 Loop time of 0.677501 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 = -389.048080061 -389.052168138 -389.052168138 Force two-norm initial, final = 0.574511 8.5908e-06 Force max component initial, final = 0.465021 5.26383e-06 Final line search alpha, max atom move = 1 5.26383e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57344 | 0.57344 | 0.57344 | 0.0 | 84.64 Neigh | 0.027629 | 0.027629 | 0.027629 | 0.0 | 4.08 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 2.85 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.10 Other | | 0.05636 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436866 -389.08312 -389.08312 -258.92917 -272.25449 -50.399985 -454.13305 -389.08312 0 436900 -389.08767 -389.08767 -53.524974 -36.51393 -50.134101 -73.92689 -389.08767 0 437000 -389.08841 -389.08841 1.4042584 6.0240911 -0.10171177 -1.7096041 -389.08841 0 437100 -389.08841 -389.08841 0.067723507 -0.026190954 0.048040017 0.18132146 -389.08841 0 437200 -389.08842 -389.08842 1.0382923 0.46791868 1.839794 0.80716413 -389.08842 0 437300 -389.08842 -389.08842 0.056028146 0.06251525 0.052143234 0.053425954 -389.08842 0 437400 -389.08842 -389.08842 -0.0012818138 -0.0019700566 -0.0012393771 -0.00063600766 -389.08842 0 437500 -389.08842 -389.08842 -1.6277793e-06 8.0142765e-07 -2.2901984e-06 -3.3945671e-06 -389.08842 0 437600 -389.08842 -389.08842 -5.3482582e-07 -4.8152444e-07 -3.4346642e-07 -7.7948661e-07 -389.08842 0 437700 -389.08842 -389.08842 -2.1779881e-09 2.9091075e-09 -1.1291794e-08 1.8487224e-09 -389.08842 0 437753 -389.08842 -389.08842 -6.7835717e-09 -8.216605e-09 -9.2507044e-09 -2.8834055e-09 -389.08842 0 Loop time of 0.923542 on 1 procs for 887 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 = -389.083115529 -389.088415868 -389.088415868 Force two-norm initial, final = 0.662423 1.63628e-11 Force max component initial, final = 0.549134 1.11766e-11 Final line search alpha, max atom move = 1 1.11766e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7736 | 0.7736 | 0.7736 | 0.0 | 83.76 Neigh | 0.045111 | 0.045111 | 0.045111 | 0.0 | 4.88 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 2.88 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.09 Other | | 0.07721 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 99 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 : 437753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437753 -389.13126 -389.13126 -274.07062 -266.29239 -59.022101 -496.89738 -389.13126 0 437800 -389.13667 -389.13667 31.114225 30.999213 23.334913 39.00855 -389.13667 0 437900 -389.13702 -389.13702 -1.2475228 0.012453854 -2.4703282 -1.284694 -389.13702 0 438000 -389.13705 -389.13705 0.77669389 0.11697285 0.7660267 1.4470821 -389.13705 0 438100 -389.13705 -389.13705 0.47107192 0.4950345 0.33865249 0.57952877 -389.13705 0 438200 -389.13705 -389.13705 -0.007670038 -0.010532971 -0.038584738 0.026107595 -389.13705 0 438300 -389.13705 -389.13705 0.0091946237 0.0039120573 -0.00069078704 0.024362601 -389.13705 0 438400 -389.13705 -389.13705 0.0053935302 0.006245062 0.0064846642 0.0034508643 -389.13705 0 438500 -389.13705 -389.13705 -5.910019e-05 -6.2490118e-05 -7.1399996e-05 -4.3410457e-05 -389.13705 0 438600 -389.13705 -389.13705 2.2346925e-08 2.2149811e-08 3.6310169e-08 8.5807955e-09 -389.13705 0 438689 -389.13705 -389.13705 -5.1549461e-09 -7.0131186e-09 -4.8622691e-09 -3.5894505e-09 -389.13705 0 Loop time of 0.936259 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13125979 -389.137048872 -389.137048872 Force two-norm initial, final = 0.705989 1.56141e-11 Force max component initial, final = 0.600464 8.47056e-12 Final line search alpha, max atom move = 1 8.47056e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78642 | 0.78642 | 0.78642 | 0.0 | 84.00 Neigh | 0.044719 | 0.044719 | 0.044719 | 0.0 | 4.78 Comm | 0.027069 | 0.027069 | 0.027069 | 0.0 | 2.89 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.09 Other | | 0.07697 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 438689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438689 -389.18995 -389.18995 -268.69818 -236.50125 -63.655637 -505.93766 -389.18995 0 438700 -389.19373 -389.19373 -156.44577 -160.59524 -162.30624 -146.43584 -389.19373 0 438800 -389.19534 -389.19534 3.5285537 4.6755078 1.677565 4.2325883 -389.19534 0 438900 -389.19535 -389.19535 -0.7944155 -0.95383325 -0.52445602 -0.90495722 -389.19535 0 439000 -389.19535 -389.19535 -0.86608458 -0.8358836 -0.80678642 -0.95558373 -389.19535 0 439100 -389.19535 -389.19535 0.0026090678 -0.042816954 0.0090200948 0.041624063 -389.19535 0 439200 -389.19535 -389.19535 0.0086196024 0.010862998 0.0090186479 0.0059771612 -389.19535 0 439256 -389.19535 -389.19535 -0.0010046597 -0.001074667 -0.001058692 -0.00088062011 -389.19535 0 Loop time of 0.572312 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 = -389.189953883 -389.195347823 -389.195347823 Force two-norm initial, final = 0.700053 2.20435e-06 Force max component initial, final = 0.610997 1.29714e-06 Final line search alpha, max atom move = 1 1.29714e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4746 | 0.4746 | 0.4746 | 0.0 | 82.93 Neigh | 0.034595 | 0.034595 | 0.034595 | 0.0 | 6.04 Comm | 0.016763 | 0.016763 | 0.016763 | 0.0 | 2.93 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.09 Other | | 0.04571 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 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 : 439256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439256 -389.25355 -389.25355 -246.20812 -192.67631 -63.248057 -482.7 -389.25355 0 439300 -389.25741 -389.25741 -0.25802267 -72.299176 -5.3784161 76.903524 -389.25741 0 439400 -389.25791 -389.25791 -0.78422137 -1.6455787 -0.002476231 -0.7046092 -389.25791 0 439500 -389.25791 -389.25791 1.2882915 3.1750014 -1.092856 1.7827291 -389.25791 0 439600 -389.25791 -389.25791 -0.008447452 -0.0075317197 -0.0087723069 -0.0090383294 -389.25791 0 439637 -389.25791 -389.25791 0.0047513649 0.012253727 -0.00036019101 0.0023605585 -389.25791 0 Loop time of 0.421618 on 1 procs for 381 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 = -389.253549044 -389.257909202 -389.257909202 Force two-norm initial, final = 0.651552 1.55972e-05 Force max component initial, final = 0.582589 1.47819e-05 Final line search alpha, max atom move = 1 1.47819e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32374 | 0.32374 | 0.32374 | 0.0 | 76.79 Neigh | 0.051649 | 0.051649 | 0.051649 | 0.0 | 12.25 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 3.22 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.08 Other | | 0.03222 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 116 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 : 439637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439637 -389.3148 -389.3148 -211.64738 -145.07206 -57.399843 -432.47025 -389.3148 0 439700 -389.31773 -389.31773 -20.63835 9.4869333 -41.693733 -29.708251 -389.31773 0 439800 -389.31787 -389.31787 -0.11644493 -0.2414333 -0.2668804 0.15897891 -389.31787 0 439900 -389.31787 -389.31787 -0.65333027 -0.71564774 -1.5064574 0.26211434 -389.31787 0 440000 -389.31787 -389.31787 -0.021194246 0.11386157 0.25186862 -0.42931293 -389.31787 0 440100 -389.31787 -389.31787 0.0022513899 -0.0061708556 -0.00089702675 0.013822052 -389.31787 0 440200 -389.31787 -389.31787 0.0053957802 -0.0091976498 -0.018056525 0.043441515 -389.31787 0 440300 -389.31787 -389.31787 -0.0094991717 0.0027422309 -0.066781732 0.035541986 -389.31787 0 440400 -389.31787 -389.31787 -0.0080117598 0.0026918561 -0.016253216 -0.010473919 -389.31787 0 440500 -389.31787 -389.31787 -9.9666382e-06 -1.3374434e-05 -3.5759538e-06 -1.2949527e-05 -389.31787 0 440600 -389.31787 -389.31787 -4.9026388e-09 -3.4590114e-08 -6.9571358e-09 2.6839333e-08 -389.31787 0 440644 -389.31787 -389.31787 -4.0644114e-09 -1.318556e-08 1.2475566e-09 -2.5523083e-10 -389.31787 0 Loop time of 1.05774 on 1 procs for 1007 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314798059 -389.317869704 -389.317869704 Force two-norm initial, final = 0.570946 2.16617e-11 Force max component initial, final = 0.521701 1.58987e-11 Final line search alpha, max atom move = 1 1.58987e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87912 | 0.87912 | 0.87912 | 0.0 | 83.11 Neigh | 0.058234 | 0.058234 | 0.058234 | 0.0 | 5.51 Comm | 0.031139 | 0.031139 | 0.031139 | 0.0 | 2.94 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.10 Other | | 0.088 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 440644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440644 -389.36653 -389.36653 -169.68484 -100.6366 -46.418979 -361.99894 -389.36653 0 440700 -389.36828 -389.36828 10.495793 6.7712966 10.719927 13.996155 -389.36828 0 440800 -389.36838 -389.36838 -0.30580398 -1.6215713 1.7730872 -1.0689278 -389.36838 0 440900 -389.36838 -389.36838 -0.6112966 0.38228674 -1.4501702 -0.76600633 -389.36838 0 441000 -389.36838 -389.36838 -0.26471355 -0.26418823 -0.3973715 -0.13258093 -389.36838 0 441100 -389.36838 -389.36838 -0.12560733 -0.10620624 -0.12627795 -0.1443378 -389.36838 0 441200 -389.36838 -389.36838 -0.00091381062 -0.0007408764 -0.00096312319 -0.0010374323 -389.36838 0 441300 -389.36838 -389.36838 -3.9558855e-07 -2.9302302e-08 -5.9383013e-07 -5.636332e-07 -389.36838 0 441400 -389.36838 -389.36838 2.6316272e-08 4.5393355e-08 9.4172205e-09 2.4138241e-08 -389.36838 0 441431 -389.36838 -389.36838 -8.4376604e-10 -5.7683999e-10 1.8977952e-10 -2.1442376e-09 -389.36838 0 Loop time of 0.801793 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 = -389.366533036 -389.368380922 -389.368380922 Force two-norm initial, final = 0.468291 8.72954e-12 Force max component initial, final = 0.436511 2.58596e-12 Final line search alpha, max atom move = 1 2.58596e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66921 | 0.66921 | 0.66921 | 0.0 | 83.46 Neigh | 0.04158 | 0.04158 | 0.04158 | 0.0 | 5.19 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 2.93 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.06665 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 441431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441431 -389.40294 -389.40294 -125.52595 -66.305834 -31.898918 -278.3731 -389.40294 0 441500 -389.40378 -389.40378 0.38423497 -1.8324931 2.4232004 0.56199761 -389.40378 0 441600 -389.40383 -389.40383 -0.75779804 1.0987688 -1.6779969 -1.694166 -389.40383 0 441700 -389.40383 -389.40383 0.094800766 0.17969812 0.081592248 0.023111928 -389.40383 0 441800 -389.40383 -389.40383 0.016570156 0.0079028474 0.017682691 0.02412493 -389.40383 0 441900 -389.40383 -389.40383 0.00036306727 0.00063558479 0.00019224558 0.00026137143 -389.40383 0 441972 -389.40383 -389.40383 0.0034147346 0.0028130381 0.0043629871 0.0030681787 -389.40383 0 Loop time of 0.590433 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 = -389.402940449 -389.403830216 -389.403830216 Force two-norm initial, final = 0.353788 7.2844e-06 Force max component initial, final = 0.335568 5.25799e-06 Final line search alpha, max atom move = 1 5.25799e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48444 | 0.48444 | 0.48444 | 0.0 | 82.05 Neigh | 0.038036 | 0.038036 | 0.038036 | 0.0 | 6.44 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 3.04 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.04933 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 441972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441972 -389.42025 -389.42025 -80.190377 -41.366138 -15.952514 -183.25248 -389.42025 0 442000 -389.42048 -389.42048 2.1718169 24.161055 -9.6840159 -7.9615882 -389.42048 0 442100 -389.42053 -389.42053 -2.6029043 -3.3435404 -1.8444333 -2.6207393 -389.42053 0 442200 -389.42053 -389.42053 0.17759656 0.21264373 0.18894754 0.13119842 -389.42053 0 442300 -389.42053 -389.42053 0.012332126 0.04789027 -0.036800053 0.025906162 -389.42053 0 442400 -389.42053 -389.42053 -0.0011755672 0.0022216777 -0.002158434 -0.0035899452 -389.42053 0 442500 -389.42053 -389.42053 1.6730763e-05 2.384869e-05 3.1474272e-06 2.3196173e-05 -389.42053 0 442600 -389.42053 -389.42053 -1.0590752e-06 -2.5861135e-06 -7.0077292e-07 1.0966079e-07 -389.42053 0 442633 -389.42053 -389.42053 -4.3227588e-07 -3.8073799e-06 -8.4307346e-07 3.3536257e-06 -389.42053 0 Loop time of 0.653241 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420253314 -389.420527744 -389.420527744 Force two-norm initial, final = 0.229388 6.22244e-09 Force max component initial, final = 0.220855 4.58783e-09 Final line search alpha, max atom move = 1 4.58783e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5622 | 0.5622 | 0.5622 | 0.0 | 86.06 Neigh | 0.016508 | 0.016508 | 0.016508 | 0.0 | 2.53 Comm | 0.018447 | 0.018447 | 0.018447 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.05535 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 442633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442633 -389.41685 -389.41685 -32.331191 -17.03682 -0.3606605 -79.596093 -389.41685 0 442700 -389.41689 -389.41689 0.22382232 0.2964103 0.16646597 0.20859068 -389.41689 0 442800 -389.41689 -389.41689 0.79299973 1.0585377 0.56268545 0.75777602 -389.41689 0 442900 -389.41689 -389.41689 0.06625125 0.064251039 0.13081616 0.0036865537 -389.41689 0 443000 -389.41689 -389.41689 0.056765097 0.06318697 0.046667544 0.060440778 -389.41689 0 443100 -389.41689 -389.41689 5.4388572e-05 8.7051936e-05 -0.00017562744 0.00025174122 -389.41689 0 443149 -389.41689 -389.41689 -0.00012034754 -0.00023281752 -8.3750232e-05 -4.4474862e-05 -389.41689 0 Loop time of 0.528984 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416850871 -389.416890054 -389.416890054 Force two-norm initial, final = 0.0994717 4.14625e-07 Force max component initial, final = 0.0959163 2.80538e-07 Final line search alpha, max atom move = 1 2.80538e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45868 | 0.45868 | 0.45868 | 0.0 | 86.71 Neigh | 0.0090213 | 0.0090213 | 0.0090213 | 0.0 | 1.71 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 2.79 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.10 Other | | 0.04591 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 443149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443149 -389.39344 -389.39344 16.558311 10.540222 13.386193 25.748517 -389.39344 0 443200 -389.39363 -389.39363 0.03737025 0.37413652 0.026660775 -0.28868655 -389.39363 0 443300 -389.39363 -389.39363 0.0081968548 -0.0020275832 0.0061437623 0.020474385 -389.39363 0 443400 -389.39363 -389.39363 0.018253427 0.0046743098 0.035377657 0.014708315 -389.39363 0 443500 -389.39363 -389.39363 0.0018350616 0.0048212908 0.00086670203 -0.00018280789 -389.39363 0 443514 -389.39363 -389.39363 0.0039671582 0.0052902191 0.0030047111 0.0036065443 -389.39363 0 Loop time of 0.361601 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 = -389.393441738 -389.393626397 -389.393626397 Force two-norm initial, final = 0.0617791 9.48352e-06 Force max component initial, final = 0.0310265 6.37498e-06 Final line search alpha, max atom move = 1 6.37498e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30899 | 0.30899 | 0.30899 | 0.0 | 85.45 Neigh | 0.011148 | 0.011148 | 0.011148 | 0.0 | 3.08 Comm | 0.01026 | 0.01026 | 0.01026 | 0.0 | 2.84 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.10 Other | | 0.03076 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 443514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443514 -389.35309 -389.35309 63.967878 41.225959 24.144978 126.5327 -389.35309 0 443600 -389.35375 -389.35375 -8.0394238 -5.0133698 -10.721151 -8.3837506 -389.35375 0 443700 -389.35375 -389.35375 0.45449697 0.93096003 0.064363662 0.36816723 -389.35375 0 443800 -389.35375 -389.35375 0.9861632 0.81463839 1.5502113 0.59363994 -389.35375 0 443900 -389.35375 -389.35375 1.5237359 3.074656 1.4955639 0.00098790426 -389.35375 0 444000 -389.35375 -389.35375 0.17918378 0.32541453 0.3274389 -0.11530209 -389.35375 0 444091 -389.35375 -389.35375 -0.024700739 -0.02908219 -0.037598674 -0.0074213534 -389.35375 0 Loop time of 0.587914 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35309228 -389.353750867 -389.353750867 Force two-norm initial, final = 0.182404 0.000106286 Force max component initial, final = 0.152476 4.53139e-05 Final line search alpha, max atom move = 1 4.53139e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50067 | 0.50067 | 0.50067 | 0.0 | 85.16 Neigh | 0.020077 | 0.020077 | 0.020077 | 0.0 | 3.41 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 2.84 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.0498 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 444091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444091 -389.30074 -389.30074 111.11588 80.145838 32.148759 221.05306 -389.30074 0 444100 -389.30181 -389.30181 -53.955878 -75.155148 4.4031046 -91.115591 -389.30181 0 444200 -389.30212 -389.30212 -3.555544 -3.5177842 -2.4789546 -4.6698932 -389.30212 0 444300 -389.30213 -389.30213 0.87848838 0.97682923 1.2844732 0.37416276 -389.30213 0 444400 -389.30213 -389.30213 0.31945735 0.65857929 -0.25005167 0.54984442 -389.30213 0 444500 -389.30213 -389.30213 -0.0014835752 -0.00083892234 0.0032742608 -0.006886064 -389.30213 0 444600 -389.30213 -389.30213 0.0094963543 0.0096493362 0.0066820295 0.012157697 -389.30213 0 444700 -389.30213 -389.30213 -0.00037947751 -0.00041806561 -0.00038512525 -0.00033524167 -389.30213 0 444800 -389.30213 -389.30213 -4.1397268e-06 0.00023113352 -0.00019080263 -5.2750072e-05 -389.30213 0 444886 -389.30213 -389.30213 3.3799982e-08 3.8994667e-08 4.9069076e-08 1.3336202e-08 -389.30213 0 Loop time of 0.836023 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 = -389.300741739 -389.302127104 -389.302127104 Force two-norm initial, final = 0.306216 1.06895e-10 Force max component initial, final = 0.26641 5.91538e-11 Final line search alpha, max atom move = 1 5.91538e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70618 | 0.70618 | 0.70618 | 0.0 | 84.47 Neigh | 0.034271 | 0.034271 | 0.034271 | 0.0 | 4.10 Comm | 0.023843 | 0.023843 | 0.023843 | 0.0 | 2.85 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.07074 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 444886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444886 -389.25673 -389.25673 165.08671 63.514428 96.758201 334.98749 -389.25673 0 444900 -389.25789 -389.25789 -45.62724 51.356211 -53.739238 -134.49869 -389.25789 0 445000 -389.25839 -389.25839 -1.030307 -2.5460078 0.31052564 -0.85543872 -389.25839 0 445100 -389.25839 -389.25839 -0.37224442 -0.63370942 0.40215056 -0.8851744 -389.25839 0 445200 -389.25839 -389.25839 -0.23499115 -0.31528476 -0.24375949 -0.1459292 -389.25839 0 445300 -389.25839 -389.25839 -0.19351106 -0.16938266 -0.18962982 -0.22152069 -389.25839 0 445400 -389.25839 -389.25839 0.00067493146 -0.00059065011 -0.00062119693 0.0032366414 -389.25839 0 445500 -389.25839 -389.25839 -2.1502595e-07 -4.7360988e-06 -1.7482871e-06 5.8393081e-06 -389.25839 0 445600 -389.25839 -389.25839 1.2936696e-07 5.1571041e-08 2.0851999e-07 1.2800983e-07 -389.25839 0 445700 -389.25839 -389.25839 3.219296e-08 7.7599531e-08 -2.7911413e-08 4.6890761e-08 -389.25839 0 445712 -389.25839 -389.25839 7.9570364e-09 9.8098274e-09 5.8694761e-09 8.1918057e-09 -389.25839 0 Loop time of 0.857685 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256728297 -389.25839344 -389.25839344 Force two-norm initial, final = 0.438122 2.37336e-11 Force max component initial, final = 0.403812 1.18304e-11 Final line search alpha, max atom move = 1 1.18304e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72864 | 0.72864 | 0.72864 | 0.0 | 84.95 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 3.63 Comm | 0.024357 | 0.024357 | 0.024357 | 0.0 | 2.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.07256 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 445712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445712 -389.1959 -389.1959 176.83033 145.56822 45.32982 339.59295 -389.1959 0 445800 -389.19881 -389.19881 4.928488 5.1622127 0.80142122 8.8218301 -389.19881 0 445900 -389.19887 -389.19887 1.2062649 1.2936678 1.148797 1.1763299 -389.19887 0 446000 -389.19887 -389.19887 0.12736304 0.22325469 0.18335321 -0.02451878 -389.19887 0 446100 -389.19887 -389.19887 -0.42975869 -0.52365192 -0.40854953 -0.35707462 -389.19887 0 446174 -389.19887 -389.19887 -0.0054878701 -0.006558314 -0.0067776141 -0.0031276821 -389.19887 0 Loop time of 0.494067 on 1 procs for 462 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 = -389.195895875 -389.198868472 -389.198868472 Force two-norm initial, final = 0.471866 1.66388e-05 Force max component initial, final = 0.409494 8.17683e-06 Final line search alpha, max atom move = 1 8.17683e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39103 | 0.39103 | 0.39103 | 0.0 | 79.15 Neigh | 0.049045 | 0.049045 | 0.049045 | 0.0 | 9.93 Comm | 0.0154 | 0.0154 | 0.0154 | 0.0 | 3.12 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.03808 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 446174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446174 -389.13881 -389.13881 210.89819 189.39202 44.521337 398.78121 -389.13881 0 446200 -389.14209 -389.14209 15.888812 -7.9619977 26.753183 28.875252 -389.14209 0 446300 -389.14266 -389.14266 10.250099 8.0811807 11.518666 11.15045 -389.14266 0 446400 -389.14266 -389.14266 -0.17087882 -1.3090509 -0.13484655 0.93126098 -389.14266 0 446500 -389.14266 -389.14266 0.00014843662 0.00048528004 -0.0032756756 0.0032357055 -389.14266 0 446600 -389.14266 -389.14266 -1.3199259e-05 -2.7736124e-05 -3.8025734e-05 2.616408e-05 -389.14266 0 446700 -389.14266 -389.14266 -5.2006227e-09 6.8192851e-09 8.2059944e-08 -1.044811e-07 -389.14266 0 446800 -389.14266 -389.14266 2.1349045e-08 1.939424e-08 2.5547665e-08 1.910523e-08 -389.14266 0 446806 -389.14266 -389.14266 -8.8525283e-12 3.5173313e-11 1.8091728e-09 -1.8709037e-09 -389.14266 0 Loop time of 0.645933 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 = -389.13881097 -389.142664416 -389.142664416 Force two-norm initial, final = 0.557046 7.08696e-12 Force max component initial, final = 0.481054 2.25668e-12 Final line search alpha, max atom move = 1 2.25668e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54358 | 0.54358 | 0.54358 | 0.0 | 84.15 Neigh | 0.02983 | 0.02983 | 0.02983 | 0.0 | 4.62 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 2.87 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.05328 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 446806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446806 -389.09087 -389.09087 230.81254 222.97471 39.930912 429.53199 -389.09087 0 446900 -389.09514 -389.09514 -0.90101502 2.2649674 -1.3494224 -3.6185901 -389.09514 0 447000 -389.09516 -389.09516 -0.02460698 -0.2782017 0.48760435 -0.28322358 -389.09516 0 447100 -389.09517 -389.09517 -1.2093456 -1.1879012 -1.2386683 -1.2014674 -389.09517 0 447200 -389.09517 -389.09517 -0.46774951 -0.4803844 -0.37926377 -0.54360035 -389.09517 0 447300 -389.09517 -389.09517 -0.050375388 -0.05704069 -0.05150712 -0.042578352 -389.09517 0 447400 -389.09517 -389.09517 -2.1943712e-05 3.5342507e-05 7.6840334e-05 -0.00017801398 -389.09517 0 447500 -389.09517 -389.09517 -7.0691331e-07 -5.1339619e-07 -5.7558003e-07 -1.0317637e-06 -389.09517 0 447600 -389.09517 -389.09517 -5.3332502e-09 -8.7311281e-09 4.5692009e-08 -5.2960631e-08 -389.09517 0 447646 -389.09517 -389.09517 -1.6290699e-08 -2.0301751e-08 -1.3074514e-08 -1.5495832e-08 -389.09517 0 Loop time of 0.859437 on 1 procs for 840 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090868428 -389.095166341 -389.095166341 Force two-norm initial, final = 0.605383 3.72142e-11 Force max component initial, final = 0.518404 2.45128e-11 Final line search alpha, max atom move = 1 2.45128e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73678 | 0.73678 | 0.73678 | 0.0 | 85.73 Neigh | 0.023487 | 0.023487 | 0.023487 | 0.0 | 2.73 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 2.84 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.07375 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 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 : 447646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447646 -389.05546 -389.05546 232.21422 238.16996 32.7461 425.7266 -389.05546 0 447700 -389.05936 -389.05936 5.7482165 -31.97219 40.274653 8.9421866 -389.05936 0 447800 -389.05951 -389.05951 -9.8990408 -9.274131 -10.779707 -9.6432844 -389.05951 0 447900 -389.05951 -389.05951 0.78698909 1.1331266 0.48043578 0.74740491 -389.05951 0 448000 -389.05951 -389.05951 -0.065614477 -0.079926152 -0.052479425 -0.064437854 -389.05951 0 448100 -389.05951 -389.05951 -0.00046316388 -0.00040889166 -0.0005131848 -0.00046741519 -389.05951 0 448200 -389.05951 -389.05951 3.5117692e-08 4.2898589e-07 4.159066e-07 -7.3953941e-07 -389.05951 0 448300 -389.05951 -389.05951 4.2006043e-10 1.6594051e-09 -1.1266207e-09 7.2739695e-10 -389.05951 0 448339 -389.05951 -389.05951 -1.2086184e-09 -1.2819775e-09 -1.2185383e-09 -1.1253394e-09 -389.05951 0 Loop time of 0.719682 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 = -389.055458282 -389.059513218 -389.059513218 Force two-norm initial, final = 0.606217 2.91449e-12 Force max component initial, final = 0.514103 1.54873e-12 Final line search alpha, max atom move = 1 1.54873e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60709 | 0.60709 | 0.60709 | 0.0 | 84.36 Neigh | 0.030905 | 0.030905 | 0.030905 | 0.0 | 4.29 Comm | 0.020626 | 0.020626 | 0.020626 | 0.0 | 2.87 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.10 Other | | 0.06023 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 448339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448339 -389.03298 -389.03298 212.66448 228.5298 24.444996 385.01865 -389.03298 0 448400 -389.03585 -389.03585 -20.033095 -37.693821 -22.834477 0.42901305 -389.03585 0 448500 -389.03602 -389.03602 -8.4329215 -13.713231 -3.5841496 -8.0013837 -389.03602 0 448600 -389.03607 -389.03607 -5.4127074 -2.1341843 -8.2956477 -5.8082903 -389.03607 0 448700 -389.03611 -389.03611 0.058140689 0.03913149 -0.30712604 0.44241661 -389.03611 0 448800 -389.03611 -389.03611 -0.19151299 0.024372328 -0.85177836 0.25286707 -389.03611 0 448900 -389.03611 -389.03611 0.0025838315 0.010879528 -0.020772688 0.017644654 -389.03611 0 449000 -389.03611 -389.03611 0.080329281 0.096369258 0.044267695 0.10035089 -389.03611 0 449100 -389.03611 -389.03611 0.024133564 0.023406807 0.027934521 0.021059363 -389.03611 0 449200 -389.03611 -389.03611 2.5635922e-05 7.522863e-05 -2.6105391e-05 2.7784529e-05 -389.03611 0 449300 -389.03611 -389.03611 -7.2128841e-08 -7.2887895e-08 -7.8989863e-08 -6.4508765e-08 -389.03611 0 449400 -389.03611 -389.03611 -3.8045812e-09 -3.5103147e-08 2.2880925e-08 8.0847749e-10 -389.03611 0 449479 -389.03611 -389.03611 2.2500561e-09 2.1347705e-09 2.9110374e-09 1.7043605e-09 -389.03611 0 Loop time of 1.24896 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032983923 -389.036105962 -389.036105962 Force two-norm initial, final = 0.553535 5.14345e-12 Force max component initial, final = 0.465218 3.52017e-12 Final line search alpha, max atom move = 1 3.52017e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0036 | 1.0036 | 1.0036 | 0.0 | 80.36 Neigh | 0.10605 | 0.10605 | 0.10605 | 0.0 | 8.49 Comm | 0.038064 | 0.038064 | 0.038064 | 0.0 | 3.05 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.10 Other | | 0.09972 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 222 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449479 -389.02129 -389.02129 172.72848 191.50476 16.086276 310.59441 -389.02129 0 449500 -389.02269 -389.02269 -36.799863 -63.194171 -23.817566 -23.387851 -389.02269 0 449600 -389.02311 -389.02311 1.8384468 8.3451078 4.1201796 -6.9499469 -389.02311 0 449700 -389.02313 -389.02313 -0.14424711 -1.4419861 1.6597081 -0.65046334 -389.02313 0 449800 -389.02313 -389.02313 1.5661585 1.7867327 1.5966808 1.315062 -389.02313 0 449900 -389.02313 -389.02313 0.011194818 0.012558367 0.011105373 0.0099207135 -389.02313 0 450000 -389.02313 -389.02313 0.00071678762 0.00077705012 0.00052739837 0.00084591437 -389.02313 0 450100 -389.02313 -389.02313 1.5408441e-06 1.8463874e-06 -1.5706605e-07 2.9332109e-06 -389.02313 0 450200 -389.02313 -389.02313 -6.2117278e-08 -6.856048e-08 1.0736808e-07 -2.2515943e-07 -389.02313 0 450300 -389.02313 -389.02313 -2.6636673e-09 -1.2197778e-09 -4.5075964e-09 -2.2636277e-09 -389.02313 0 450321 -389.02313 -389.02313 -4.4489652e-10 -5.4862981e-09 -2.9092706e-09 7.0608791e-09 -389.02313 0 Loop time of 0.846408 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.021286252 -389.023127407 -389.023127407 Force two-norm initial, final = 0.449126 1.15669e-11 Force max component initial, final = 0.375493 8.5359e-12 Final line search alpha, max atom move = 1 8.5359e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7101 | 0.7101 | 0.7101 | 0.0 | 83.90 Neigh | 0.041801 | 0.041801 | 0.041801 | 0.0 | 4.94 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 2.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.06885 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 94 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 : 450321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450321 -389.01719 -389.01719 118.88506 132.49795 8.7550577 215.40217 -389.01719 0 450400 -389.01791 -389.01791 -0.16467028 0.3613451 0.0017397756 -0.85709572 -389.01791 0 450500 -389.01792 -389.01792 -0.29359389 -0.21685599 -0.31232021 -0.35160546 -389.01792 0 450600 -389.01792 -389.01792 -0.36935129 -0.20432288 -0.51520667 -0.38852433 -389.01792 0 450700 -389.01792 -389.01792 0.10247601 0.032502089 0.31171968 -0.036793743 -389.01792 0 450800 -389.01792 -389.01792 -0.0066170056 -0.0044568767 -0.0046464668 -0.010747673 -389.01792 0 450900 -389.01792 -389.01792 -0.0012068976 -0.0023852398 -0.0019800566 0.00074460368 -389.01792 0 450910 -389.01792 -389.01792 -0.0029544128 -0.010285718 -0.015701095 0.017123575 -389.01792 0 Loop time of 0.616708 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 = -389.017187673 -389.017918926 -389.017918926 Force two-norm initial, final = 0.309708 3.17366e-05 Force max component initial, final = 0.260522 2.07098e-05 Final line search alpha, max atom move = 1 2.07098e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51741 | 0.51741 | 0.51741 | 0.0 | 83.90 Neigh | 0.029872 | 0.029872 | 0.029872 | 0.0 | 4.84 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 2.89 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.0509 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 450910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450910 -389.01824 -389.01824 57.504115 59.233139 2.3173459 110.96186 -389.01824 0 451000 -389.01835 -389.01835 -0.7020265 0.32139377 -1.1861957 -1.2412776 -389.01835 0 451100 -389.01835 -389.01835 -0.35187289 -0.63899229 -0.21100705 -0.20561934 -389.01835 0 451200 -389.01835 -389.01835 -0.54288041 -0.67576917 -1.0812401 0.12836802 -389.01835 0 451300 -389.01835 -389.01835 -0.010821631 -0.04690928 0.00064046489 0.013803921 -389.01835 0 451400 -389.01835 -389.01835 -0.022124332 -0.02581627 -0.021891278 -0.018665449 -389.01835 0 451500 -389.01835 -389.01835 -0.00077434004 0.0006327195 -0.002025367 -0.00093037263 -389.01835 0 451553 -389.01835 -389.01835 0.0078048651 0.0056073701 0.010053455 0.0077537706 -389.01835 0 Loop time of 0.640745 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018238656 -389.018348377 -389.018348377 Force two-norm initial, final = 0.152843 1.6968e-05 Force max component initial, final = 0.134242 1.21649e-05 Final line search alpha, max atom move = 1 1.21649e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55924 | 0.55924 | 0.55924 | 0.0 | 87.28 Neigh | 0.0096157 | 0.0096157 | 0.0096157 | 0.0 | 1.50 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 2.70 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.05383 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 451553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451553 -389.02338 -389.02338 -6.4773601 -19.78835 -2.9962304 3.3525005 -389.02338 0 451600 -389.02346 -389.02346 -0.002623682 0.17741235 -0.24215849 0.056875087 -389.02346 0 451700 -389.02346 -389.02346 -0.012792188 -0.01205983 -0.011924439 -0.014392295 -389.02346 0 451800 -389.02346 -389.02346 -0.00037997218 -0.00023833208 -0.00042255505 -0.00047902941 -389.02346 0 451887 -389.02346 -389.02346 4.2459129e-05 8.6091765e-05 3.6530174e-05 4.7554469e-06 -389.02346 0 Loop time of 0.317922 on 1 procs for 334 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 = -389.023382788 -389.023457219 -389.023457219 Force two-norm initial, final = 0.0358952 1.19242e-07 Force max component initial, final = 0.0239428 1.04165e-07 Final line search alpha, max atom move = 1 1.04165e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27966 | 0.27966 | 0.27966 | 0.0 | 87.96 Neigh | 0.002599 | 0.002599 | 0.002599 | 0.0 | 0.82 Comm | 0.0084624 | 0.0084624 | 0.0084624 | 0.0 | 2.66 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.10 Other | | 0.02684 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 451887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451887 -389.03302 -389.03302 -68.349989 -95.544739 -6.7608236 -102.7444 -389.03302 0 451900 -389.03346 -389.03346 -16.492516 -58.416096 -20.674456 29.613004 -389.03346 0 452000 -389.0336 -389.0336 -7.692179 -9.5461262 -10.641807 -2.888604 -389.0336 0 452100 -389.03361 -389.03361 0.0096038731 0.020969346 -0.080731712 0.088573985 -389.03361 0 452200 -389.03361 -389.03361 -0.043748181 -0.033185154 -0.078920042 -0.019139347 -389.03361 0 452300 -389.03361 -389.03361 9.0352105e-05 0.00010833066 8.6557627e-05 7.616803e-05 -389.03361 0 452400 -389.03361 -389.03361 5.4297348e-08 1.0419976e-06 -8.0586632e-07 -7.3239269e-08 -389.03361 0 452493 -389.03361 -389.03361 1.6803209e-07 2.031334e-07 1.022689e-07 1.9869397e-07 -389.03361 0 Loop time of 0.616404 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 = -389.033018671 -389.033608211 -389.033608211 Force two-norm initial, final = 0.179868 3.66268e-10 Force max component initial, final = 0.12431 2.45747e-10 Final line search alpha, max atom move = 1 2.45747e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52592 | 0.52592 | 0.52592 | 0.0 | 85.32 Neigh | 0.021468 | 0.021468 | 0.021468 | 0.0 | 3.48 Comm | 0.017337 | 0.017337 | 0.017337 | 0.0 | 2.81 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.10 Other | | 0.05093 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 452493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452493 -389.04874 -389.04874 -124.58802 -161.17464 -10.244297 -202.34512 -389.04874 0 452500 -389.04962 -389.04962 7.1380528 9.7601955 10.980213 0.67375013 -389.04962 0 452600 -389.05025 -389.05025 22.781141 23.04846 23.457277 21.837686 -389.05025 0 452700 -389.05026 -389.05026 -0.45676291 0.67667394 -2.2485852 0.20162256 -389.05026 0 452800 -389.05026 -389.05026 -0.051408881 -0.024993234 0.099895123 -0.22912853 -389.05026 0 452900 -389.05026 -389.05026 0.0017311245 -0.0029442926 0.016901842 -0.0087641754 -389.05026 0 453000 -389.05026 -389.05026 -0.00022788456 -0.00042444647 -0.00018350168 -7.5705529e-05 -389.05026 0 453100 -389.05026 -389.05026 6.2597911e-06 1.0550499e-05 -6.8625238e-05 7.6854113e-05 -389.05026 0 453106 -389.05026 -389.05026 7.5931932e-06 -1.3118025e-05 -0.00015261638 0.00018851398 -389.05026 0 Loop time of 0.627395 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 = -389.048737951 -389.050256527 -389.050256527 Force two-norm initial, final = 0.325768 2.94354e-07 Force max component initial, final = 0.244769 2.28033e-07 Final line search alpha, max atom move = 1 2.28033e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51859 | 0.51859 | 0.51859 | 0.0 | 82.66 Neigh | 0.039764 | 0.039764 | 0.039764 | 0.0 | 6.34 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 2.91 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.09 Other | | 0.05009 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 453106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453106 -389.07271 -389.07271 -171.3111 -209.79143 -14.670426 -289.47145 -389.07271 0 453200 -389.07528 -389.07528 1.2994909 8.4347682 -2.7381704 -1.798125 -389.07528 0 453300 -389.07533 -389.07533 0.1482153 0.14012273 -1.1894045 1.4939276 -389.07533 0 453400 -389.07533 -389.07533 -0.17240772 0.48026248 -0.048854732 -0.94863091 -389.07533 0 453500 -389.07533 -389.07533 0.047322379 0.032207479 0.077067437 0.03269222 -389.07533 0 453600 -389.07533 -389.07533 0.034821326 0.03939025 0.024070714 0.041003013 -389.07533 0 453700 -389.07533 -389.07533 0.00076157344 0.00057555602 0.00087416094 0.00083500337 -389.07533 0 453800 -389.07533 -389.07533 5.7696357e-06 6.5473207e-06 4.7739154e-06 5.9876709e-06 -389.07533 0 453900 -389.07533 -389.07533 -1.8635277e-08 5.2120199e-08 -1.0528144e-07 -2.7445885e-09 -389.07533 0 453966 -389.07533 -389.07533 2.2789269e-09 3.9839875e-09 1.0420565e-08 -7.5677722e-09 -389.07533 0 Loop time of 0.86243 on 1 procs for 860 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072713086 -389.075328686 -389.075328686 Force two-norm initial, final = 0.448088 1.96551e-11 Force max component initial, final = 0.350048 1.25936e-11 Final line search alpha, max atom move = 1 1.25936e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73329 | 0.73329 | 0.73329 | 0.0 | 85.03 Neigh | 0.031733 | 0.031733 | 0.031733 | 0.0 | 3.68 Comm | 0.024608 | 0.024608 | 0.024608 | 0.0 | 2.85 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.10 Other | | 0.07181 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 453966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453966 -389.1067 -389.1067 -205.52349 -236.7228 -20.544178 -359.30349 -389.1067 0 454000 -389.10988 -389.10988 -41.14375 -90.019687 4.2916508 -37.703215 -389.10988 0 454100 -389.11026 -389.11026 -3.3757269 -5.0542591 -4.8101335 -0.26278813 -389.11026 0 454200 -389.11026 -389.11026 0.6195672 0.96576907 0.91306246 -0.02012992 -389.11026 0 454300 -389.11026 -389.11026 0.3003656 -0.042927764 0.06018614 0.88383843 -389.11026 0 454400 -389.11026 -389.11026 -0.17623809 -0.13055399 -0.0008414562 -0.39731883 -389.11026 0 454500 -389.11026 -389.11026 -0.034916846 0.075176845 -0.08330653 -0.096620852 -389.11026 0 454600 -389.11026 -389.11026 0.14725848 0.1717458 0.14070868 0.12932095 -389.11026 0 454700 -389.11026 -389.11026 0.0045003449 0.01694239 -0.010296108 0.0068547531 -389.11026 0 454800 -389.11026 -389.11026 5.4185199e-06 -3.0307395e-05 1.6217031e-05 3.0345924e-05 -389.11026 0 454900 -389.11026 -389.11026 1.2163433e-06 -9.8866789e-06 -6.9899312e-06 2.052564e-05 -389.11026 0 455000 -389.11026 -389.11026 -2.8552784e-09 1.3381364e-09 -5.459699e-09 -4.4442725e-09 -389.11026 0 455053 -389.11026 -389.11026 -1.2857642e-09 4.5861972e-09 -2.8116155e-09 -5.6318742e-09 -389.11026 0 Loop time of 1.06977 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106704673 -389.110264572 -389.110264572 Force two-norm initial, final = 0.538432 1.13783e-11 Force max component initial, final = 0.434307 6.80752e-12 Final line search alpha, max atom move = 1 6.80752e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92423 | 0.92423 | 0.92423 | 0.0 | 86.40 Neigh | 0.026365 | 0.026365 | 0.026365 | 0.0 | 2.46 Comm | 0.029239 | 0.029239 | 0.029239 | 0.0 | 2.73 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.10 Other | | 0.08864 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 455053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455053 -389.15094 -389.15094 -224.42311 -239.50807 -27.281947 -406.47932 -389.15094 0 455100 -389.15477 -389.15477 44.029877 75.804618 73.430263 -17.145252 -389.15477 0 455200 -389.15499 -389.15499 0.91918583 1.4014791 1.3900893 -0.034010896 -389.15499 0 455300 -389.15499 -389.15499 -0.13424268 -0.39399769 -0.10510783 0.09637748 -389.15499 0 455400 -389.15499 -389.15499 0.0054325583 -0.012742306 0.021792563 0.0072474173 -389.15499 0 455500 -389.15499 -389.15499 1.2860848e-05 3.0969694e-05 1.0036728e-05 -2.423876e-06 -389.15499 0 455575 -389.15499 -389.15499 -1.9440714e-08 -2.1193076e-08 -6.4928837e-09 -3.0636183e-08 -389.15499 0 Loop time of 0.541429 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 = -389.150943154 -389.154990662 -389.154990662 Force two-norm initial, final = 0.59007 7.75506e-11 Force max component initial, final = 0.491088 3.70141e-11 Final line search alpha, max atom move = 1 3.70141e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4509 | 0.4509 | 0.4509 | 0.0 | 83.28 Neigh | 0.030661 | 0.030661 | 0.030661 | 0.0 | 5.66 Comm | 0.015706 | 0.015706 | 0.015706 | 0.0 | 2.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.04352 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 455575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455575 -389.20331 -389.20331 -225.38677 -219.16829 -32.236235 -424.75578 -389.20331 0 455600 -389.20681 -389.20681 4.6574182 7.5845015 -16.923541 23.311294 -389.20681 0 455700 -389.20721 -389.20721 6.836776 19.37928 -21.110626 22.241675 -389.20721 0 455800 -389.20722 -389.20722 -0.0054246494 -0.21326487 -0.20895304 0.40594397 -389.20722 0 455900 -389.20722 -389.20722 0.73093853 0.64311663 0.93498967 0.61470929 -389.20722 0 456000 -389.20722 -389.20722 0.03248566 0.042197282 0.015082669 0.04017703 -389.20722 0 456100 -389.20722 -389.20722 8.9249442e-05 -1.6090546e-06 6.9717974e-05 0.00019963941 -389.20722 0 456200 -389.20722 -389.20722 2.0671264e-06 1.3290794e-06 6.283944e-07 4.2439053e-06 -389.20722 0 456300 -389.20722 -389.20722 1.7183539e-08 -1.7067578e-07 -2.967775e-07 5.190039e-07 -389.20722 0 456400 -389.20722 -389.20722 2.0381154e-08 1.9939014e-08 2.5366972e-08 1.5837476e-08 -389.20722 0 456425 -389.20722 -389.20722 -6.2581225e-09 -3.1957414e-09 -6.8512702e-09 -8.7273558e-09 -389.20722 0 Loop time of 0.885348 on 1 procs for 850 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 = -389.203307268 -389.207223311 -389.207223311 Force two-norm initial, final = 0.59763 1.53601e-11 Force max component initial, final = 0.512904 1.05392e-11 Final line search alpha, max atom move = 1 1.05392e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75336 | 0.75336 | 0.75336 | 0.0 | 85.09 Neigh | 0.031833 | 0.031833 | 0.031833 | 0.0 | 3.60 Comm | 0.02476 | 0.02476 | 0.02476 | 0.0 | 2.80 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.07436 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 456425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456425 -389.25925 -389.25925 -209.8672 -182.4538 -33.703072 -413.44472 -389.25925 0 456500 -389.26243 -389.26243 9.6145878 17.051677 9.9072896 1.8847971 -389.26243 0 456600 -389.26252 -389.26252 -0.25299847 -0.11770039 -0.30897622 -0.33231879 -389.26252 0 456700 -389.26252 -389.26252 -0.30956344 -0.13027572 -0.19490363 -0.60351099 -389.26252 0 456800 -389.26252 -389.26252 0.012297048 0.29673545 0.68936265 -0.94920696 -389.26252 0 456900 -389.26252 -389.26252 0.0029528551 0.0017156841 0.010194742 -0.0030518607 -389.26252 0 457000 -389.26252 -389.26252 0.001416949 0.0031671856 0.0081906308 -0.0071069693 -389.26252 0 457100 -389.26252 -389.26252 0.00077150991 0.0008514802 0.0011732702 0.00028977935 -389.26252 0 457200 -389.26252 -389.26252 8.1600565e-07 7.8877112e-07 8.4108981e-07 8.1815602e-07 -389.26252 0 457231 -389.26252 -389.26252 1.0499947e-06 1.0251264e-06 1.0577425e-06 1.0671152e-06 -389.26252 0 Loop time of 0.862168 on 1 procs for 806 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259248709 -389.262516267 -389.262516267 Force two-norm initial, final = 0.564568 2.20245e-09 Force max component initial, final = 0.499001 1.28806e-09 Final line search alpha, max atom move = 1 1.28806e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72414 | 0.72414 | 0.72414 | 0.0 | 83.99 Neigh | 0.041067 | 0.041067 | 0.041067 | 0.0 | 4.76 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 2.85 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.09 Other | | 0.07144 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 457231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457231 -389.31269 -389.31269 -182.4611 -139.84518 -31.161583 -376.37655 -389.31269 0 457300 -389.31495 -389.31495 -3.474153 6.8331755 13.629993 -30.885627 -389.31495 0 457400 -389.31505 -389.31505 -0.55987496 0.53922134 -0.74023152 -1.4786147 -389.31505 0 457500 -389.31505 -389.31505 0.10410277 -0.11732093 0.17235696 0.25727227 -389.31505 0 457600 -389.31505 -389.31505 0.17302301 0.10757812 0.1930462 0.21844471 -389.31505 0 457700 -389.31505 -389.31505 0.0097339927 0.0091999489 0.011374838 0.0086271913 -389.31505 0 457800 -389.31505 -389.31505 7.118657e-05 0.00017251932 -0.00057472918 0.00061576957 -389.31505 0 457900 -389.31505 -389.31505 0.00016641843 0.00013578789 0.0001293922 0.00023407521 -389.31505 0 458000 -389.31505 -389.31505 1.9374463e-07 2.520512e-07 3.0040897e-07 2.8773725e-08 -389.31505 0 458058 -389.31505 -389.31505 2.20422e-08 3.0717069e-09 3.1587342e-08 3.1467553e-08 -389.31505 0 Loop time of 0.838864 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312690874 -389.31504626 -389.31504626 Force two-norm initial, final = 0.50038 5.56454e-11 Force max component initial, final = 0.454067 3.809e-11 Final line search alpha, max atom move = 1 3.809e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71845 | 0.71845 | 0.71845 | 0.0 | 85.65 Neigh | 0.026159 | 0.026159 | 0.026159 | 0.0 | 3.12 Comm | 0.023413 | 0.023413 | 0.023413 | 0.0 | 2.79 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.09 Other | | 0.0699 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 458058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458058 -389.35727 -389.35727 -147.45054 -99.201596 -24.508062 -318.64195 -389.35727 0 458100 -389.35853 -389.35853 3.8458258 11.031264 10.335269 -9.8290559 -389.35853 0 458200 -389.35869 -389.35869 -6.4636963 -6.9219343 -12.229946 -0.23920893 -389.35869 0 458300 -389.35869 -389.35869 -3.4314143 -6.5293502 -0.69165243 -3.0732403 -389.35869 0 458400 -389.3587 -389.3587 -1.5696356 -2.6487817 0.13984809 -2.1999731 -389.3587 0 458500 -389.3587 -389.3587 -0.55319873 -0.24753048 -0.32596126 -1.0861045 -389.3587 0 458600 -389.3587 -389.3587 -0.87024953 -1.3136354 -1.4858298 0.18871653 -389.3587 0 458700 -389.3587 -389.3587 -0.39841765 -0.20877897 -0.40704817 -0.5794258 -389.3587 0 458800 -389.3587 -389.3587 -0.0053626577 -0.0033694497 -0.015640394 0.0029218705 -389.3587 0 458900 -389.3587 -389.3587 -0.0001446349 -9.4620391e-05 -0.00090488847 0.00056560416 -389.3587 0 459000 -389.3587 -389.3587 -1.4355516e-08 6.6246611e-08 7.0096897e-09 -1.1632285e-07 -389.3587 0 459100 -389.3587 -389.3587 -4.23327e-08 -2.64032e-08 -5.3547426e-08 -4.7047474e-08 -389.3587 0 459200 -389.3587 -389.3587 -1.211334e-08 5.8794324e-09 -2.7415901e-08 -1.480355e-08 -389.3587 0 459259 -389.3587 -389.3587 1.7107786e-10 2.3684575e-10 5.7404175e-10 -2.9765391e-10 -389.3587 0 Loop time of 1.2219 on 1 procs for 1201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35727432 -389.35870285 -389.35870285 Force two-norm initial, final = 0.413786 1.35213e-12 Force max component initial, final = 0.384279 6.92044e-13 Final line search alpha, max atom move = 1 6.92044e-13 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 85.19 Neigh | 0.043218 | 0.043218 | 0.043218 | 0.0 | 3.54 Comm | 0.034583 | 0.034583 | 0.034583 | 0.0 | 2.83 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.09 Other | | 0.1018 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459259 -389.38752 -389.38752 -108.10921 -64.483028 -14.265023 -245.57958 -389.38752 0 459300 -389.38814 -389.38814 2.9918359 5.1814475 2.1517276 1.6423324 -389.38814 0 459400 -389.38819 -389.38819 1.7789506 2.703575 1.9577825 0.67549431 -389.38819 0 459500 -389.38819 -389.38819 1.0832393 2.1894381 1.8697293 -0.80944935 -389.38819 0 459600 -389.38819 -389.38819 0.43704951 -0.19527697 1.8396157 -0.33319017 -389.38819 0 459700 -389.38819 -389.38819 -0.0034956765 0.029773755 -0.078919755 0.03865897 -389.38819 0 459800 -389.38819 -389.38819 -0.0057903304 -0.01043533 -0.0064922961 -0.00044336531 -389.38819 0 459900 -389.38819 -389.38819 -0.010272135 -0.006833235 -0.0062787101 -0.017704459 -389.38819 0 460000 -389.38819 -389.38819 -0.0041624502 -0.0047844516 -0.0036553348 -0.0040475642 -389.38819 0 460050 -389.38819 -389.38819 -3.4772035e-05 -1.9034492e-05 -5.4233956e-05 -3.1047657e-05 -389.38819 0 Loop time of 0.80077 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.387524043 -389.388193931 -389.388193931 Force two-norm initial, final = 0.312023 3.42689e-07 Force max component initial, final = 0.296085 7.35439e-08 Final line search alpha, max atom move = 0.5 3.67719e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69122 | 0.69122 | 0.69122 | 0.0 | 86.32 Neigh | 0.019886 | 0.019886 | 0.019886 | 0.0 | 2.48 Comm | 0.02224 | 0.02224 | 0.02224 | 0.0 | 2.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.09 Other | | 0.06653 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460050 -389.39967 -389.39967 -67.005236 -38.53516 -1.9252488 -160.5553 -389.39967 0 460100 -389.39984 -389.39984 8.1912377 -12.501879 26.813509 10.262083 -389.39984 0 460200 -389.39986 -389.39986 0.023572987 0.30768545 0.31387008 -0.55083657 -389.39986 0 460300 -389.39986 -389.39986 -0.0070805474 -0.12777612 0.077813946 0.028720528 -389.39986 0 460400 -389.39986 -389.39986 -0.00086817258 -0.00082418311 -0.00095807662 -0.000822258 -389.39986 0 460500 -389.39986 -389.39986 5.7724346e-09 6.3240401e-08 1.719361e-08 -6.3116707e-08 -389.39986 0 460600 -389.39986 -389.39986 1.3534654e-08 1.4688007e-08 5.2751362e-08 -2.6835407e-08 -389.39986 0 460700 -389.39986 -389.39986 -4.5911123e-09 2.1878427e-09 -2.4746463e-09 -1.3486533e-08 -389.39986 0 460776 -389.39986 -389.39986 -1.4334646e-09 -8.2792997e-10 -9.0294537e-10 -2.5695184e-09 -389.39986 0 Loop time of 0.747692 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399666629 -389.39985534 -389.39985534 Force two-norm initial, final = 0.200409 3.79339e-12 Force max component initial, final = 0.193538 3.09763e-12 Final line search alpha, max atom move = 1 3.09763e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64356 | 0.64356 | 0.64356 | 0.0 | 86.07 Neigh | 0.019295 | 0.019295 | 0.019295 | 0.0 | 2.58 Comm | 0.020749 | 0.020749 | 0.020749 | 0.0 | 2.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06324 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 460776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460776 -389.39191 -389.39191 -22.109996 -14.188291 11.674499 -63.816195 -389.39191 0 460800 -389.39196 -389.39196 -11.421105 -7.8203816 -15.142468 -11.300466 -389.39196 0 460900 -389.39196 -389.39196 -0.17750742 -0.36839065 -0.12582291 -0.038308715 -389.39196 0 461000 -389.39196 -389.39196 -0.052451902 -0.045983035 -0.065194192 -0.046178478 -389.39196 0 461009 -389.39196 -389.39196 0.032076934 0.034749008 0.026605554 0.034876241 -389.39196 0 Loop time of 0.228474 on 1 procs for 233 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391913668 -389.39195976 -389.39195976 Force two-norm initial, final = 0.0835062 7.52783e-05 Force max component initial, final = 0.0769172 4.2038e-05 Final line search alpha, max atom move = 1 4.2038e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19861 | 0.19861 | 0.19861 | 0.0 | 86.93 Neigh | 0.0046046 | 0.0046046 | 0.0046046 | 0.0 | 2.02 Comm | 0.0061541 | 0.0061541 | 0.0061541 | 0.0 | 2.69 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.09 Other | | 0.01883 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 461009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461009 -389.36463 -389.36463 26.590721 15.718362 25.146811 38.906989 -389.36463 0 461100 -389.36491 -389.36491 3.6156659 6.42554 2.5026045 1.9188532 -389.36491 0 461200 -389.36491 -389.36491 0.020999419 -0.14091476 0.037159775 0.16675324 -389.36491 0 461300 -389.36491 -389.36491 -0.029673533 -0.027390786 -0.031027037 -0.030602776 -389.36491 0 461400 -389.36491 -389.36491 -0.0048952562 -0.0080782577 -0.0030083887 -0.0035991221 -389.36491 0 461500 -389.36491 -389.36491 -8.3529149e-06 7.3502822e-05 -7.5976229e-05 -2.2585338e-05 -389.36491 0 461532 -389.36491 -389.36491 -1.6367891e-05 -3.8810897e-05 6.9093177e-07 -1.0983709e-05 -389.36491 0 Loop time of 0.525005 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 = -389.364630331 -389.364913121 -389.364913121 Force two-norm initial, final = 0.0836441 5.11815e-08 Force max component initial, final = 0.0468929 4.67812e-08 Final line search alpha, max atom move = 1 4.67812e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45413 | 0.45413 | 0.45413 | 0.0 | 86.50 Neigh | 0.011798 | 0.011798 | 0.011798 | 0.0 | 2.25 Comm | 0.014413 | 0.014413 | 0.014413 | 0.0 | 2.75 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04405 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 461532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461532 -389.32059 -389.32059 75.888085 50.00897 36.616993 141.03829 -389.32059 0 461600 -389.32147 -389.32147 0.50412309 -2.0590127 -1.0456429 4.6170249 -389.32147 0 461700 -389.32148 -389.32148 -1.1104503 -1.1972946 -0.91982861 -1.2142278 -389.32148 0 461800 -389.32148 -389.32148 -0.48849153 -0.31318677 -0.521888 -0.63039981 -389.32148 0 461900 -389.32148 -389.32148 -0.089725623 -0.17386903 -0.099158448 0.0038506087 -389.32148 0 462000 -389.32148 -389.32148 1.5140348e-05 0.0052980824 0.0010390363 -0.0062916976 -389.32148 0 462100 -389.32148 -389.32148 -0.00012132348 -0.0001314508 -0.00011432502 -0.00011819462 -389.32148 0 462200 -389.32148 -389.32148 -3.2627179e-08 8.2691148e-07 -1.4836557e-06 5.5886264e-07 -389.32148 0 462300 -389.32148 -389.32148 -1.6591122e-07 -1.8313245e-07 -1.4231258e-07 -1.7228863e-07 -389.32148 0 462326 -389.32148 -389.32148 -6.3441505e-10 -6.0859016e-10 -1.3695003e-09 7.4845284e-11 -389.32148 0 Loop time of 0.795385 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320589172 -389.321475862 -389.321475862 Force two-norm initial, final = 0.208085 7.78801e-12 Force max component initial, final = 0.169998 1.6565e-12 Final line search alpha, max atom move = 1 1.6565e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.682 | 0.682 | 0.682 | 0.0 | 85.74 Neigh | 0.024627 | 0.024627 | 0.024627 | 0.0 | 3.10 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 2.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.06581 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 462326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462326 -389.26476 -389.26476 123.56398 88.602446 44.917643 237.17185 -389.26476 0 462400 -389.26652 -389.26652 -2.5786774 -8.128386 -23.168298 23.560652 -389.26652 0 462500 -389.26655 -389.26655 0.17662475 0.31802521 0.032893309 0.17895572 -389.26655 0 462600 -389.26655 -389.26655 0.20027049 0.13673828 0.10069469 0.36337852 -389.26655 0 462700 -389.26655 -389.26655 0.76012081 0.65074878 0.57730699 1.0523067 -389.26655 0 462800 -389.26655 -389.26655 0.0062634871 0.0066504217 0.0049648623 0.0071751772 -389.26655 0 462900 -389.26655 -389.26655 -1.7382004e-05 -2.5545015e-05 -3.2085934e-05 5.4849367e-06 -389.26655 0 463000 -389.26655 -389.26655 -1.7254049e-06 -3.3743131e-06 -1.1515751e-06 -6.503266e-07 -389.26655 0 463100 -389.26655 -389.26655 -7.2511084e-08 1.0295031e-08 -6.8955249e-08 -1.5887303e-07 -389.26655 0 463155 -389.26655 -389.26655 2.52131e-09 4.5188618e-10 1.4258109e-08 -7.1460649e-09 -389.26655 0 Loop time of 0.82508 on 1 procs for 829 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 = -389.26475776 -389.266546576 -389.266546576 Force two-norm initial, final = 0.333672 2.09497e-11 Force max component initial, final = 0.285916 1.71935e-11 Final line search alpha, max atom move = 1 1.71935e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70803 | 0.70803 | 0.70803 | 0.0 | 85.81 Neigh | 0.025369 | 0.025369 | 0.025369 | 0.0 | 3.07 Comm | 0.022688 | 0.022688 | 0.022688 | 0.0 | 2.75 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.06804 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 463155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463155 -389.20361 -389.20361 168.77415 134.04134 49.598788 322.68233 -389.20361 0 463200 -389.20636 -389.20636 -50.098105 -46.87529 -1.7519061 -101.66712 -389.20636 0 463300 -389.20647 -389.20647 1.6700402 1.4144919 1.9424254 1.6532033 -389.20647 0 463400 -389.20647 -389.20647 -0.67793865 -0.52593194 -0.46746952 -1.0404145 -389.20647 0 463500 -389.20647 -389.20647 -0.046542243 -0.1245114 -0.24222195 0.22710662 -389.20647 0 463600 -389.20647 -389.20647 -0.0039237938 0.072011057 0.12265293 -0.20643537 -389.20647 0 463700 -389.20647 -389.20647 0.0056762695 0.0066973664 0.0029729218 0.0073585203 -389.20647 0 463800 -389.20647 -389.20647 3.3853565e-06 -1.2565759e-05 3.0572434e-05 -7.8506049e-06 -389.20647 0 463900 -389.20647 -389.20647 4.4411346e-06 5.4434086e-06 3.4676869e-06 4.4123083e-06 -389.20647 0 463943 -389.20647 -389.20647 -1.2823023e-08 -1.1388104e-08 -1.3134005e-09 -2.5767565e-08 -389.20647 0 Loop time of 0.815242 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203606055 -389.206473765 -389.206473765 Force two-norm initial, final = 0.449847 3.61728e-11 Force max component initial, final = 0.389102 3.1069e-11 Final line search alpha, max atom move = 1 3.1069e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68929 | 0.68929 | 0.68929 | 0.0 | 84.55 Neigh | 0.034264 | 0.034264 | 0.034264 | 0.0 | 4.20 Comm | 0.023176 | 0.023176 | 0.023176 | 0.0 | 2.84 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.06754 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 463943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463943 -389.14414 -389.14414 207.20925 180.95595 50.026472 390.64533 -389.14414 0 464000 -389.14785 -389.14785 15.127289 8.2924816 8.1345978 28.954788 -389.14785 0 464100 -389.14805 -389.14805 -1.0580287 -0.67618055 -1.570618 -0.92728766 -389.14805 0 464200 -389.14805 -389.14805 -1.148326 -1.7946095 -1.0451843 -0.60518423 -389.14805 0 464300 -389.14805 -389.14805 -2.3654535 -4.5402798 -4.9296195 2.3735388 -389.14805 0 464400 -389.14805 -389.14805 0.26143664 -0.34582772 0.76251083 0.36762682 -389.14805 0 464500 -389.14805 -389.14805 0.046617296 0.071762588 0.23791009 -0.16982079 -389.14805 0 464600 -389.14805 -389.14805 0.027749647 -0.047235396 0.21900966 -0.088525328 -389.14805 0 464700 -389.14805 -389.14805 -0.06721807 -0.066752965 -0.069877111 -0.065024134 -389.14805 0 464800 -389.14805 -389.14805 0.00034600095 7.3271697e-05 0.00073924977 0.00022548139 -389.14805 0 464900 -389.14805 -389.14805 0.00015199796 -0.00048434804 0.00052353127 0.00041681067 -389.14805 0 465000 -389.14805 -389.14805 0.00017198017 0.0001743424 0.00017458255 0.00016701555 -389.14805 0 465100 -389.14805 -389.14805 8.0695681e-09 1.3147937e-08 2.5376081e-09 8.5231595e-09 -389.14805 0 465188 -389.14805 -389.14805 5.066231e-09 2.6736891e-09 7.4715383e-10 1.177785e-08 -389.14805 0 Loop time of 1.25187 on 1 procs for 1245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144142274 -389.148050895 -389.148050895 Force two-norm initial, final = 0.546357 1.74383e-11 Force max component initial, final = 0.471231 1.42062e-11 Final line search alpha, max atom move = 1 1.42062e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0835 | 1.0835 | 1.0835 | 0.0 | 86.55 Neigh | 0.027457 | 0.027457 | 0.027457 | 0.0 | 2.19 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 2.74 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.10 Other | | 0.1051 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 465188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465188 -389.09271 -389.09271 233.18141 220.90808 46.126924 432.50923 -389.09271 0 465200 -389.09583 -389.09583 -7.7295889 -3.710916 -18.391384 -1.0864665 -389.09583 0 465300 -389.0972 -389.0972 -3.4585525 -9.7763717 5.1638691 -5.7631549 -389.0972 0 465400 -389.0973 -389.0973 1.8287212 3.0903045 1.3525335 1.0433256 -389.0973 0 465500 -389.0973 -389.0973 1.1067177 0.78943001 1.7228695 0.80785373 -389.0973 0 465600 -389.0973 -389.0973 0.16782787 0.60178526 0.38890648 -0.48720814 -389.0973 0 465700 -389.0973 -389.0973 0.00045678497 0.0013679449 0.0018042429 -0.0018018329 -389.0973 0 465800 -389.0973 -389.0973 0.00095538465 0.00089702163 0.00092955344 0.0010395789 -389.0973 0 465900 -389.0973 -389.0973 3.4127944e-08 6.0828455e-08 3.9854283e-08 1.7010957e-09 -389.0973 0 466000 -389.0973 -389.0973 1.9873423e-10 7.1670297e-09 -3.4442755e-09 -3.1265515e-09 -389.0973 0 466050 -389.0973 -389.0973 -1.1266721e-09 -1.3159155e-09 -1.5757364e-09 -4.8836451e-10 -389.0973 0 Loop time of 0.907008 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092707055 -389.097302583 -389.097302583 Force two-norm initial, final = 0.610137 3.59531e-12 Force max component initial, final = 0.521985 1.90321e-12 Final line search alpha, max atom move = 1 1.90321e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76606 | 0.76606 | 0.76606 | 0.0 | 84.46 Neigh | 0.038165 | 0.038165 | 0.038165 | 0.0 | 4.21 Comm | 0.025793 | 0.025793 | 0.025793 | 0.0 | 2.84 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.09 Other | | 0.07596 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 81 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466050 -389.05361 -389.05361 241.55169 244.99657 38.812745 440.84577 -389.05361 0 466100 -389.05791 -389.05791 -62.42927 -83.477422 -35.065237 -68.745151 -389.05791 0 466200 -389.05821 -389.05821 -1.4912154 -2.6589623 -2.7908459 0.97616202 -389.05821 0 466300 -389.05821 -389.05821 -0.60118599 -0.23477292 -0.50540374 -1.0633813 -389.05821 0 466400 -389.05821 -389.05821 -0.81379933 -1.0604053 -0.59875273 -0.78223996 -389.05821 0 466500 -389.05821 -389.05821 0.59114425 0.60639718 0.2765259 0.89050967 -389.05821 0 466585 -389.05821 -389.05821 -0.015525945 -0.040376623 -0.0079997827 0.0017985715 -389.05821 0 Loop time of 0.560531 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 = -389.053606058 -389.058211194 -389.058211194 Force two-norm initial, final = 0.628862 5.9462e-05 Force max component initial, final = 0.532352 4.87795e-05 Final line search alpha, max atom move = 1 4.87795e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47384 | 0.47384 | 0.47384 | 0.0 | 84.53 Neigh | 0.022991 | 0.022991 | 0.022991 | 0.0 | 4.10 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.09 Other | | 0.04705 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 49 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 : 466585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466585 -389.02808 -389.02808 228.85068 245.39881 29.604072 411.54916 -389.02808 0 466600 -389.03071 -389.03071 111.29906 -1.3871949 283.69699 51.587389 -389.03071 0 466700 -389.03183 -389.03183 -4.7452952 -4.5208829 -5.096601 -4.6184016 -389.03183 0 466800 -389.0319 -389.0319 0.29327718 0.64683734 0.11196951 0.12102469 -389.0319 0 466900 -389.0319 -389.0319 0.2840914 0.23437914 0.43488659 0.18300849 -389.0319 0 467000 -389.0319 -389.0319 -0.027604352 0.029607036 -0.032330758 -0.080089333 -389.0319 0 467100 -389.0319 -389.0319 -0.00051392405 0.014158057 -0.010228202 -0.0054716274 -389.0319 0 467200 -389.0319 -389.0319 -2.3944491e-05 8.4335107e-05 -0.00044145206 0.00028528348 -389.0319 0 467300 -389.0319 -389.0319 2.4372342e-06 9.1954278e-06 7.8063374e-06 -9.6900625e-06 -389.0319 0 467400 -389.0319 -389.0319 -2.1717812e-08 -9.8989043e-08 -1.6691499e-07 2.007506e-07 -389.0319 0 467493 -389.0319 -389.0319 7.6459325e-10 -2.1966014e-09 2.7561358e-09 1.7342454e-09 -389.0319 0 Loop time of 0.949904 on 1 procs for 908 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028082868 -389.031900493 -389.031900493 Force two-norm initial, final = 0.594007 6.57565e-12 Force max component initial, final = 0.497282 3.3331e-12 Final line search alpha, max atom move = 1 3.3331e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81154 | 0.81154 | 0.81154 | 0.0 | 85.43 Neigh | 0.030929 | 0.030929 | 0.030929 | 0.0 | 3.26 Comm | 0.026475 | 0.026475 | 0.026475 | 0.0 | 2.79 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.10 Other | | 0.07982 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 62 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 : 467493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467493 -389.01435 -389.01435 194.63904 217.97555 19.942518 345.99906 -389.01435 0 467500 -389.01556 -389.01556 3.8727799 12.489636 -14.040734 13.169438 -389.01556 0 467600 -389.0168 -389.0168 5.4410645 4.8053102 10.126582 1.391301 -389.0168 0 467700 -389.01684 -389.01684 0.49689186 1.0694713 0.091820782 0.3293835 -389.01684 0 467800 -389.01684 -389.01684 0.56432499 1.1338157 0.24848665 0.31067262 -389.01684 0 467900 -389.01684 -389.01684 0.0024761801 0.016510529 -0.011919342 0.0028373527 -389.01684 0 468000 -389.01684 -389.01684 -0.002088487 -0.0043622474 -0.00035016433 -0.0015530492 -389.01684 0 468100 -389.01684 -389.01684 1.2093156e-05 0.00039849388 -0.00060318577 0.00024097136 -389.01684 0 468200 -389.01684 -389.01684 1.1648327e-07 1.3673941e-07 1.2231464e-07 9.0395749e-08 -389.01684 0 468300 -389.01684 -389.01684 -1.9080778e-11 1.828348e-10 7.0289245e-10 -9.4296958e-10 -389.01684 0 468343 -389.01684 -389.01684 7.9270879e-09 4.2804098e-10 1.4275975e-08 9.0772475e-09 -389.01684 0 Loop time of 0.866483 on 1 procs for 850 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014348443 -389.016843947 -389.016843947 Force two-norm initial, final = 0.504604 2.52167e-11 Force max component initial, final = 0.418324 1.72724e-11 Final line search alpha, max atom move = 1 1.72724e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72617 | 0.72617 | 0.72617 | 0.0 | 83.81 Neigh | 0.043972 | 0.043972 | 0.043972 | 0.0 | 5.07 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 2.89 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.07041 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 468343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468343 -389.00895 -389.00895 143.2478 165.01515 10.906876 253.82138 -389.00895 0 468400 -389.01003 -389.01003 -42.45261 -32.280761 -79.486673 -15.590396 -389.01003 0 468500 -389.01012 -389.01012 -0.0084681877 -0.36791435 0.57622858 -0.2337188 -389.01012 0 468600 -389.01012 -389.01012 0.4182269 0.67758487 0.10185818 0.47523766 -389.01012 0 468700 -389.01012 -389.01012 -0.18508666 -0.67700177 0.60662795 -0.48488617 -389.01012 0 468800 -389.01012 -389.01012 0.0062529018 0.0016743666 0.022238268 -0.0051539291 -389.01012 0 468900 -389.01012 -389.01012 -0.00085046266 -0.00088456838 -0.00084151874 -0.00082530085 -389.01012 0 469000 -389.01012 -389.01012 0.00026446715 0.00017762955 0.00029226097 0.00032351092 -389.01012 0 469062 -389.01012 -389.01012 3.2729208e-06 8.0381845e-06 -3.5493502e-06 5.3299282e-06 -389.01012 0 Loop time of 0.715151 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 = -389.008946363 -389.010124874 -389.010124874 Force two-norm initial, final = 0.371901 2.57859e-08 Force max component initial, final = 0.307029 9.72525e-09 Final line search alpha, max atom move = 1 9.72525e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6114 | 0.6114 | 0.6114 | 0.0 | 85.49 Neigh | 0.024726 | 0.024726 | 0.024726 | 0.0 | 3.46 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 2.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.05842 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 54 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 : 469062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469062 -389.00873 -389.00873 82.745974 95.178317 3.1411094 149.9185 -389.00873 0 469100 -389.00899 -389.00899 2.8572147 1.6147102 3.9795287 2.9774052 -389.00899 0 469200 -389.00903 -389.00903 0.01325943 0.13509662 0.0018323237 -0.09715065 -389.00903 0 469300 -389.00903 -389.00903 -0.027861109 -0.031784999 -0.023526087 -0.02827224 -389.00903 0 469400 -389.00903 -389.00903 -0.0003097014 -0.00032324149 -0.00032103423 -0.00028482849 -389.00903 0 469500 -389.00903 -389.00903 1.9653631e-07 2.3683344e-07 2.3085306e-07 1.2192243e-07 -389.00903 0 469600 -389.00903 -389.00903 1.2284046e-08 8.4722764e-09 1.6605394e-08 1.1774466e-08 -389.00903 0 469700 -389.00903 -389.00903 3.3730215e-08 6.613242e-08 1.4867911e-08 2.0190314e-08 -389.00903 0 469756 -389.00903 -389.00903 1.6322302e-09 2.8246546e-09 -1.5091156e-10 2.2229477e-09 -389.00903 0 Loop time of 0.69088 on 1 procs for 694 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008730929 -389.009031752 -389.009031752 Force two-norm initial, final = 0.216732 7.41592e-12 Force max component initial, final = 0.181408 3.41834e-12 Final line search alpha, max atom move = 1 3.41834e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59644 | 0.59644 | 0.59644 | 0.0 | 86.33 Neigh | 0.016008 | 0.016008 | 0.016008 | 0.0 | 2.32 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 2.77 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.0585 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 469756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469756 -389.01197 -389.01197 17.672177 15.718826 -3.7926256 41.09033 -389.01197 0 469800 -389.01198 -389.01198 -2.7195147 -3.4848813 -2.0812356 -2.592427 -389.01198 0 469900 -389.01198 -389.01198 0.044677379 -0.46143977 0.54474008 0.050731833 -389.01198 0 470000 -389.01198 -389.01198 0.0063394616 0.0020238889 0.016686215 0.00030828056 -389.01198 0 470100 -389.01198 -389.01198 -0.00042661199 -0.00035825248 -0.00040800987 -0.00051357362 -389.01198 0 470200 -389.01198 -389.01198 1.3212892e-06 1.1695156e-06 1.4726577e-06 1.3216941e-06 -389.01198 0 470256 -389.01198 -389.01198 7.1804861e-09 4.7435098e-09 9.5386602e-09 7.2592884e-09 -389.01198 0 Loop time of 0.508019 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 = -389.011970178 -389.011983756 -389.011983756 Force two-norm initial, final = 0.0547623 1.93721e-11 Force max component initial, final = 0.0497304 1.15449e-11 Final line search alpha, max atom move = 1 1.15449e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44537 | 0.44537 | 0.44537 | 0.0 | 87.67 Neigh | 0.0039778 | 0.0039778 | 0.0039778 | 0.0 | 0.78 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 2.70 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.10 Other | | 0.04431 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470256 -389.01849 -389.01849 -47.28116 -64.497076 -9.3100702 -68.036334 -389.01849 0 470300 -389.0188 -389.0188 5.7165627 3.1496294 5.358584 8.6414747 -389.0188 0 470400 -389.01881 -389.01881 1.160606 0.86485504 1.4692309 1.1477319 -389.01881 0 470500 -389.01881 -389.01881 0.0063031856 0.0284634 0.0056834691 -0.015237312 -389.01881 0 470600 -389.01881 -389.01881 0.02407111 0.024464555 0.032600777 0.015147998 -389.01881 0 470700 -389.01881 -389.01881 0.00021128691 0.00042130012 0.0037889851 -0.0035764245 -389.01881 0 470800 -389.01881 -389.01881 1.4410786e-06 1.4569874e-06 1.5363678e-06 1.3298807e-06 -389.01881 0 470900 -389.01881 -389.01881 -3.5437499e-08 -7.5238427e-08 -9.0252222e-11 -3.0983817e-08 -389.01881 0 471000 -389.01881 -389.01881 2.1848052e-08 2.2369071e-08 2.2684463e-08 2.0490621e-08 -389.01881 0 471026 -389.01881 -389.01881 2.3920468e-12 5.1265502e-10 -7.1156177e-10 2.0608288e-10 -389.01881 0 Loop time of 0.784355 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018487967 -389.018811539 -389.018811539 Force two-norm initial, final = 0.12235 2.99559e-12 Force max component initial, final = 0.082344 8.61041e-13 Final line search alpha, max atom move = 1 8.61041e-13 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68284 | 0.68284 | 0.68284 | 0.0 | 87.06 Neigh | 0.011084 | 0.011084 | 0.011084 | 0.0 | 1.41 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.06801 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 471026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471026 -389.02957 -389.02957 -108.14668 -137.60342 -13.868537 -172.96808 -389.02957 0 471100 -389.03069 -389.03069 -2.7300699 -15.64369 18.680511 -11.227031 -389.03069 0 471200 -389.03071 -389.03071 -0.43912964 0.22085956 -1.2951715 -0.24307695 -389.03071 0 471300 -389.03071 -389.03071 -0.61954594 -0.87428549 -0.8146108 -0.16974153 -389.03071 0 471400 -389.03071 -389.03071 0.39628011 0.40079584 0.94695696 -0.15891247 -389.03071 0 471500 -389.03071 -389.03071 0.050371808 0.098512931 0.065181473 -0.01257898 -389.03071 0 471600 -389.03071 -389.03071 0.001052507 -0.0046648542 0.0079550289 -0.00013265376 -389.03071 0 471700 -389.03071 -389.03071 0.0007280837 -0.00042450759 0.0018699697 0.00073878904 -389.03071 0 471800 -389.03071 -389.03071 1.9449882e-05 2.3325193e-05 1.710485e-05 1.7919603e-05 -389.03071 0 471900 -389.03071 -389.03071 2.5900259e-09 1.9766943e-08 -7.2625337e-09 -4.7343314e-09 -389.03071 0 471945 -389.03071 -389.03071 -2.3451608e-09 -1.7711475e-09 2.246277e-09 -7.5106119e-09 -389.03071 0 Loop time of 0.913347 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02956542 -389.030711321 -389.030711321 Force two-norm initial, final = 0.27881 1.04177e-11 Force max component initial, final = 0.209313 9.08858e-12 Final line search alpha, max atom move = 1 9.08858e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7887 | 0.7887 | 0.7887 | 0.0 | 86.35 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 2.17 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 2.80 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.07817 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 471945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471945 -389.04754 -389.04754 -161.18311 -196.546 -18.829256 -268.17408 -389.04754 0 472000 -389.04972 -389.04972 -3.1908889 -1.4771974 -1.1958312 -6.8996381 -389.04972 0 472100 -389.04983 -389.04983 -0.072899089 0.0057521925 -0.100476 -0.12397346 -389.04983 0 472200 -389.04983 -389.04983 0.40978451 0.16672426 0.91271383 0.14991545 -389.04983 0 472300 -389.04983 -389.04983 0.0014841718 -0.00096225873 0.0062649496 -0.00085017564 -389.04983 0 472400 -389.04983 -389.04983 0.013770106 0.01132119 0.013797611 0.016191517 -389.04983 0 472500 -389.04983 -389.04983 0.00014526826 0.00010759175 -7.7157794e-05 0.00040537084 -389.04983 0 472600 -389.04983 -389.04983 0.00059547245 0.00092663421 -0.00011691855 0.0009767017 -389.04983 0 472700 -389.04983 -389.04983 -6.1674739e-06 -6.3079427e-06 -6.2047667e-06 -5.9897124e-06 -389.04983 0 472790 -389.04983 -389.04983 -1.3465901e-09 1.7957616e-09 -9.2237539e-10 -4.9131565e-09 -389.04983 0 Loop time of 0.847952 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047536224 -389.049833521 -389.049833521 Force two-norm initial, final = 0.416766 1.44626e-11 Force max component initial, final = 0.324431 5.94372e-12 Final line search alpha, max atom move = 1 5.94372e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72526 | 0.72526 | 0.72526 | 0.0 | 85.53 Neigh | 0.024186 | 0.024186 | 0.024186 | 0.0 | 2.85 Comm | 0.024096 | 0.024096 | 0.024096 | 0.0 | 2.84 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.07341 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 472790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472790 -389.07497 -389.07497 -203.48882 -236.02462 -25.067191 -349.37464 -389.07497 0 472800 -389.07747 -389.07747 -98.15439 -59.561094 -150.4975 -84.404578 -389.07747 0 472900 -389.07843 -389.07843 -1.6703097 -5.1455945 9.4682235 -9.3335581 -389.07843 0 473000 -389.07845 -389.07845 -0.11993398 1.3490249 1.4377885 -3.1466154 -389.07845 0 473100 -389.07845 -389.07845 0.050618396 0.15674718 -0.27292632 0.26803432 -389.07845 0 473200 -389.07845 -389.07845 0.0049255966 0.0081374452 -0.0016337288 0.0082730733 -389.07845 0 473245 -389.07845 -389.07845 -0.030082926 -0.024200785 -0.068095781 0.0020477876 -389.07845 0 Loop time of 0.466127 on 1 procs for 455 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 = -389.07496745 -389.07845467 -389.07845467 Force two-norm initial, final = 0.527509 8.79622e-05 Force max component initial, final = 0.422492 8.22898e-05 Final line search alpha, max atom move = 1 8.22898e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39384 | 0.39384 | 0.39384 | 0.0 | 84.49 Neigh | 0.019485 | 0.019485 | 0.019485 | 0.0 | 4.18 Comm | 0.013342 | 0.013342 | 0.013342 | 0.0 | 2.86 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.10 Other | | 0.03891 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 473245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473245 -389.1135 -389.1135 -231.88379 -251.95654 -32.623763 -411.07107 -389.1135 0 473300 -389.11768 -389.11768 -4.5998825 -1.6593635 -3.051056 -9.089228 -389.11768 0 473400 -389.11784 -389.11784 -0.44295994 -3.4583456 3.0797601 -0.9502943 -389.11784 0 473500 -389.11785 -389.11785 -0.79982213 -0.11063435 -0.17379734 -2.1150347 -389.11785 0 473600 -389.11785 -389.11785 -0.12190526 0.01280669 -0.098999976 -0.27952248 -389.11785 0 473700 -389.11785 -389.11785 -0.0036100608 -0.0021121378 0.002210992 -0.010929037 -389.11785 0 473800 -389.11785 -389.11785 2.6833647e-05 0.00017518517 0.00036442916 -0.00045911338 -389.11785 0 473900 -389.11785 -389.11785 -3.6876325e-05 -2.8291253e-05 -2.1770434e-05 -6.0567289e-05 -389.11785 0 474000 -389.11785 -389.11785 -4.7783851e-09 -7.7890928e-08 1.1105401e-07 -4.749824e-08 -389.11785 0 474100 -389.11785 -389.11785 1.3250771e-09 -2.8429185e-09 -5.6732854e-09 1.2491435e-08 -389.11785 0 474200 -389.11785 -389.11785 1.3646891e-10 -4.8899511e-10 1.3643962e-09 -4.6599432e-10 -389.11785 0 474210 -389.11785 -389.11785 -1.2874663e-09 -1.8035279e-09 -1.4203853e-10 -1.9168324e-09 -389.11785 0 Loop time of 0.947679 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113498794 -389.117853306 -389.117853306 Force two-norm initial, final = 0.602999 4.98097e-12 Force max component initial, final = 0.49685 2.31685e-12 Final line search alpha, max atom move = 1 2.31685e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80996 | 0.80996 | 0.80996 | 0.0 | 85.47 Neigh | 0.031556 | 0.031556 | 0.031556 | 0.0 | 3.33 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 2.82 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.03 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.07831 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 68 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 : 474210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474210 -389.16266 -389.16266 -242.79005 -242.78952 -39.414799 -446.16585 -389.16266 0 474300 -389.16724 -389.16724 -33.192175 -14.832666 -70.821486 -13.922374 -389.16724 0 474400 -389.16725 -389.16725 -1.3313674 -0.83616077 -2.265286 -0.89265536 -389.16725 0 474500 -389.16725 -389.16725 -1.3707761 -2.8033104 -0.91186424 -0.39715362 -389.16725 0 474600 -389.16725 -389.16725 0.91563047 1.1637726 0.72948339 0.85363543 -389.16725 0 474700 -389.16725 -389.16725 -0.00064458214 0.0015846187 -0.00075462102 -0.0027637441 -389.16725 0 474800 -389.16725 -389.16725 -5.6248397e-05 -3.3220228e-05 -8.0899123e-05 -5.4625841e-05 -389.16725 0 474900 -389.16725 -389.16725 -7.5713365e-06 -8.3909639e-06 -9.6723752e-06 -4.6506705e-06 -389.16725 0 475000 -389.16725 -389.16725 2.0110663e-09 1.8446095e-08 1.0834366e-08 -2.3247262e-08 -389.16725 0 475039 -389.16725 -389.16725 2.5904163e-08 2.0522551e-08 2.3399779e-08 3.3790159e-08 -389.16725 0 Loop time of 0.827425 on 1 procs for 829 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 = -389.162658349 -389.167252579 -389.167252579 Force two-norm initial, final = 0.635391 5.93324e-11 Force max component initial, final = 0.538971 4.08205e-11 Final line search alpha, max atom move = 1 4.08205e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71044 | 0.71044 | 0.71044 | 0.0 | 85.86 Neigh | 0.022807 | 0.022807 | 0.022807 | 0.0 | 2.76 Comm | 0.022967 | 0.022967 | 0.022967 | 0.0 | 2.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.07021 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 475039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475039 -389.21919 -389.21919 -235.08734 -212.33196 -42.996103 -449.93394 -389.21919 0 475100 -389.22304 -389.22304 -12.996252 -1.4795182 3.9994756 -41.508713 -389.22304 0 475200 -389.22333 -389.22333 -0.26043947 1.9159637 -3.642825 0.94554288 -389.22333 0 475300 -389.22334 -389.22334 0.8319171 1.1987365 2.2190538 -0.92203892 -389.22334 0 475400 -389.22334 -389.22334 1.6387139 2.6913776 1.3726959 0.85206812 -389.22334 0 475500 -389.22334 -389.22334 -0.00098044459 -0.0047946223 -0.0016290959 0.0034823844 -389.22334 0 475600 -389.22334 -389.22334 -0.0011486134 0.00057902693 -0.0021215024 -0.0019033647 -389.22334 0 475700 -389.22334 -389.22334 -4.672117e-07 4.2784547e-07 -4.1175757e-07 -1.417723e-06 -389.22334 0 475800 -389.22334 -389.22334 6.8571384e-08 2.9643539e-08 2.7892749e-08 1.4817786e-07 -389.22334 0 475864 -389.22334 -389.22334 -2.7412155e-09 -4.3495881e-09 -1.0363709e-09 -2.8376876e-09 -389.22334 0 Loop time of 0.854393 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21918632 -389.223340543 -389.223340543 Force two-norm initial, final = 0.622378 9.62822e-12 Force max component initial, final = 0.543224 5.24918e-12 Final line search alpha, max atom move = 1 5.24918e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7105 | 0.7105 | 0.7105 | 0.0 | 83.16 Neigh | 0.047915 | 0.047915 | 0.047915 | 0.0 | 5.61 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 2.92 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.09 Other | | 0.07007 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 112 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 : 475864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475864 -389.27749 -389.27749 -212.34682 -170.08423 -42.381922 -424.57432 -389.27749 0 475900 -389.28038 -389.28038 -46.756921 65.878018 -56.32889 -149.81989 -389.28038 0 476000 -389.28073 -389.28073 1.5607617 4.3248925 3.1708449 -2.8134522 -389.28073 0 476100 -389.28074 -389.28074 -0.19246199 -0.21121334 -0.21745012 -0.1487225 -389.28074 0 476200 -389.28074 -389.28074 0.10890815 0.094165859 0.11545526 0.11710333 -389.28074 0 476300 -389.28074 -389.28074 0.0032229388 0.0036092888 0.0031733912 0.0028861365 -389.28074 0 476400 -389.28074 -389.28074 -7.2859756e-06 -2.0225298e-06 -1.2228889e-05 -7.6065079e-06 -389.28074 0 476500 -389.28074 -389.28074 5.3363872e-09 4.3974749e-10 1.0813678e-08 4.7557358e-09 -389.28074 0 476557 -389.28074 -389.28074 3.3869104e-09 2.7096532e-09 1.3292259e-08 -5.841181e-09 -389.28074 0 Loop time of 0.727759 on 1 procs for 693 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 = -389.277485596 -389.280743463 -389.280743463 Force two-norm initial, final = 0.5716 1.8015e-11 Force max component initial, final = 0.512349 1.60315e-11 Final line search alpha, max atom move = 1 1.60315e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59796 | 0.59796 | 0.59796 | 0.0 | 82.16 Neigh | 0.047454 | 0.047454 | 0.047454 | 0.0 | 6.52 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.98 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.09 Other | | 0.05987 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 476557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476557 -389.33089 -389.33089 -179.56302 -126.28949 -37.303406 -375.09617 -389.33089 0 476600 -389.33294 -389.33294 30.9785 27.061358 39.236458 26.637683 -389.33294 0 476700 -389.33309 -389.33309 -3.4106097 -2.7654993 -3.9825047 -3.4838251 -389.33309 0 476800 -389.33309 -389.33309 0.78663972 1.5963578 0.17562288 0.58793853 -389.33309 0 476900 -389.3331 -389.3331 1.0490815 0.46699746 1.9307768 0.74947027 -389.3331 0 477000 -389.3331 -389.3331 0.12019057 0.099931351 0.13108607 0.1295543 -389.3331 0 477100 -389.3331 -389.3331 0.00016484338 0.0012588787 -0.0020280633 0.0012637148 -389.3331 0 477200 -389.3331 -389.3331 -0.0001076812 0.00011737726 -0.00010938128 -0.00033103957 -389.3331 0 477300 -389.3331 -389.3331 -9.9675681e-07 1.7138237e-06 -3.8508994e-06 -8.5319476e-07 -389.3331 0 477400 -389.3331 -389.3331 -9.9677939e-10 -8.3892006e-09 -2.0481845e-09 7.447047e-09 -389.3331 0 477451 -389.3331 -389.3331 6.2606917e-09 3.2717669e-09 4.4799695e-09 1.1030339e-08 -389.3331 0 Loop time of 0.905547 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330890797 -389.333095617 -389.333095617 Force two-norm initial, final = 0.493161 1.58717e-11 Force max component initial, final = 0.452448 1.33067e-11 Final line search alpha, max atom move = 1 1.33067e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77179 | 0.77179 | 0.77179 | 0.0 | 85.23 Neigh | 0.029702 | 0.029702 | 0.029702 | 0.0 | 3.28 Comm | 0.025982 | 0.025982 | 0.025982 | 0.0 | 2.87 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.10 Other | | 0.07699 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 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 : 477451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477451 -389.37303 -389.37303 -140.34437 -86.097414 -27.864 -307.07168 -389.37303 0 477500 -389.37415 -389.37415 37.892582 45.288176 57.594552 10.795017 -389.37415 0 477600 -389.37427 -389.37427 11.324425 9.3312997 8.858435 15.78354 -389.37427 0 477700 -389.37427 -389.37427 0.53639601 1.0850859 0.30574429 0.2183578 -389.37427 0 477800 -389.37427 -389.37427 0.14160572 0.24870912 0.051025951 0.12508209 -389.37427 0 477900 -389.37427 -389.37427 0.01336516 0.014815645 0.020091113 0.0051887222 -389.37427 0 477994 -389.37427 -389.37427 0.0033815139 0.0061431718 -0.00053013308 0.0045315028 -389.37427 0 Loop time of 0.556897 on 1 procs for 543 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 = -389.373032846 -389.374269537 -389.374269537 Force two-norm initial, final = 0.394989 9.25695e-06 Force max component initial, final = 0.370269 7.40516e-06 Final line search alpha, max atom move = 1 7.40516e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46753 | 0.46753 | 0.46753 | 0.0 | 83.95 Neigh | 0.025895 | 0.025895 | 0.025895 | 0.0 | 4.65 Comm | 0.016095 | 0.016095 | 0.016095 | 0.0 | 2.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.04674 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 477994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477994 -389.39892 -389.39892 -98.861247 -54.885536 -15.417394 -226.28081 -389.39892 0 478000 -389.39917 -389.39917 59.411372 58.57271 55.14322 64.518187 -389.39917 0 478100 -389.39943 -389.39943 -1.7688397 -0.30849433 -1.1242979 -3.8737267 -389.39943 0 478200 -389.39943 -389.39943 0.34276883 0.023119689 0.38427533 0.62091148 -389.39943 0 478300 -389.39943 -389.39943 0.15714688 0.31419451 0.044864683 0.11238146 -389.39943 0 478400 -389.39943 -389.39943 -0.071230882 -0.13569879 -0.020503054 -0.0574908 -389.39943 0 478457 -389.39943 -389.39943 0.03335416 0.054522501 0.03876586 0.0067741192 -389.39943 0 Loop time of 0.489861 on 1 procs for 463 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 = -389.398916009 -389.399429754 -389.399429754 Force two-norm initial, final = 0.285435 8.12291e-05 Force max component initial, final = 0.272782 6.57122e-05 Final line search alpha, max atom move = 1 6.57122e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40554 | 0.40554 | 0.40554 | 0.0 | 82.79 Neigh | 0.028369 | 0.028369 | 0.028369 | 0.0 | 5.79 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 2.99 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.09 Other | | 0.04076 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 478457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478457 -389.4055 -389.4055 -55.247237 -30.724669 -1.5830345 -133.43401 -389.4055 0 478500 -389.4056 -389.4056 3.3920812 11.06004 -4.1478469 3.2640506 -389.4056 0 478600 -389.40561 -389.40561 -0.009687534 -0.23349162 0.3761505 -0.17172148 -389.40561 0 478700 -389.40561 -389.40561 0.30305711 0.47734816 0.25117886 0.18064432 -389.40561 0 478800 -389.40561 -389.40561 -0.054228903 -0.1139532 -0.0049176032 -0.043815901 -389.40561 0 478900 -389.40561 -389.40561 -0.10069367 -0.10483935 -0.10331851 -0.093923139 -389.40561 0 479000 -389.40561 -389.40561 0.000775248 0.00012811695 -0.001391224 0.0035888511 -389.40561 0 479100 -389.40561 -389.40561 5.5347654e-05 -5.001429e-05 0.0003910125 -0.00017495525 -389.40561 0 479200 -389.40561 -389.40561 2.4429664e-07 -2.3383556e-06 -1.5539505e-05 1.8610751e-05 -389.40561 0 479275 -389.40561 -389.40561 2.2414499e-09 -2.4696257e-09 2.4184689e-09 6.7755065e-09 -389.40561 0 Loop time of 0.790282 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40550386 -389.405613547 -389.405613547 Force two-norm initial, final = 0.165786 1.2854e-11 Force max component initial, final = 0.160827 8.16707e-12 Final line search alpha, max atom move = 1 8.16707e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68541 | 0.68541 | 0.68541 | 0.0 | 86.73 Neigh | 0.015374 | 0.015374 | 0.015374 | 0.0 | 1.95 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 2.75 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.0668 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 479275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479275 -389.39182 -389.39182 -8.0012005 -4.7110221 12.468123 -31.760703 -389.39182 0 479300 -389.39189 -389.39189 -0.22737098 -0.30217348 -0.15586706 -0.22407238 -389.39189 0 479400 -389.39189 -389.39189 0.0153935 0.011563325 0.071507856 -0.036890682 -389.39189 0 479500 -389.39189 -389.39189 4.3742862e-05 -0.00022888327 -0.00012404873 0.00048416059 -389.39189 0 479600 -389.39189 -389.39189 -0.0015602784 -0.0014536914 -2.1870908e-05 -0.0032052729 -389.39189 0 479674 -389.39189 -389.39189 5.0817008e-05 5.2414522e-05 5.0682949e-05 4.9353553e-05 -389.39189 0 Loop time of 0.395976 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 = -389.391820245 -389.391893499 -389.391893499 Force two-norm initial, final = 0.0532684 1.57567e-07 Force max component initial, final = 0.0382776 6.31695e-08 Final line search alpha, max atom move = 1 6.31695e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34319 | 0.34319 | 0.34319 | 0.0 | 86.67 Neigh | 0.0074224 | 0.0074224 | 0.0074224 | 0.0 | 1.87 Comm | 0.010878 | 0.010878 | 0.010878 | 0.0 | 2.75 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.03402 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 479674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479674 -389.35921 -389.35921 41.089083 26.166532 25.243507 71.857208 -389.35921 0 479700 -389.35961 -389.35961 4.2045423 -4.3067687 16.031603 0.88879237 -389.35961 0 479800 -389.35962 -389.35962 0.14629753 0.63943546 -0.033481924 -0.16706094 -389.35962 0 479900 -389.35962 -389.35962 0.16785339 0.36792412 0.20581428 -0.070178224 -389.35962 0 480000 -389.35962 -389.35962 0.088012604 0.073605456 0.021332741 0.16909962 -389.35962 0 480100 -389.35962 -389.35962 0.00028009224 0.00039393571 0.00037888837 6.7452652e-05 -389.35962 0 480200 -389.35962 -389.35962 -2.2408433e-06 3.2868381e-05 -1.1258201e-06 -3.8465091e-05 -389.35962 0 480300 -389.35962 -389.35962 -3.0011171e-08 -3.9076867e-08 -3.2279065e-08 -1.867758e-08 -389.35962 0 480367 -389.35962 -389.35962 1.0114896e-08 1.0526134e-08 8.8609738e-09 1.0957581e-08 -389.35962 0 Loop time of 0.666912 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 = -389.359207698 -389.359621811 -389.359621811 Force two-norm initial, final = 0.119 2.45446e-11 Force max component initial, final = 0.086601 1.32057e-11 Final line search alpha, max atom move = 1 1.32057e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57637 | 0.57637 | 0.57637 | 0.0 | 86.42 Neigh | 0.014462 | 0.014462 | 0.014462 | 0.0 | 2.17 Comm | 0.018899 | 0.018899 | 0.018899 | 0.0 | 2.83 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.05642 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 480367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480367 -389.31136 -389.31136 88.999527 60.297239 35.240425 171.46092 -389.31136 0 480400 -389.31239 -389.31239 -8.5480814 -10.0362 -7.420044 -8.1879999 -389.31239 0 480500 -389.31244 -389.31244 -0.46308685 -0.084552422 -1.0150475 -0.28966059 -389.31244 0 480600 -389.31245 -389.31245 -0.31832966 -0.41637444 -0.10572797 -0.43288657 -389.31245 0 480700 -389.31245 -389.31245 -0.35861359 -0.30760478 -0.19976923 -0.56846677 -389.31245 0 480800 -389.31245 -389.31245 -0.0029754187 -0.0018527755 0.0010825919 -0.0081560726 -389.31245 0 480900 -389.31245 -389.31245 -0.0012162069 -0.0013308019 -0.0012115297 -0.0011062891 -389.31245 0 481000 -389.31245 -389.31245 2.3721583e-07 -4.825359e-08 7.2882056e-07 3.1080517e-08 -389.31245 0 481100 -389.31245 -389.31245 7.8241742e-09 1.2310364e-08 3.1148241e-09 8.0473341e-09 -389.31245 0 481176 -389.31245 -389.31245 1.353568e-08 9.7616848e-09 2.145988e-08 9.3854751e-09 -389.31245 0 Loop time of 0.775663 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311360113 -389.312445687 -389.312445687 Force two-norm initial, final = 0.245019 3.1424e-11 Force max component initial, final = 0.20666 2.58704e-11 Final line search alpha, max atom move = 1 2.58704e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67291 | 0.67291 | 0.67291 | 0.0 | 86.75 Neigh | 0.013999 | 0.013999 | 0.013999 | 0.0 | 1.80 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 2.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.10 Other | | 0.06623 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 481176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481176 -389.25385 -389.25385 135.71327 101.47732 42.155611 263.50687 -389.25385 0 481200 -389.25567 -389.25567 -3.597608 -17.001323 1.1546489 5.0538497 -389.25567 0 481300 -389.25585 -389.25585 7.6466952 7.5663185 7.0088965 8.3648706 -389.25585 0 481400 -389.25585 -389.25585 1.283156 1.8799503 0.61299975 1.356518 -389.25585 0 481500 -389.25585 -389.25585 0.52635118 0.70166949 0.21411053 0.66327351 -389.25585 0 481600 -389.25585 -389.25585 0.44459258 0.98846366 -0.10537137 0.45068544 -389.25585 0 481700 -389.25585 -389.25585 0.15381489 0.048702952 0.30571649 0.10702522 -389.25585 0 481800 -389.25585 -389.25585 0.056293926 0.01613353 0.091470598 0.061277651 -389.25585 0 481900 -389.25585 -389.25585 -0.01690699 -0.018463171 -0.012811374 -0.019446425 -389.25585 0 482000 -389.25585 -389.25585 -2.1111136e-06 -8.6118242e-07 -3.7896309e-06 -1.6825276e-06 -389.25585 0 482100 -389.25585 -389.25585 -4.8139717e-09 -2.3173651e-09 -6.0067248e-09 -6.1178253e-09 -389.25585 0 482124 -389.25585 -389.25585 -2.9824242e-08 -2.0929949e-08 -2.7708905e-08 -4.0833871e-08 -389.25585 0 Loop time of 0.961875 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2538492 -389.255850826 -389.255850826 Force two-norm initial, final = 0.367092 6.62051e-11 Force max component initial, final = 0.31766 4.92219e-11 Final line search alpha, max atom move = 1 4.92219e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83122 | 0.83122 | 0.83122 | 0.0 | 86.42 Neigh | 0.021209 | 0.021209 | 0.021209 | 0.0 | 2.20 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 2.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.10 Other | | 0.08194 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 482124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482124 -389.21295 -389.21295 170.85813 64.326269 106.17067 342.07745 -389.21295 0 482200 -389.21471 -389.21471 -2.1820708 -53.842517 74.999907 -27.703602 -389.21471 0 482300 -389.21478 -389.21478 -2.7866287 -1.7057468 -3.3974088 -3.2567304 -389.21478 0 482400 -389.21478 -389.21478 -0.055809946 -0.070251358 -0.086791533 -0.010386946 -389.21478 0 482500 -389.21478 -389.21478 0.00057482717 0.00089363473 -0.00015124289 0.00098208967 -389.21478 0 482600 -389.21478 -389.21478 -0.00045556311 -0.00045391521 -0.00045431119 -0.00045846294 -389.21478 0 482700 -389.21478 -389.21478 1.2659147e-07 1.7136e-07 1.3458298e-07 7.3831432e-08 -389.21478 0 482800 -389.21478 -389.21478 3.7091186e-08 2.4082766e-08 4.4372524e-08 4.2818269e-08 -389.21478 0 482807 -389.21478 -389.21478 7.8601997e-09 1.5400094e-08 1.2432683e-08 -4.2521771e-09 -389.21478 0 Loop time of 0.721333 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 = -389.212954681 -389.214782827 -389.214782827 Force two-norm initial, final = 0.449863 3.05321e-11 Force max component initial, final = 0.412496 1.8579e-11 Final line search alpha, max atom move = 1 1.8579e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60292 | 0.60292 | 0.60292 | 0.0 | 83.58 Neigh | 0.03722 | 0.03722 | 0.03722 | 0.0 | 5.16 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 2.90 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.09 Other | | 0.05947 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 482807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482807 -389.15063 -389.15063 202.63833 171.06193 56.230204 380.62287 -389.15063 0 482900 -389.15449 -389.15449 0.031055069 -5.8310163 6.0596436 -0.13546209 -389.15449 0 483000 -389.15455 -389.15455 -5.6951357 -6.5830091 -5.7800505 -4.7223476 -389.15455 0 483100 -389.15455 -389.15455 -0.013797372 0.040264565 -0.004278159 -0.07737852 -389.15455 0 483200 -389.15455 -389.15455 -0.00021386793 -0.00084923495 -0.00066820043 0.00087583158 -389.15455 0 483300 -389.15455 -389.15455 6.6310705e-07 7.1142253e-07 5.7553182e-07 7.023668e-07 -389.15455 0 483400 -389.15455 -389.15455 1.8949085e-09 -2.6880457e-08 -2.0354992e-08 5.2920174e-08 -389.15455 0 483412 -389.15455 -389.15455 2.0416335e-08 1.188907e-08 2.2607833e-08 2.6752103e-08 -389.15455 0 Loop time of 0.612597 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 = -389.15063269 -389.154545972 -389.154545972 Force two-norm initial, final = 0.533073 4.86855e-11 Force max component initial, final = 0.459135 3.22677e-11 Final line search alpha, max atom move = 1 3.22677e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51213 | 0.51213 | 0.51213 | 0.0 | 83.60 Neigh | 0.032336 | 0.032336 | 0.032336 | 0.0 | 5.28 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 2.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.09 Other | | 0.04973 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 483412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483412 -389.09594 -389.09594 234.09475 216.12501 53.309471 432.84976 -389.09594 0 483500 -389.10071 -389.10071 2.7409879 3.2286019 5.6431369 -0.64877489 -389.10071 0 483600 -389.10077 -389.10077 0.77766504 0.61816708 0.5178405 1.1969875 -389.10077 0 483700 -389.10077 -389.10077 0.1928138 0.12439814 -0.03828298 0.49232625 -389.10077 0 483800 -389.10077 -389.10077 0.04876602 0.39832856 -0.22495408 -0.027076416 -389.10077 0 483900 -389.10077 -389.10077 0.0017456229 -0.0037995279 0.0055621357 0.0034742608 -389.10077 0 484000 -389.10077 -389.10077 0.00020210242 -0.0011509268 -0.00016313822 0.0019203723 -389.10077 0 484100 -389.10077 -389.10077 2.1791246e-05 -0.00030351126 6.4407779e-05 0.00030447722 -389.10077 0 484200 -389.10077 -389.10077 -1.9660613e-07 1.6931284e-06 -2.7189275e-06 4.359807e-07 -389.10077 0 484203 -389.10077 -389.10077 -8.124066e-08 3.5671407e-07 5.2097859e-07 -1.1214146e-06 -389.10077 0 Loop time of 0.770365 on 1 procs for 791 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095938934 -389.100773164 -389.100773164 Force two-norm initial, final = 0.610801 1.57831e-09 Force max component initial, final = 0.522383 1.35326e-09 Final line search alpha, max atom move = 1 1.35326e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65917 | 0.65917 | 0.65917 | 0.0 | 85.57 Neigh | 0.024751 | 0.024751 | 0.024751 | 0.0 | 3.21 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 2.81 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.06389 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 57 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 : 484203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484203 -389.05317 -389.05317 249.23881 248.37198 46.188105 453.15635 -389.05317 0 484300 -389.05816 -389.05816 20.245827 26.910275 30.661608 3.165599 -389.05816 0 484400 -389.05829 -389.05829 -0.55571236 -0.38464273 -0.72800206 -0.55449229 -389.05829 0 484500 -389.05829 -389.05829 -0.13215496 -0.18728292 -0.13479909 -0.074382878 -389.05829 0 484600 -389.05829 -389.05829 -0.0044813454 0.031579042 -0.15695254 0.11192946 -389.05829 0 484700 -389.05829 -389.05829 0.0004322693 -1.7396731e-05 0.0010060256 0.00030817899 -389.05829 0 484800 -389.05829 -389.05829 2.352532e-05 0.00061863467 -0.00039448309 -0.00015357562 -389.05829 0 484900 -389.05829 -389.05829 2.0289127e-06 1.5263293e-06 2.0776777e-06 2.482731e-06 -389.05829 0 485000 -389.05829 -389.05829 -7.7079759e-09 -6.0932691e-09 -7.1873796e-09 -9.8432791e-09 -389.05829 0 485048 -389.05829 -389.05829 1.6153771e-08 1.6987022e-08 1.6886057e-08 1.4588235e-08 -389.05829 0 Loop time of 0.853092 on 1 procs for 845 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 = -389.053170448 -389.058291143 -389.058291143 Force two-norm initial, final = 0.646759 3.75094e-11 Force max component initial, final = 0.547208 2.05227e-11 Final line search alpha, max atom move = 1 2.05227e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71834 | 0.71834 | 0.71834 | 0.0 | 84.20 Neigh | 0.038016 | 0.038016 | 0.038016 | 0.0 | 4.46 Comm | 0.024857 | 0.024857 | 0.024857 | 0.0 | 2.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.09 Other | | 0.07094 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 81 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 : 485048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485048 -389.02451 -389.02451 243.55787 258.74052 36.278067 435.65503 -389.02451 0 485100 -389.02856 -389.02856 -0.97937442 -40.465786 41.870588 -4.3429246 -389.02856 0 485200 -389.02903 -389.02903 -3.3879841 -2.7893371 -5.1674614 -2.2071539 -389.02903 0 485300 -389.02905 -389.02905 -0.13619316 -0.12260227 -0.13573528 -0.15024194 -389.02905 0 485400 -389.02905 -389.02905 -0.057940236 -0.44122684 0.2838205 -0.016414364 -389.02905 0 485500 -389.02905 -389.02905 -0.071977638 0.0057720171 -0.13972753 -0.081977401 -389.02905 0 485600 -389.02905 -389.02905 -0.0079077326 -0.015570733 -0.001036195 -0.0071162701 -389.02905 0 485700 -389.02905 -389.02905 -0.012394276 -0.018136716 -0.0053197596 -0.013726354 -389.02905 0 485800 -389.02905 -389.02905 1.827872e-05 -0.00042203101 -0.00016785305 0.00064472022 -389.02905 0 485900 -389.02905 -389.02905 -1.2688881e-07 -7.2849421e-08 -6.5872458e-08 -2.4194455e-07 -389.02905 0 486000 -389.02905 -389.02905 6.6839975e-09 1.0468544e-08 9.9835212e-09 -4.0007234e-10 -389.02905 0 486014 -389.02905 -389.02905 1.7401356e-09 1.6872151e-09 2.0294987e-09 1.5036931e-09 -389.02905 0 Loop time of 1.00163 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024514949 -389.029049583 -389.029049583 Force two-norm initial, final = 0.630006 4.23121e-12 Force max component initial, final = 0.526413 2.45448e-12 Final line search alpha, max atom move = 1 2.45448e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83813 | 0.83813 | 0.83813 | 0.0 | 83.68 Neigh | 0.050599 | 0.050599 | 0.050599 | 0.0 | 5.05 Comm | 0.029199 | 0.029199 | 0.029199 | 0.0 | 2.92 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.09 Other | | 0.08253 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 486014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486014 -389.00874 -389.00874 215.50101 241.29959 25.286732 379.91671 -389.00874 0 486100 -389.01188 -389.01188 4.3810457 5.3863231 4.5289081 3.2279058 -389.01188 0 486200 -389.01197 -389.01197 0.48294474 0.52420411 0.44839416 0.47623596 -389.01197 0 486300 -389.01197 -389.01197 0.17605386 0.17447856 0.061648342 0.29203468 -389.01197 0 486400 -389.01197 -389.01197 0.001040745 0.0007631422 0.00040016779 0.0019589251 -389.01197 0 486452 -389.01197 -389.01197 0.0058564922 0.0063614992 0.0058481718 0.0053598055 -389.01197 0 Loop time of 0.48983 on 1 procs for 438 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 = -389.008738934 -389.011969209 -389.011969209 Force two-norm initial, final = 0.556754 1.34365e-05 Force max component initial, final = 0.459356 7.69446e-06 Final line search alpha, max atom move = 1 7.69446e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3856 | 0.3856 | 0.3856 | 0.0 | 78.72 Neigh | 0.049998 | 0.049998 | 0.049998 | 0.0 | 10.21 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 3.12 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.03844 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 486452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486452 -389.00228 -389.00228 167.61185 195.7741 14.485313 292.57615 -389.00228 0 486500 -389.00386 -389.00386 -14.526242 -12.484953 -16.696403 -14.397369 -389.00386 0 486600 -389.00401 -389.00401 -3.007622 -5.8973191 -0.62008008 -2.5054668 -389.00401 0 486700 -389.00401 -389.00401 -1.1308517 0.048928548 -2.67003 -0.77145356 -389.00401 0 486800 -389.00401 -389.00401 -1.439571 -1.4959663 -3.5673864 0.74463975 -389.00401 0 486900 -389.00402 -389.00402 -0.066558032 -0.062447613 -0.12438254 -0.012843943 -389.00402 0 487000 -389.00402 -389.00402 -0.0050732155 -0.0057525839 -0.0065350995 -0.002931963 -389.00402 0 487100 -389.00402 -389.00402 0.00032886742 0.00035340271 0.00011749721 0.00051570234 -389.00402 0 487200 -389.00402 -389.00402 7.5091348e-05 6.5535837e-05 8.440157e-05 7.5336638e-05 -389.00402 0 487300 -389.00402 -389.00402 4.7209958e-07 4.198856e-07 4.2009494e-07 5.7631819e-07 -389.00402 0 487400 -389.00402 -389.00402 -3.3410714e-09 1.4546609e-09 -1.7147822e-09 -9.7630927e-09 -389.00402 0 487424 -389.00402 -389.00402 3.8817578e-09 8.2426493e-10 5.8251508e-09 4.9958577e-09 -389.00402 0 Loop time of 0.97396 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 = -389.002279206 -389.004016497 -389.004016497 Force two-norm initial, final = 0.433605 1.13438e-11 Force max component initial, final = 0.353949 7.05132e-12 Final line search alpha, max atom move = 1 7.05132e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83664 | 0.83664 | 0.83664 | 0.0 | 85.90 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 2.80 Comm | 0.0273 | 0.0273 | 0.0273 | 0.0 | 2.80 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.10 Other | | 0.08166 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 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 : 487424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487424 -389.00132 -389.00132 108.34046 130.31421 5.0580441 189.64912 -389.00132 0 487500 -389.0019 -389.0019 -1.6799758 -18.82782 20.173178 -6.3852851 -389.0019 0 487600 -389.00193 -389.00193 1.8063689 1.0914114 2.7635666 1.5641288 -389.00193 0 487700 -389.00193 -389.00193 0.10908897 0.16106246 0.1043866 0.061817852 -389.00193 0 487800 -389.00193 -389.00193 -0.025207824 -0.066418407 -0.0076529687 -0.0015520972 -389.00193 0 487900 -389.00193 -389.00193 -0.00042377564 -0.00087211828 -0.00039088371 -8.324932e-06 -389.00193 0 488000 -389.00193 -389.00193 7.3007766e-07 3.677689e-06 7.8294636e-07 -2.2704024e-06 -389.00193 0 488076 -389.00193 -389.00193 2.9204214e-06 3.9757014e-06 4.4939589e-06 2.9160397e-07 -389.00193 0 Loop time of 0.674693 on 1 procs for 652 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001322265 -389.001927425 -389.001927425 Force two-norm initial, final = 0.281958 7.29526e-09 Force max component initial, final = 0.229527 5.44094e-09 Final line search alpha, max atom move = 1 5.44094e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57048 | 0.57048 | 0.57048 | 0.0 | 84.55 Neigh | 0.027682 | 0.027682 | 0.027682 | 0.0 | 4.10 Comm | 0.019807 | 0.019807 | 0.019807 | 0.0 | 2.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.10 Other | | 0.05594 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 488076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488076 -389.0034 -389.0034 43.162979 52.449993 -3.3494645 80.388407 -389.0034 0 488100 -389.00344 -389.00344 -3.9091862 24.085106 -27.81267 -7.9999946 -389.00344 0 488200 -389.00345 -389.00345 1.190432 0.56611571 2.9933972 0.011783165 -389.00345 0 488300 -389.00345 -389.00345 -0.015978304 -0.02808235 -0.0066066501 -0.013245912 -389.00345 0 488398 -389.00345 -389.00345 -1.4960225e-05 6.4913019e-06 -5.3526148e-05 2.1541725e-06 -389.00345 0 Loop time of 0.32497 on 1 procs for 322 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003396479 -389.003451685 -389.003451685 Force two-norm initial, final = 0.116673 1.25026e-07 Force max component initial, final = 0.0973163 6.48065e-08 Final line search alpha, max atom move = 1 6.48065e-08 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28102 | 0.28102 | 0.28102 | 0.0 | 86.47 Neigh | 0.0072534 | 0.0072534 | 0.0072534 | 0.0 | 2.23 Comm | 0.0088933 | 0.0088933 | 0.0088933 | 0.0 | 2.74 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.09 Other | | 0.02745 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 488398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488398 -389.00767 -389.00767 -23.899854 -30.23965 -10.738816 -30.721095 -389.00767 0 488400 -389.00767 -389.00767 -9.1595114 8.4658773 -48.776014 12.831602 -389.00767 0 488500 -389.00779 -389.00779 0.49743909 1.1710773 -0.00087454015 0.3221145 -389.00779 0 488600 -389.00779 -389.00779 0.40637117 0.90013085 0.22514949 0.093833179 -389.00779 0 488700 -389.00779 -389.00779 0.56686118 0.41972971 0.81555867 0.46529514 -389.00779 0 488800 -389.00779 -389.00779 -0.0014643394 -0.0028037556 0.0098213275 -0.01141059 -389.00779 0 488900 -389.00779 -389.00779 -0.0020142733 -0.0011836539 -0.0039176966 -0.00094146944 -389.00779 0 489000 -389.00779 -389.00779 -4.0815609e-08 2.8452594e-07 1.1365546e-06 -1.5435274e-06 -389.00779 0 489100 -389.00779 -389.00779 1.1015456e-07 1.4944424e-07 1.0105613e-07 7.9963318e-08 -389.00779 0 489200 -389.00779 -389.00779 -1.4547991e-08 -9.0107605e-09 -1.1759607e-08 -2.2873605e-08 -389.00779 0 489242 -389.00779 -389.00779 -3.0794162e-10 -3.1396784e-10 -1.215519e-09 6.0566201e-10 -389.00779 0 Loop time of 0.835086 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007665763 -389.007790794 -389.007790794 Force two-norm initial, final = 0.0611584 2.17928e-12 Force max component initial, final = 0.0371934 1.47147e-12 Final line search alpha, max atom move = 1 1.47147e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73487 | 0.73487 | 0.73487 | 0.0 | 88.00 Neigh | 0.0052137 | 0.0052137 | 0.0052137 | 0.0 | 0.62 Comm | 0.02243 | 0.02243 | 0.02243 | 0.0 | 2.69 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.07156 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 489242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489242 -389.01489 -389.01489 -88.540084 -109.22159 -16.82368 -139.57498 -389.01489 0 489300 -389.01563 -389.01563 -3.4801505 -14.968244 22.933273 -18.405479 -389.01563 0 489400 -389.01566 -389.01566 0.55164982 -0.15271266 1.5753542 0.23230795 -389.01566 0 489500 -389.01566 -389.01566 0.0026336816 0.012191139 0.0043607149 -0.0086508092 -389.01566 0 489600 -389.01566 -389.01566 5.0378972e-05 0.0011447162 -0.0027379331 0.0017443539 -389.01566 0 489700 -389.01566 -389.01566 1.9653618e-08 1.8459586e-06 -2.061367e-06 2.7436926e-07 -389.01566 0 489800 -389.01566 -389.01566 4.7074118e-09 4.1170737e-09 -1.4751459e-08 2.4756621e-08 -389.01566 0 489900 -389.01566 -389.01566 -1.0751629e-08 -1.2114182e-08 -1.3685391e-08 -6.4553137e-09 -389.01566 0 489920 -389.01566 -389.01566 9.6640499e-10 1.407981e-09 4.5059427e-09 -3.0147087e-09 -389.01566 0 Loop time of 0.697008 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014893687 -389.015663716 -389.015663716 Force two-norm initial, final = 0.224435 7.99262e-12 Force max component initial, final = 0.168967 5.45312e-12 Final line search alpha, max atom move = 1 5.45312e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60175 | 0.60175 | 0.60175 | 0.0 | 86.33 Neigh | 0.015916 | 0.015916 | 0.015916 | 0.0 | 2.28 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 2.77 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.05921 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 489920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489920 -389.02725 -389.02725 -146.87743 -176.94178 -22.679784 -241.01074 -389.02725 0 490000 -389.02898 -389.02898 -12.226913 -12.983303 -5.8623561 -17.835079 -389.02898 0 490100 -389.02907 -389.02907 -6.4764398 -8.5618924 -8.7172785 -2.1501484 -389.02907 0 490200 -389.02909 -389.02909 -5.4553473 -8.1738933 -3.0884685 -5.1036799 -389.02909 0 490300 -389.02912 -389.02912 3.7991568 3.315788 4.7364664 3.345216 -389.02912 0 490400 -389.02912 -389.02912 -0.0047688019 0.017942756 -0.039870064 0.0076209027 -389.02912 0 490500 -389.02912 -389.02912 -0.00033006681 0.0019480359 -0.00421346 0.0012752237 -389.02912 0 490600 -389.02912 -389.02912 -5.4672027e-06 -5.9311633e-06 -5.0444764e-06 -5.4259682e-06 -389.02912 0 490700 -389.02912 -389.02912 -1.7818712e-08 6.0222893e-08 -2.2032325e-07 1.0664422e-07 -389.02912 0 490723 -389.02912 -389.02912 1.2204934e-08 1.7045177e-08 8.4124066e-09 1.1157218e-08 -389.02912 0 Loop time of 0.871794 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027246959 -389.029117965 -389.029117965 Force two-norm initial, final = 0.374999 4.52385e-11 Force max component initial, final = 0.291695 2.06251e-11 Final line search alpha, max atom move = 1 2.06251e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70179 | 0.70179 | 0.70179 | 0.0 | 80.50 Neigh | 0.073596 | 0.073596 | 0.073596 | 0.0 | 8.44 Comm | 0.026489 | 0.026489 | 0.026489 | 0.0 | 3.04 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.06898 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 159 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 : 490723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490723 -389.04772 -389.04772 -196.40731 -228.04533 -29.467536 -331.70906 -389.04772 0 490800 -389.05087 -389.05087 -21.29153 -10.45717 -31.47893 -21.93849 -389.05087 0 490900 -389.05092 -389.05092 2.6580986 2.6306007 3.3405762 2.0031188 -389.05092 0 491000 -389.05092 -389.05092 0.015498255 0.0042627839 0.08501948 -0.0427875 -389.05092 0 491100 -389.05092 -389.05092 -0.052239829 -0.056594761 0.41452501 -0.51464974 -389.05092 0 491200 -389.05092 -389.05092 0.00021771483 0.00043323579 -0.00050955967 0.00072946837 -389.05092 0 491300 -389.05092 -389.05092 0.0002182235 0.0017354475 0.0015109182 -0.0025916952 -389.05092 0 491400 -389.05092 -389.05092 -9.8718598e-06 -1.7228617e-05 -8.0350842e-06 -4.3518785e-06 -389.05092 0 491500 -389.05092 -389.05092 -5.8935847e-08 -3.6676871e-08 -5.8132697e-08 -8.1997973e-08 -389.05092 0 491570 -389.05092 -389.05092 3.4934367e-09 5.0308587e-09 8.5663231e-09 -3.1168717e-09 -389.05092 0 Loop time of 0.863378 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047715047 -389.050924574 -389.050924574 Force two-norm initial, final = 0.503606 1.79507e-11 Force max component initial, final = 0.401316 1.0357e-11 Final line search alpha, max atom move = 1 1.0357e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73521 | 0.73521 | 0.73521 | 0.0 | 85.16 Neigh | 0.02882 | 0.02882 | 0.02882 | 0.0 | 3.34 Comm | 0.024623 | 0.024623 | 0.024623 | 0.0 | 2.85 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.10 Other | | 0.07373 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 491570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491570 -389.0791 -389.0791 -233.92995 -257.48643 -37.598367 -406.70504 -389.0791 0 491600 -389.08316 -389.08316 -4.2761965 -2.767258 -8.2642549 -1.7970767 -389.08316 0 491700 -389.08353 -389.08353 1.7038655 0.34912357 3.2201259 1.542347 -389.08353 0 491800 -389.08353 -389.08353 0.469794 0.71108513 0.34508367 0.3532132 -389.08353 0 491900 -389.08354 -389.08354 0.78645484 -0.13939388 1.9821855 0.5165729 -389.08354 0 492000 -389.08354 -389.08354 -0.0049392499 -0.12231089 -0.059979906 0.16747305 -389.08354 0 492100 -389.08354 -389.08354 0.046009074 0.058526779 0.022316587 0.057183857 -389.08354 0 492200 -389.08354 -389.08354 -0.00029484307 0.00034751804 0.00081841346 -0.0020504607 -389.08354 0 492300 -389.08354 -389.08354 -5.2212812e-05 -3.2767133e-05 -0.00013138735 7.5160506e-06 -389.08354 0 492400 -389.08354 -389.08354 -1.533856e-06 -2.6084135e-06 -2.0962589e-06 1.031044e-07 -389.08354 0 492475 -389.08354 -389.08354 2.3480083e-09 -1.5772886e-08 1.2773284e-08 1.0043627e-08 -389.08354 0 Loop time of 0.925966 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 = -389.079102475 -389.083536712 -389.083536712 Force two-norm initial, final = 0.601967 4.18685e-11 Force max component initial, final = 0.491806 1.9066e-11 Final line search alpha, max atom move = 1 1.9066e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78588 | 0.78588 | 0.78588 | 0.0 | 84.87 Neigh | 0.036439 | 0.036439 | 0.036439 | 0.0 | 3.94 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.84 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.07631 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 72 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 : 492475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492475 -389.12268 -389.12268 -255.60024 -261.67287 -46.169646 -458.95821 -389.12268 0 492500 -389.12715 -389.12715 3.7254516 -0.7916944 4.885563 7.0824863 -389.12715 0 492600 -389.12781 -389.12781 6.3939394 4.5914513 3.5357574 11.054609 -389.12781 0 492700 -389.12782 -389.12782 0.3998417 0.41321901 0.20495069 0.58135538 -389.12782 0 492800 -389.12782 -389.12782 -0.034021865 0.14096079 -0.2856058 0.04257942 -389.12782 0 492900 -389.12782 -389.12782 -0.0088658963 -0.022753725 -0.012899302 0.0090553382 -389.12782 0 493000 -389.12782 -389.12782 -0.0010401473 -0.0012372163 -0.0010487817 -0.00083444387 -389.12782 0 493075 -389.12782 -389.12782 1.4873751e-05 -1.1732899e-05 3.0543387e-05 2.5810765e-05 -389.12782 0 Loop time of 0.608883 on 1 procs for 600 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 = -389.122682573 -389.127817844 -389.127817844 Force two-norm initial, final = 0.660981 5.17114e-08 Force max component initial, final = 0.554674 3.68839e-08 Final line search alpha, max atom move = 1 3.68839e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51075 | 0.51075 | 0.51075 | 0.0 | 83.88 Neigh | 0.030803 | 0.030803 | 0.030803 | 0.0 | 5.06 Comm | 0.017447 | 0.017447 | 0.017447 | 0.0 | 2.87 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.04921 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 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 : 493075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493075 -389.17697 -389.17697 -257.65292 -240.7943 -52.079239 -480.08524 -389.17697 0 493100 -389.1812 -389.1812 -46.310304 -50.620051 -42.514828 -45.796033 -389.1812 0 493200 -389.18198 -389.18198 2.9569109 3.1828801 2.9401062 2.7477463 -389.18198 0 493300 -389.18201 -389.18201 1.6368924 1.6584534 1.7471072 1.5051167 -389.18201 0 493400 -389.18202 -389.18202 -0.13136302 0.3539329 -0.18892083 -0.55910112 -389.18202 0 493500 -389.18202 -389.18202 -0.030896487 -0.066782741 -0.022424163 -0.0034825572 -389.18202 0 493600 -389.18202 -389.18202 0.00083307924 0.00608043 0.0056976042 -0.0092787965 -389.18202 0 493700 -389.18202 -389.18202 0.00022834787 0.0002469869 0.00019916827 0.00023888844 -389.18202 0 493746 -389.18202 -389.18202 3.8585915e-05 8.1857956e-05 5.5616231e-05 -2.1716442e-05 -389.18202 0 Loop time of 0.704103 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 = -389.176966497 -389.182016375 -389.182016375 Force two-norm initial, final = 0.672415 1.2706e-07 Force max component initial, final = 0.579857 9.88231e-08 Final line search alpha, max atom move = 1 9.88231e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57577 | 0.57577 | 0.57577 | 0.0 | 81.77 Neigh | 0.0511 | 0.0511 | 0.0511 | 0.0 | 7.26 Comm | 0.020952 | 0.020952 | 0.020952 | 0.0 | 2.98 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.09 Other | | 0.05549 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 106 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 : 493746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493746 -389.23741 -389.23741 -241.62843 -202.07296 -53.720547 -469.09178 -389.23741 0 493800 -389.24143 -389.24143 -0.11021021 1.3480484 -1.2780392 -0.40063981 -389.24143 0 493900 -389.24169 -389.24169 2.435843 2.1345186 2.2745115 2.898499 -389.24169 0 494000 -389.24169 -389.24169 -0.37334074 -1.1957836 0.073532491 0.002228889 -389.24169 0 494100 -389.24169 -389.24169 -0.36574393 -0.92465288 -0.15134572 -0.021233191 -389.24169 0 494200 -389.24169 -389.24169 -0.015770292 -0.049861442 -0.032686056 0.035236623 -389.24169 0 494300 -389.24169 -389.24169 0.00090409292 0.0033588676 0.0028861885 -0.0035327773 -389.24169 0 494400 -389.24169 -389.24169 0.0033370776 0.0051274447 -0.0042644674 0.0091482555 -389.24169 0 494500 -389.24169 -389.24169 0.00024834756 0.00021029131 0.00029312942 0.00024162195 -389.24169 0 494600 -389.24169 -389.24169 -2.3224363e-07 -2.2300968e-07 -2.7237902e-07 -2.0134218e-07 -389.24169 0 494670 -389.24169 -389.24169 4.5919226e-10 4.693283e-09 4.0526267e-10 -3.7209689e-09 -389.24169 0 Loop time of 0.962115 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 = -389.237405905 -389.241692837 -389.241692837 Force two-norm initial, final = 0.639551 1.65649e-11 Force max component initial, final = 0.566253 5.6627e-12 Final line search alpha, max atom move = 1 5.6627e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82613 | 0.82613 | 0.82613 | 0.0 | 85.87 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 2.85 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 2.81 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.09 Other | | 0.08038 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 494670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494670 -389.29745 -389.29745 -212.41037 -156.62693 -50.54734 -430.05685 -389.29745 0 494700 -389.3003 -389.3003 0.79162294 -13.207078 3.7939236 11.788023 -389.3003 0 494800 -389.30061 -389.30061 1.2384879 1.8338636 1.3378865 0.54371359 -389.30061 0 494900 -389.30061 -389.30061 -0.034698 -0.007043296 -0.072498435 -0.024552269 -389.30061 0 495000 -389.30061 -389.30061 0.012205759 0.021544325 -0.015381239 0.030454192 -389.30061 0 495100 -389.30061 -389.30061 0.065556964 0.053401804 0.091146742 0.052122346 -389.30061 0 495147 -389.30061 -389.30061 -0.00053593087 -0.0046822971 0.003718685 -0.00064418045 -389.30061 0 Loop time of 0.511626 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297446804 -389.300614857 -389.300614857 Force two-norm initial, final = 0.572366 7.28286e-06 Force max component initial, final = 0.518871 5.64675e-06 Final line search alpha, max atom move = 1 5.64675e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41784 | 0.41784 | 0.41784 | 0.0 | 81.67 Neigh | 0.037459 | 0.037459 | 0.037459 | 0.0 | 7.32 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 2.96 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.09 Other | | 0.0406 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 495147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495147 -389.35006 -389.35006 -174.37161 -111.9637 -42.397398 -368.75372 -389.35006 0 495200 -389.35192 -389.35192 56.94114 73.649101 48.446127 48.728191 -389.35192 0 495300 -389.35207 -389.35207 -1.1845108 0.22903855 -1.8023611 -1.9802097 -389.35207 0 495400 -389.35207 -389.35207 -0.8762292 -0.72538207 -0.21266302 -1.6906425 -389.35207 0 495500 -389.35207 -389.35207 0.006741869 0.088638038 -0.015208768 -0.053203663 -389.35207 0 495600 -389.35207 -389.35207 -0.0023064828 -0.011267305 -0.0021785204 0.0065263767 -389.35207 0 495700 -389.35207 -389.35207 -0.012959972 0.0138932 -0.055541417 0.0027682995 -389.35207 0 495800 -389.35207 -389.35207 -0.0032483855 -0.0011824776 -0.0019944618 -0.0065682171 -389.35207 0 495900 -389.35207 -389.35207 4.7252368e-05 -0.00097319591 -0.0059339439 0.0070488969 -389.35207 0 496000 -389.35207 -389.35207 7.6904268e-08 1.2139425e-05 -6.3715739e-06 -5.5371387e-06 -389.35207 0 496100 -389.35207 -389.35207 -1.3641786e-07 -1.3298594e-07 -1.1483397e-07 -1.6143367e-07 -389.35207 0 496164 -389.35207 -389.35207 -1.8466391e-09 4.961138e-09 -8.5384906e-09 -1.9625648e-09 -389.35207 0 Loop time of 1.05893 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 = -389.350058497 -389.352068091 -389.352068091 Force two-norm initial, final = 0.480191 1.86193e-11 Force max component initial, final = 0.444722 1.02934e-11 Final line search alpha, max atom move = 1 1.02934e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90381 | 0.90381 | 0.90381 | 0.0 | 85.35 Neigh | 0.035135 | 0.035135 | 0.035135 | 0.0 | 3.32 Comm | 0.030267 | 0.030267 | 0.030267 | 0.0 | 2.86 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.09 Other | | 0.08852 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 496164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496164 -389.3891 -389.3891 -132.04749 -74.191161 -30.174187 -291.77713 -389.3891 0 496200 -389.39002 -389.39002 -3.3740386 -1.0020042 0.13393348 -9.2540452 -389.39002 0 496300 -389.39013 -389.39013 -0.28720879 0.45662467 -0.86148775 -0.4567633 -389.39013 0 496400 -389.39014 -389.39014 -0.27302167 -0.39187935 -0.36958207 -0.057603602 -389.39014 0 496500 -389.39014 -389.39014 -0.54376769 0.060374793 -1.0892344 -0.60244341 -389.39014 0 496600 -389.39014 -389.39014 -0.01053062 0.053324397 -0.12438792 0.039471663 -389.39014 0 496700 -389.39014 -389.39014 -0.00037057742 0.0012675223 0.0018976761 -0.0042769307 -389.39014 0 496800 -389.39014 -389.39014 -2.15921e-06 -4.5517208e-06 -7.5199732e-06 5.594064e-06 -389.39014 0 496900 -389.39014 -389.39014 -2.47051e-06 -2.426286e-06 -2.562696e-06 -2.4225479e-06 -389.39014 0 497000 -389.39014 -389.39014 -1.8013193e-09 -2.131868e-09 -1.6133992e-09 -1.6586906e-09 -389.39014 0 497100 -389.39014 -389.39014 3.009121e-10 -2.4955366e-11 4.1428519e-10 5.1340648e-10 -389.39014 0 497189 -389.39014 -389.39014 -1.3513062e-09 -6.9814362e-10 -2.4457849e-09 -9.0999024e-10 -389.39014 0 Loop time of 1.04332 on 1 procs for 1025 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389098253 -389.390136217 -389.390136217 Force two-norm initial, final = 0.372463 3.42783e-12 Force max component initial, final = 0.351773 2.94783e-12 Final line search alpha, max atom move = 1 2.94783e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89926 | 0.89926 | 0.89926 | 0.0 | 86.19 Neigh | 0.026214 | 0.026214 | 0.026214 | 0.0 | 2.51 Comm | 0.02889 | 0.02889 | 0.02889 | 0.0 | 2.77 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.09 Other | | 0.08777 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 497189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497189 -389.41021 -389.41021 -88.633065 -46.854677 -15.760737 -203.28378 -389.41021 0 497200 -389.41047 -389.41047 -10.170714 -7.5610907 -4.8426011 -18.10845 -389.41047 0 497300 -389.41058 -389.41058 -3.7016373 4.2336642 -10.602432 -4.7361438 -389.41058 0 497400 -389.41058 -389.41058 -0.075541708 0.49158704 -0.025375574 -0.69283659 -389.41058 0 497500 -389.41058 -389.41058 -0.00040392789 -0.00048247241 -0.00060654107 -0.0001227702 -389.41058 0 497600 -389.41058 -389.41058 -5.1754809e-05 -3.5115365e-05 -6.726999e-05 -5.2879072e-05 -389.41058 0 497700 -389.41058 -389.41058 1.636267e-09 1.1978094e-09 2.0766162e-10 3.5033298e-09 -389.41058 0 497765 -389.41058 -389.41058 -2.4946892e-09 -3.4700091e-09 -6.5045468e-10 -3.3636038e-09 -389.41058 0 Loop time of 0.610584 on 1 procs for 576 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410213564 -389.410584504 -389.410584504 Force two-norm initial, final = 0.255119 7.20295e-12 Force max component initial, final = 0.245026 4.1817e-12 Final line search alpha, max atom move = 1 4.1817e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50931 | 0.50931 | 0.50931 | 0.0 | 83.41 Neigh | 0.032484 | 0.032484 | 0.032484 | 0.0 | 5.32 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 2.91 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.09 Other | | 0.05035 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 497765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497765 -389.41113 -389.41113 -42.549003 -23.000496 -0.84854914 -103.79796 -389.41113 0 497800 -389.41118 -389.41118 -0.31707561 1.034461 -1.6742311 -0.31145671 -389.41118 0 497900 -389.41119 -389.41119 0.034965133 -0.17402479 -0.56385266 0.84277285 -389.41119 0 498000 -389.41119 -389.41119 -0.11924746 0.83329894 -0.65136222 -0.5396791 -389.41119 0 498100 -389.41119 -389.41119 0.19654798 0.019916544 0.91118051 -0.34145312 -389.41119 0 498200 -389.41119 -389.41119 0.032485146 -0.0035416042 0.015105878 0.085891164 -389.41119 0 498300 -389.41119 -389.41119 0.027602617 0.026506235 0.019113291 0.037188326 -389.41119 0 498400 -389.41119 -389.41119 0.012507338 0.010245347 0.013386378 0.013890291 -389.41119 0 498495 -389.41119 -389.41119 0.0016273557 0.0016519682 0.0016873564 0.0015427425 -389.41119 0 Loop time of 0.73395 on 1 procs for 730 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 = -389.411134786 -389.411193504 -389.411193504 Force two-norm initial, final = 0.128828 3.43899e-06 Force max component initial, final = 0.125093 2.03331e-06 Final line search alpha, max atom move = 1 2.03331e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64102 | 0.64102 | 0.64102 | 0.0 | 87.34 Neigh | 0.010427 | 0.010427 | 0.010427 | 0.0 | 1.42 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 2.73 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.10 Other | | 0.06166 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 498495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498495 -389.39178 -389.39178 6.1571527 4.4859638 13.234581 0.7509136 -389.39178 0 498500 -389.3919 -389.3919 -36.257031 -41.87642 -41.345984 -25.54869 -389.3919 0 498600 -389.39191 -389.39191 0.076229283 0.0676436 0.082469479 0.078574771 -389.39191 0 498700 -389.39191 -389.39191 0.0033412388 -0.018865047 0.012496208 0.016392555 -389.39191 0 498800 -389.39191 -389.39191 6.2893589e-06 -0.00073474155 0.00053997096 0.00021363866 -389.39191 0 498900 -389.39191 -389.39191 2.2993451e-07 1.212543e-05 -6.638871e-06 -4.7967555e-06 -389.39191 0 499000 -389.39191 -389.39191 9.7360226e-09 1.2521065e-08 -8.4208882e-09 2.5107891e-08 -389.39191 0 499100 -389.39191 -389.39191 -2.6078002e-09 3.7034756e-10 -1.0175831e-08 1.9820829e-09 -389.39191 0 499121 -389.39191 -389.39191 8.7882981e-10 2.0173559e-09 1.0109212e-09 -3.9178769e-10 -389.39191 0 Loop time of 0.64812 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 = -389.39178376 -389.391912422 -389.391912422 Force two-norm initial, final = 0.0460114 3.08635e-12 Force max component initial, final = 0.0159487 2.43116e-12 Final line search alpha, max atom move = 1 2.43116e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56672 | 0.56672 | 0.56672 | 0.0 | 87.44 Neigh | 0.0072422 | 0.0072422 | 0.0072422 | 0.0 | 1.12 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 2.73 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.05571 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 499121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499121 -389.35448 -389.35448 54.37101 34.973382 24.905574 103.23407 -389.35448 0 499200 -389.35503 -389.35503 2.4353608 -0.070752976 5.5223578 1.8544774 -389.35503 0 499300 -389.35504 -389.35504 1.4739761 1.2626717 0.44526214 2.7139945 -389.35504 0 499400 -389.35504 -389.35504 0.7603761 0.33654598 2.2602457 -0.31566336 -389.35504 0 499500 -389.35504 -389.35504 0.4011451 0.52691643 0.52871537 0.14780352 -389.35504 0 499600 -389.35504 -389.35504 0.57605429 0.15729377 0.19653308 1.374336 -389.35504 0 499700 -389.35504 -389.35504 0.16685828 0.31325393 -0.10591083 0.29323175 -389.35504 0 499800 -389.35504 -389.35504 0.081045264 0.11183355 0.053165574 0.078136666 -389.35504 0 499900 -389.35504 -389.35504 2.6843886e-07 3.7452598e-05 2.1533579e-05 -5.818086e-05 -389.35504 0 500000 -389.35504 -389.35504 2.8247608e-07 -2.3327015e-06 -6.2764366e-07 3.8077734e-06 -389.35504 0 500100 -389.35504 -389.35504 1.0220919e-09 -2.9034061e-10 -4.9289579e-10 3.8495121e-09 -389.35504 0 500200 -389.35504 -389.35504 5.1442529e-10 1.6160872e-09 -1.719609e-09 1.6467977e-09 -389.35504 0 500219 -389.35504 -389.35504 4.220886e-09 3.5823736e-09 5.6481116e-09 3.4321727e-09 -389.35504 0 Loop time of 1.1101 on 1 procs for 1098 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354482819 -389.355037812 -389.355037812 Force two-norm initial, final = 0.155185 9.19124e-12 Force max component initial, final = 0.124408 6.80731e-12 Final line search alpha, max atom move = 1 6.80731e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95957 | 0.95957 | 0.95957 | 0.0 | 86.44 Neigh | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.21 Comm | 0.031216 | 0.031216 | 0.031216 | 0.0 | 2.81 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.09 Other | | 0.09347 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 500219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500219 -389.3037 -389.3037 101.53479 71.054504 33.66638 199.88348 -389.3037 0 500300 -389.30493 -389.30493 -2.4881996 1.8823453 -9.4890957 0.1421516 -389.30493 0 500400 -389.30497 -389.30497 0.11675232 0.51344176 -0.088858781 -0.074326027 -389.30497 0 500500 -389.30497 -389.30497 -0.0027570041 -0.025917281 0.0060555252 0.011590744 -389.30497 0 500600 -389.30497 -389.30497 -0.0028136468 -0.0031057611 -0.0019611118 -0.0033740675 -389.30497 0 500700 -389.30497 -389.30497 -9.722609e-06 -4.433465e-06 -1.2921269e-05 -1.1813093e-05 -389.30497 0 500800 -389.30497 -389.30497 -7.1986969e-09 4.0856777e-08 -1.9233031e-09 -6.0529565e-08 -389.30497 0 500811 -389.30497 -389.30497 3.4201769e-08 2.5129768e-08 2.3208937e-08 5.4266602e-08 -389.30497 0 Loop time of 0.628811 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303703879 -389.304972568 -389.304972568 Force two-norm initial, final = 0.280024 7.77343e-11 Force max component initial, final = 0.240908 6.54003e-11 Final line search alpha, max atom move = 1 6.54003e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52371 | 0.52371 | 0.52371 | 0.0 | 83.29 Neigh | 0.034342 | 0.034342 | 0.034342 | 0.0 | 5.46 Comm | 0.0185 | 0.0185 | 0.0185 | 0.0 | 2.94 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.09 Other | | 0.05155 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 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 : 500811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500811 -389.24541 -389.24541 147.1311 114.5115 39.378018 287.50377 -389.24541 0 500900 -389.24753 -389.24753 5.6214591 4.8809594 -9.2516115 21.23503 -389.24753 0 501000 -389.24757 -389.24757 0.85715692 1.1510295 0.82630777 0.59413351 -389.24757 0 501100 -389.24758 -389.24758 -0.057840924 0.26127089 -0.67175708 0.23696341 -389.24758 0 501200 -389.24758 -389.24758 -0.00076146079 -0.00038911585 -0.00057306867 -0.0013221979 -389.24758 0 501300 -389.24758 -389.24758 -9.2593986e-06 1.0548776e-05 -0.00011659586 7.8268893e-05 -389.24758 0 501383 -389.24758 -389.24758 -6.594184e-07 -6.2106792e-07 -1.8330127e-06 4.758254e-07 -389.24758 0 Loop time of 0.627681 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245407705 -389.247576463 -389.247576463 Force two-norm initial, final = 0.397871 2.45806e-09 Force max component initial, final = 0.346583 2.21055e-09 Final line search alpha, max atom move = 1 2.21055e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50536 | 0.50536 | 0.50536 | 0.0 | 80.51 Neigh | 0.052866 | 0.052866 | 0.052866 | 0.0 | 8.42 Comm | 0.018931 | 0.018931 | 0.018931 | 0.0 | 3.02 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.04983 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 105 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 : 501383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501383 -389.18625 -389.18625 186.32909 159.03975 41.188962 358.75856 -389.18625 0 501400 -389.18867 -389.18867 -16.367294 -9.9334841 -25.129423 -14.038974 -389.18867 0 501500 -389.18933 -389.18933 -2.4782736 -2.0960198 0.38405451 -5.7228555 -389.18933 0 501600 -389.18933 -389.18933 -1.4102175 -0.19512085 -1.0157102 -3.0198214 -389.18933 0 501700 -389.18933 -389.18933 -0.97615018 0.16375421 -1.4397319 -1.6524728 -389.18933 0 501800 -389.18933 -389.18933 0.12155344 0.1416074 0.053217251 0.16983567 -389.18933 0 501900 -389.18933 -389.18933 -0.0071931392 -0.0065258996 -0.0075825251 -0.0074709928 -389.18933 0 502000 -389.18933 -389.18933 0.0008275778 0.00069453169 0.0009059952 0.00088220651 -389.18933 0 502100 -389.18933 -389.18933 -6.4796426e-07 1.3533715e-07 -1.5836956e-06 -4.9553432e-07 -389.18933 0 502200 -389.18933 -389.18933 9.7650946e-10 4.5744944e-09 5.6078799e-09 -7.2528459e-09 -389.18933 0 502285 -389.18933 -389.18933 4.2839795e-10 1.274929e-09 7.5011003e-10 -7.3984518e-10 -389.18933 0 Loop time of 0.914358 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 = -389.186252504 -389.189329963 -389.189329963 Force two-norm initial, final = 0.497198 3.89856e-12 Force max component initial, final = 0.432614 1.53794e-12 Final line search alpha, max atom move = 1 1.53794e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77668 | 0.77668 | 0.77668 | 0.0 | 84.94 Neigh | 0.035609 | 0.035609 | 0.035609 | 0.0 | 3.89 Comm | 0.025693 | 0.025693 | 0.025693 | 0.0 | 2.81 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.07536 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 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 : 502285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502285 -389.13256 -389.13256 214.22089 197.47228 39.105465 406.08494 -389.13256 0 502300 -389.13526 -389.13526 167.60383 127.63396 340.23144 34.946102 -389.13526 0 502400 -389.13626 -389.13626 2.8105756 7.343821 2.6935842 -1.6056784 -389.13626 0 502500 -389.13628 -389.13628 2.6082652 6.6933302 0.18059827 0.95086706 -389.13628 0 502600 -389.13629 -389.13629 2.205581 4.831193 -0.31666938 2.1022194 -389.13629 0 502700 -389.1363 -389.1363 -0.29643074 -0.48987643 -0.26024675 -0.13916904 -389.1363 0 502800 -389.1363 -389.1363 -0.18348387 -0.36277472 -0.10094293 -0.08673395 -389.1363 0 502900 -389.1363 -389.1363 -0.22480541 -0.33613021 0.011122075 -0.34940809 -389.1363 0 503000 -389.1363 -389.1363 -0.045433173 -0.05517129 -0.03320528 -0.04792295 -389.1363 0 503100 -389.1363 -389.1363 -0.0038373187 -0.0032447652 -0.0038078892 -0.0044593018 -389.1363 0 503200 -389.1363 -389.1363 -1.6663011e-06 -1.7923223e-06 -1.4341536e-06 -1.7724275e-06 -389.1363 0 503300 -389.1363 -389.1363 4.5539266e-09 -2.9463611e-08 3.8045397e-08 5.0799946e-09 -389.1363 0 503309 -389.1363 -389.1363 -4.1270843e-08 -4.9452591e-08 -6.4836041e-08 -9.5238963e-09 -389.1363 0 Loop time of 1.10035 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132558031 -389.136302347 -389.136302347 Force two-norm initial, final = 0.566482 1.00429e-10 Force max component initial, final = 0.489885 7.82709e-11 Final line search alpha, max atom move = 1 7.82709e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91894 | 0.91894 | 0.91894 | 0.0 | 83.51 Neigh | 0.056833 | 0.056833 | 0.056833 | 0.0 | 5.16 Comm | 0.031976 | 0.031976 | 0.031976 | 0.0 | 2.91 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.09 Other | | 0.09134 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 121 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 : 503309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503309 -389.08913 -389.08913 226.32322 222.23162 33.999953 422.73808 -389.08913 0 503400 -389.09296 -389.09296 -1.8322604 -0.74167754 -3.0587781 -1.6963255 -389.09296 0 503500 -389.09303 -389.09303 -2.4239467 -2.3602975 -2.295875 -2.6156677 -389.09303 0 503600 -389.09303 -389.09303 0.82191575 1.1547763 0.66115582 0.64981514 -389.09303 0 503700 -389.09303 -389.09303 0.32934438 0.28916132 0.32873282 0.37013902 -389.09303 0 503800 -389.09303 -389.09303 0.050727264 0.043780223 0.065957849 0.042443721 -389.09303 0 503900 -389.09303 -389.09303 0.11971471 0.23959183 0.01892219 0.10063012 -389.09303 0 504000 -389.09303 -389.09303 0.069086952 0.044709993 0.10508895 0.057461919 -389.09303 0 504100 -389.09303 -389.09303 -0.0027915242 -0.0050683628 -0.002457118 -0.00084909188 -389.09303 0 504200 -389.09303 -389.09303 2.7356817e-06 -1.4703265e-05 5.0707145e-05 -2.7796835e-05 -389.09303 0 504300 -389.09303 -389.09303 -1.3149348e-07 1.5344945e-07 -5.7408771e-07 2.6157821e-08 -389.09303 0 504301 -389.09303 -389.09303 8.23123e-07 5.7266496e-07 1.2118285e-06 6.8487549e-07 -389.09303 0 Loop time of 1.02349 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 = -389.089126164 -389.093026756 -389.093026756 Force two-norm initial, final = 0.594786 2.039e-09 Force max component initial, final = 0.510229 1.4638e-09 Final line search alpha, max atom move = 1 1.4638e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86695 | 0.86695 | 0.86695 | 0.0 | 84.70 Neigh | 0.039791 | 0.039791 | 0.039791 | 0.0 | 3.89 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 2.86 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.09 Other | | 0.08627 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 504301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504301 -389.05826 -389.05826 219.22663 226.19121 27.233248 404.25543 -389.05826 0 504400 -389.06162 -389.06162 3.5760919 1.3415105 5.5582666 3.8284987 -389.06162 0 504500 -389.06165 -389.06165 -3.2254605 -1.189294 -2.7714425 -5.7156451 -389.06165 0 504600 -389.06165 -389.06165 -0.06445642 0.27883766 -0.67632725 0.20412033 -389.06165 0 504700 -389.06165 -389.06165 0.0066896865 0.04521263 -0.052931497 0.027787927 -389.06165 0 504800 -389.06165 -389.06165 0.024929043 0.01941569 0.03526619 0.020105251 -389.06165 0 504900 -389.06165 -389.06165 0.0066711474 -0.0057749074 0.021879012 0.003909338 -389.06165 0 505000 -389.06165 -389.06165 0.009955424 0.010576462 0.011201347 0.0080884631 -389.06165 0 505100 -389.06165 -389.06165 1.215441e-05 0.00038789375 -0.00041947147 6.8040947e-05 -389.06165 0 505200 -389.06165 -389.06165 6.2087271e-06 5.774671e-06 5.2297558e-06 7.6217546e-06 -389.06165 0 505300 -389.06165 -389.06165 -1.7142213e-08 1.7526567e-08 -8.1868169e-09 -6.076639e-08 -389.06165 0 505399 -389.06165 -389.06165 4.8251507e-09 8.5124129e-09 3.2594734e-10 5.637092e-09 -389.06165 0 Loop time of 1.12861 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05825713 -389.061652268 -389.061652268 Force two-norm initial, final = 0.573642 1.57049e-11 Force max component initial, final = 0.48819 1.02836e-11 Final line search alpha, max atom move = 1 1.02836e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96615 | 0.96615 | 0.96615 | 0.0 | 85.61 Neigh | 0.035137 | 0.035137 | 0.035137 | 0.0 | 3.11 Comm | 0.031723 | 0.031723 | 0.031723 | 0.0 | 2.81 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.09 Other | | 0.09434 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 76 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 : 505399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505399 -389.03949 -389.03949 191.61783 204.50358 20.020697 350.3292 -389.03949 0 505400 -389.03955 -389.03955 -82.700358 -74.91009 -191.52621 18.33523 -389.03955 0 505500 -389.04179 -389.04179 -3.8935568 -10.560585 -1.3347801 0.21469422 -389.04179 0 505600 -389.04184 -389.04184 1.8361335 0.64847806 -0.67079527 5.5307178 -389.04184 0 505700 -389.04184 -389.04184 1.1685737 -0.068272689 2.0627595 1.5112343 -389.04184 0 505800 -389.04184 -389.04184 0.28764557 -0.76446902 1.0097264 0.61767932 -389.04184 0 505900 -389.04184 -389.04184 0.28355298 0.0172982 0.55101276 0.28234796 -389.04184 0 506000 -389.04184 -389.04184 0.06708064 0.05178774 -0.12387474 0.27332892 -389.04184 0 506100 -389.04184 -389.04184 0.14152763 0.31648924 0.10162257 0.0064710755 -389.04184 0 506200 -389.04184 -389.04184 -0.017353149 -0.01469905 -0.00058504276 -0.036775355 -389.04184 0 506300 -389.04184 -389.04184 0.0004023739 0.00039619942 0.00058439454 0.00022652775 -389.04184 0 506400 -389.04184 -389.04184 -7.8781085e-07 -8.6313367e-07 -1.416093e-06 -8.420583e-08 -389.04184 0 506500 -389.04184 -389.04184 -9.9703796e-07 -8.4369036e-07 -1.129999e-06 -1.0174245e-06 -389.04184 0 506555 -389.04184 -389.04184 1.7321476e-09 4.7782e-09 3.4443821e-10 7.3804704e-11 -389.04184 0 Loop time of 1.20388 on 1 procs for 1156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039486354 -389.041841489 -389.041841489 Force two-norm initial, final = 0.500001 7.72759e-12 Force max component initial, final = 0.423298 5.77517e-12 Final line search alpha, max atom move = 1 5.77517e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 85.90 Neigh | 0.033659 | 0.033659 | 0.033659 | 0.0 | 2.80 Comm | 0.033439 | 0.033439 | 0.033439 | 0.0 | 2.78 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.10 Other | | 0.1012 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 506555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506555 -389.03041 -389.03041 145.9907 157.40291 13.180175 267.38902 -389.03041 0 506600 -389.03149 -389.03149 -11.974698 0.31456354 -21.612744 -14.625915 -389.03149 0 506700 -389.03159 -389.03159 2.7420053 5.5275646 0.048413749 2.6500377 -389.03159 0 506800 -389.03159 -389.03159 1.802113 3.2204113 0.9277127 1.258215 -389.03159 0 506900 -389.0316 -389.0316 1.8964773 3.2110777 -1.1258672 3.6042216 -389.0316 0 507000 -389.0316 -389.0316 -0.044813427 -0.028095936 -0.23566922 0.12932487 -389.0316 0 507100 -389.0316 -389.0316 -0.0026350354 -0.0013051642 -0.0068253383 0.00022539625 -389.0316 0 507200 -389.0316 -389.0316 -0.00050095928 -0.00070019154 0.00094345018 -0.0017461365 -389.0316 0 507272 -389.0316 -389.0316 -0.0061403706 -0.0042703018 -0.0048969573 -0.0092538526 -389.0316 0 Loop time of 0.712404 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030412102 -389.031604907 -389.031604907 Force two-norm initial, final = 0.380727 1.36889e-05 Force max component initial, final = 0.323235 1.11861e-05 Final line search alpha, max atom move = 1 1.11861e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61267 | 0.61267 | 0.61267 | 0.0 | 86.00 Neigh | 0.0195 | 0.0195 | 0.0195 | 0.0 | 2.74 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 2.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.05983 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 507272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507272 -389.02836 -389.02836 89.836871 92.405108 7.4269198 169.67858 -389.02836 0 507300 -389.02863 -389.02863 16.380736 20.73537 -7.1705622 35.577402 -389.02863 0 507400 -389.0287 -389.0287 -1.687764 -2.222785 -2.9304009 0.089893984 -389.0287 0 507500 -389.0287 -389.0287 0.021407407 0.06653983 -0.08427735 0.081959741 -389.0287 0 507600 -389.0287 -389.0287 0.025819927 -0.0030027916 0.045061155 0.035401418 -389.0287 0 507700 -389.0287 -389.0287 -0.0017648701 -0.0031509887 -0.0036769315 0.0015333099 -389.0287 0 507706 -389.0287 -389.0287 -0.00087243596 0.0010072292 -0.00072952732 -0.0028950098 -389.0287 0 Loop time of 0.441004 on 1 procs for 434 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 = -389.028355709 -389.028702628 -389.028702628 Force two-norm initial, final = 0.235637 4.04807e-06 Force max component initial, final = 0.205189 3.50077e-06 Final line search alpha, max atom move = 1 3.50077e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3709 | 0.3709 | 0.3709 | 0.0 | 84.10 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 4.70 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 2.85 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.09 Other | | 0.0363 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 507706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507706 -389.03164 -389.03164 28.204619 16.93624 2.3997798 65.277838 -389.03164 0 507800 -389.03166 -389.03166 -1.5956897 -2.5481027 -0.22932493 -2.0096413 -389.03166 0 507900 -389.03166 -389.03166 -1.287408 -1.9235574 -1.9682854 0.02961876 -389.03166 0 508000 -389.03166 -389.03166 -0.86266271 -0.52875458 -0.41567534 -1.6435582 -389.03166 0 508100 -389.03166 -389.03166 -0.0046335347 -0.01217834 -0.008970006 0.0072477417 -389.03166 0 508200 -389.03166 -389.03166 2.6549699e-06 -0.00017406067 6.2014449e-05 0.00012001113 -389.03166 0 508210 -389.03166 -389.03166 0.00042378014 0.00092341511 0.00020726974 0.00014065557 -389.03166 0 Loop time of 0.514189 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 = -389.031640389 -389.031664461 -389.031664461 Force two-norm initial, final = 0.0826637 1.16017e-06 Force max component initial, final = 0.0789548 1.11694e-06 Final line search alpha, max atom move = 1 1.11694e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44635 | 0.44635 | 0.44635 | 0.0 | 86.81 Neigh | 0.0082889 | 0.0082889 | 0.0082889 | 0.0 | 1.61 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 2.77 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.04464 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 508210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508210 -389.03992 -389.03992 -33.067466 -58.668349 -0.86493748 -39.669112 -389.03992 0 508300 -389.04017 -389.04017 1.8264535 3.5256479 3.639298 -1.6855855 -389.04017 0 508400 -389.04018 -389.04018 0.4284065 0.50209585 0.96957005 -0.18644638 -389.04018 0 508500 -389.04018 -389.04018 0.72444133 1.7085654 0.61687209 -0.15211354 -389.04018 0 508600 -389.04018 -389.04018 0.19072774 0.18399372 0.21873919 0.16945031 -389.04018 0 508700 -389.04018 -389.04018 -0.0015520435 0.0047332733 -0.020558262 0.011168858 -389.04018 0 508800 -389.04018 -389.04018 1.1127211e-05 1.5051498e-05 1.4622676e-05 3.7074585e-06 -389.04018 0 508900 -389.04018 -389.04018 -3.0600292e-06 -7.0131259e-06 -6.3114606e-06 4.1444991e-06 -389.04018 0 509000 -389.04018 -389.04018 -8.1697912e-09 -5.3038532e-09 -3.818823e-08 1.8982709e-08 -389.04018 0 509095 -389.04018 -389.04018 2.6261049e-09 3.5984173e-09 1.2718227e-09 3.0080746e-09 -389.04018 0 Loop time of 0.891551 on 1 procs for 885 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 = -389.039921045 -389.040177927 -389.040177927 Force two-norm initial, final = 0.0960454 7.90105e-12 Force max component initial, final = 0.0709634 4.35238e-12 Final line search alpha, max atom move = 1 4.35238e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77497 | 0.77497 | 0.77497 | 0.0 | 86.92 Neigh | 0.014857 | 0.014857 | 0.014857 | 0.0 | 1.67 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 2.73 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.07636 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 509095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509095 -389.05409 -389.05409 -90.490563 -127.40577 -3.1789803 -140.88694 -389.05409 0 509100 -389.05459 -389.05459 17.27291 174.00482 -198.18109 75.995001 -389.05459 0 509200 -389.05504 -389.05504 -0.57797149 -0.53150212 -0.39970689 -0.80270546 -389.05504 0 509300 -389.05504 -389.05504 -0.25277004 0.17141974 -0.69603396 -0.2336959 -389.05504 0 509400 -389.05504 -389.05504 -0.28499596 -0.55622694 -0.062737642 -0.2360233 -389.05504 0 509500 -389.05504 -389.05504 0.34976045 0.20048494 0.6491491 0.1996473 -389.05504 0 509600 -389.05504 -389.05504 -0.00023148403 -0.0002293294 0.0062487187 -0.0067138414 -389.05504 0 509700 -389.05504 -389.05504 -2.4337363e-05 -1.4368911e-05 -4.8834568e-05 -9.8086098e-06 -389.05504 0 509800 -389.05504 -389.05504 -1.6742301e-08 -3.8670365e-08 -1.5294254e-08 3.7377148e-09 -389.05504 0 509900 -389.05504 -389.05504 3.8369663e-08 4.5366954e-08 -1.396751e-08 8.3709546e-08 -389.05504 0 509971 -389.05504 -389.05504 2.0736684e-09 -4.3484156e-09 6.3976684e-09 4.1717523e-09 -389.05504 0 Loop time of 0.888089 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054091084 -389.055041651 -389.055041651 Force two-norm initial, final = 0.241589 1.14758e-11 Force max component initial, final = 0.170394 7.7348e-12 Final line search alpha, max atom move = 1 7.7348e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77344 | 0.77344 | 0.77344 | 0.0 | 87.09 Neigh | 0.012118 | 0.012118 | 0.012118 | 0.0 | 1.36 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 2.76 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07696 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 509971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509971 -389.07579 -389.07579 -140.2443 -182.41142 -6.0057885 -232.31568 -389.07579 0 510000 -389.07752 -389.07752 -14.802013 -26.60135 -22.449236 4.6445475 -389.07752 0 510100 -389.07769 -389.07769 -0.34296146 -7.0622569 -2.2885693 8.3219418 -389.07769 0 510200 -389.0777 -389.0777 0.22548939 0.18828761 0.32691096 0.16126959 -389.0777 0 510300 -389.0777 -389.0777 0.010077627 0.081690177 -0.007225161 -0.044232135 -389.0777 0 510400 -389.0777 -389.0777 -0.0043866714 -0.0045548009 -0.0047072117 -0.0038980015 -389.0777 0 510500 -389.0777 -389.0777 -1.5305349e-05 -1.7963927e-05 -6.8825229e-05 4.0873109e-05 -389.0777 0 510600 -389.0777 -389.0777 -3.7452937e-06 -6.4680853e-06 -4.6215308e-06 -1.4626483e-07 -389.0777 0 510700 -389.0777 -389.0777 2.1443838e-06 2.1173527e-07 3.9413664e-06 2.2800499e-06 -389.0777 0 510771 -389.0777 -389.0777 2.1695247e-09 -1.6674863e-09 6.7441402e-09 1.4319203e-09 -389.0777 0 Loop time of 0.811063 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 = -389.075793985 -389.077698297 -389.077698297 Force two-norm initial, final = 0.371624 8.9134e-12 Force max component initial, final = 0.280902 8.15035e-12 Final line search alpha, max atom move = 1 8.15035e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68515 | 0.68515 | 0.68515 | 0.0 | 84.48 Neigh | 0.033209 | 0.033209 | 0.033209 | 0.0 | 4.09 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 2.89 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.10 Other | | 0.06836 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 510771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510771 -389.10662 -389.10662 -178.56106 -217.56356 -10.220452 -307.89917 -389.10662 0 510800 -389.10915 -389.10915 -26.883492 -46.67248 2.9440264 -36.922023 -389.10915 0 510900 -389.10943 -389.10943 4.4246233 18.783186 -2.8106208 -2.6986951 -389.10943 0 511000 -389.10944 -389.10944 0.013480176 -0.17306463 0.38975259 -0.17624743 -389.10944 0 511100 -389.10944 -389.10944 0.0089630039 0.0044645965 0.051949437 -0.029525022 -389.10944 0 511200 -389.10944 -389.10944 0.00089457297 -0.00033352406 0.00092182357 0.0020954194 -389.10944 0 511300 -389.10944 -389.10944 -5.6294028e-06 6.5343498e-05 -8.2519941e-05 2.8823428e-07 -389.10944 0 511400 -389.10944 -389.10944 -7.5787074e-07 -7.5038714e-07 -7.5638174e-07 -7.6684334e-07 -389.10944 0 511500 -389.10944 -389.10944 1.0510984e-08 -4.2763871e-08 2.4478215e-08 4.9818609e-08 -389.10944 0 511516 -389.10944 -389.10944 3.9133546e-08 5.1440998e-08 3.0420879e-08 3.5538763e-08 -389.10944 0 Loop time of 0.775061 on 1 procs for 745 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106615356 -389.109443574 -389.109443574 Force two-norm initial, final = 0.4726 8.75671e-11 Force max component initial, final = 0.37216 6.21627e-11 Final line search alpha, max atom move = 1 6.21627e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64645 | 0.64645 | 0.64645 | 0.0 | 83.41 Neigh | 0.04106 | 0.04106 | 0.04106 | 0.0 | 5.30 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 2.93 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.06392 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 511516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511516 -389.14705 -389.14705 -202.806 -229.6884 -15.816845 -362.91275 -389.14705 0 511600 -389.15042 -389.15042 0.74438161 1.7449538 -1.7133666 2.2015577 -389.15042 0 511700 -389.15048 -389.15048 -0.23613727 0.097462609 -0.66023975 -0.14563468 -389.15048 0 511800 -389.15048 -389.15048 -0.74448525 -0.18496525 -1.6703675 -0.37812304 -389.15048 0 511900 -389.15048 -389.15048 -0.26812347 -0.01496976 -0.19407688 -0.59532378 -389.15048 0 511995 -389.15048 -389.15048 0.02998315 0.034957085 0.029346708 0.025645656 -389.15048 0 Loop time of 0.470496 on 1 procs for 479 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 = -389.147048527 -389.150479599 -389.150479599 Force two-norm initial, final = 0.537537 6.41784e-05 Force max component initial, final = 0.438465 4.22226e-05 Final line search alpha, max atom move = 1 4.22226e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39778 | 0.39778 | 0.39778 | 0.0 | 84.54 Neigh | 0.020302 | 0.020302 | 0.020302 | 0.0 | 4.31 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 2.85 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.09 Other | | 0.03849 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 511995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511995 -389.19565 -389.19565 -210.7159 -218.59458 -21.244478 -392.30864 -389.19565 0 512000 -389.19741 -389.19741 82.261367 255.05997 -370.97279 362.69693 -389.19741 0 512100 -389.19906 -389.19906 1.1306381 0.35157464 2.5760559 0.4642839 -389.19906 0 512200 -389.19917 -389.19917 -0.42644515 0.70140861 -1.4904313 -0.49031278 -389.19917 0 512300 -389.19917 -389.19917 -0.090675084 -0.10395981 -0.097201596 -0.070863843 -389.19917 0 512400 -389.19917 -389.19917 0.0073836218 -0.031489267 0.094926679 -0.041286546 -389.19917 0 512500 -389.19917 -389.19917 -0.0032763857 -0.0049793808 -0.0016534995 -0.0031962768 -389.19917 0 512600 -389.19917 -389.19917 -0.00017228789 -0.00036197759 -0.00015367971 -1.2063583e-06 -389.19917 0 512700 -389.19917 -389.19917 5.6777841e-08 4.4974347e-08 9.9019684e-08 2.6339491e-08 -389.19917 0 512800 -389.19917 -389.19917 -2.6394116e-08 -2.6653522e-08 -2.9843239e-08 -2.2685586e-08 -389.19917 0 512865 -389.19917 -389.19917 6.8413036e-10 -1.8287992e-08 1.5015198e-08 5.3251851e-09 -389.19917 0 Loop time of 0.869076 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195650249 -389.199169561 -389.199169561 Force two-norm initial, final = 0.561569 3.01545e-11 Force max component initial, final = 0.473758 2.20778e-11 Final line search alpha, max atom move = 1 2.20778e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73707 | 0.73707 | 0.73707 | 0.0 | 84.81 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 3.88 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 2.90 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.10 Other | | 0.07204 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 512865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512865 -389.24873 -389.24873 -201.78637 -188.55413 -24.061811 -392.74317 -389.24873 0 512900 -389.25153 -389.25153 10.446738 27.147422 13.931772 -9.7389801 -389.25153 0 513000 -389.25179 -389.25179 9.5530315 11.432445 7.2997788 9.9268711 -389.25179 0 513100 -389.25182 -389.25182 -1.8376335 -0.50343657 -2.5582395 -2.4512244 -389.25182 0 513200 -389.25182 -389.25182 -1.2957754 -0.22827041 -1.2062764 -2.4527794 -389.25182 0 513300 -389.25182 -389.25182 0.15644359 0.19372454 0.073446615 0.20215963 -389.25182 0 513400 -389.25182 -389.25182 0.001077228 0.0011999151 0.00078628591 0.001245483 -389.25182 0 513500 -389.25182 -389.25182 4.0471541e-05 3.4999927e-05 4.7138864e-05 3.9275832e-05 -389.25182 0 513600 -389.25182 -389.25182 -1.1904347e-08 -1.1034136e-08 -2.3336537e-08 -1.3423685e-09 -389.25182 0 513700 -389.25182 -389.25182 -9.0211362e-10 3.6202795e-10 -1.770397e-09 -1.2979718e-09 -389.25182 0 513751 -389.25182 -389.25182 -1.6914278e-09 3.0724526e-10 -2.2729175e-09 -3.1086111e-09 -389.25182 0 Loop time of 0.892509 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 = -389.24872914 -389.251822306 -389.251822306 Force two-norm initial, final = 0.544173 5.09863e-12 Force max component initial, final = 0.474064 3.75256e-12 Final line search alpha, max atom move = 1 3.75256e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73964 | 0.73964 | 0.73964 | 0.0 | 82.87 Neigh | 0.052975 | 0.052975 | 0.052975 | 0.0 | 5.94 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 2.95 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.0726 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 513751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513751 -389.30085 -389.30085 -179.41506 -148.39729 -23.303916 -366.54397 -389.30085 0 513800 -389.30304 -389.30304 -0.78970997 7.0394723 -10.319123 0.91052042 -389.30304 0 513900 -389.30319 -389.30319 -1.5811219 -1.134476 -1.4477866 -2.161103 -389.30319 0 514000 -389.30319 -389.30319 -1.9916621 -1.4063292 -1.7402342 -2.8284228 -389.30319 0 514100 -389.30319 -389.30319 -0.96316355 -0.74271516 -1.3392353 -0.8075402 -389.30319 0 514200 -389.3032 -389.3032 -0.0076246443 -0.17270207 0.23179652 -0.081968381 -389.3032 0 514300 -389.3032 -389.3032 0.0025123829 0.0023654642 0.0032278209 0.0019438636 -389.3032 0 514400 -389.3032 -389.3032 -0.00022080429 -0.00025477262 -0.00019053727 -0.00021710297 -389.3032 0 514500 -389.3032 -389.3032 -2.9173997e-05 -3.1810147e-05 -3.0592205e-05 -2.5119638e-05 -389.3032 0 514600 -389.3032 -389.3032 2.064065e-07 4.2034218e-07 7.1490869e-07 -5.1603137e-07 -389.3032 0 514700 -389.3032 -389.3032 1.1410605e-07 7.3785708e-08 3.3020319e-09 2.6523041e-07 -389.3032 0 514800 -389.3032 -389.3032 -2.5426242e-07 -2.1421999e-07 -2.2366039e-07 -3.2490689e-07 -389.3032 0 514859 -389.3032 -389.3032 -7.8190178e-09 -1.6206068e-10 -3.2154098e-09 -2.0079583e-08 -389.3032 0 Loop time of 1.09364 on 1 procs for 1108 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300853474 -389.303195183 -389.303195183 Force two-norm initial, final = 0.492805 2.55981e-11 Force max component initial, final = 0.442254 2.42296e-11 Final line search alpha, max atom move = 1 2.42296e-11 Iterations, force evaluations = 1108 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93133 | 0.93133 | 0.93133 | 0.0 | 85.16 Neigh | 0.038131 | 0.038131 | 0.038131 | 0.0 | 3.49 Comm | 0.031261 | 0.031261 | 0.031261 | 0.0 | 2.86 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.11 Other | | 0.09153 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 514859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514859 -389.34592 -389.34592 -148.46144 -108.18932 -18.831203 -318.36378 -389.34592 0 514900 -389.34727 -389.34727 -30.045564 -49.921328 -42.308432 2.0930696 -389.34727 0 515000 -389.34742 -389.34742 0.1537223 0.12871609 -0.059306031 0.39175684 -389.34742 0 515100 -389.34742 -389.34742 -0.060712923 -0.13398346 0.10516322 -0.15331853 -389.34742 0 515200 -389.34742 -389.34742 -0.0081690505 0.019229693 -0.029546874 -0.01418997 -389.34742 0 515300 -389.34742 -389.34742 -0.0068892497 0.013886571 0.010335181 -0.0448895 -389.34742 0 515400 -389.34742 -389.34742 0.0011915921 0.0010945373 0.0015609103 0.00091932877 -389.34742 0 515500 -389.34742 -389.34742 1.6728768e-05 2.8043301e-05 -2.5085562e-06 2.4651558e-05 -389.34742 0 515600 -389.34742 -389.34742 -1.5476284e-09 -3.2816196e-08 -1.486266e-07 1.7679991e-07 -389.34742 0 515694 -389.34742 -389.34742 -2.4719498e-09 -1.53924e-08 4.0999576e-09 3.8765935e-09 -389.34742 0 Loop time of 0.840682 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345922791 -389.347423022 -389.347423022 Force two-norm initial, final = 0.417093 2.88561e-11 Force max component initial, final = 0.383987 1.85596e-11 Final line search alpha, max atom move = 1 1.85596e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71393 | 0.71393 | 0.71393 | 0.0 | 84.92 Neigh | 0.030762 | 0.030762 | 0.030762 | 0.0 | 3.66 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 2.85 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.10 Other | | 0.071 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 515694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515694 -389.37829 -389.37829 -111.99071 -72.313277 -10.732882 -252.92598 -389.37829 0 515700 -389.3787 -389.3787 17.5055 23.143739 24.050866 5.3218942 -389.3787 0 515800 -389.37904 -389.37904 1.8809705 1.581036 1.792193 2.2696826 -389.37904 0 515900 -389.37905 -389.37905 1.7733413 2.6561738 0.81832687 1.8455233 -389.37905 0 516000 -389.37905 -389.37905 0.71397137 1.2071981 0.85806021 0.076655817 -389.37905 0 516100 -389.37905 -389.37905 -0.027307337 -0.6291281 0.098896004 0.44831009 -389.37905 0 516200 -389.37905 -389.37905 -0.030721977 -0.00938822 -0.035569365 -0.047208346 -389.37905 0 516300 -389.37905 -389.37905 0.00012073487 0.00038018078 -0.00053020666 0.00051223048 -389.37905 0 516400 -389.37905 -389.37905 -5.2732386e-05 -5.8992893e-05 -4.6996259e-05 -5.2208007e-05 -389.37905 0 516500 -389.37905 -389.37905 -4.3008596e-08 -1.3842584e-07 -5.6524282e-08 6.5924332e-08 -389.37905 0 516540 -389.37905 -389.37905 7.3843411e-09 -4.2846014e-09 -7.2603438e-09 3.3697969e-08 -389.37905 0 Loop time of 0.866699 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378293527 -389.3790519 -389.3790519 Force two-norm initial, final = 0.323695 4.30994e-11 Force max component initial, final = 0.304976 4.06372e-11 Final line search alpha, max atom move = 1 4.06372e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73661 | 0.73661 | 0.73661 | 0.0 | 84.99 Neigh | 0.030807 | 0.030807 | 0.030807 | 0.0 | 3.55 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.84 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.07369 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 516540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516540 -389.39372 -389.39372 -72.995029 -44.214874 0.013410928 -174.78362 -389.39372 0 516600 -389.39395 -389.39395 -3.3479499 -7.4286914 -3.1033876 0.48822935 -389.39395 0 516700 -389.39396 -389.39396 0.26714325 0.28220205 -0.14586331 0.66509102 -389.39396 0 516800 -389.39396 -389.39396 0.51360137 0.37321277 0.94791457 0.21967678 -389.39396 0 516900 -389.39396 -389.39396 -0.24544963 0.10610555 0.62149277 -1.4639472 -389.39396 0 517000 -389.39396 -389.39396 -0.00019011364 0.00070587712 -0.0010289787 -0.00024723937 -389.39396 0 517100 -389.39396 -389.39396 -0.0001017188 -0.00023411608 -1.5597077e-05 -5.5443253e-05 -389.39396 0 517200 -389.39396 -389.39396 -7.3730348e-07 -1.0140473e-06 3.3832944e-06 -4.5811576e-06 -389.39396 0 517300 -389.39396 -389.39396 -2.2542208e-07 -9.5598702e-07 3.2872009e-07 -4.8999301e-08 -389.39396 0 517400 -389.39396 -389.39396 -3.6254329e-09 1.4189198e-08 -2.5641337e-08 5.7583993e-10 -389.39396 0 517432 -389.39396 -389.39396 5.2948667e-10 1.274589e-09 3.5658682e-10 -4.2715793e-11 -389.39396 0 Loop time of 0.900201 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393716168 -389.393964556 -389.393964556 Force two-norm initial, final = 0.21928 2.26376e-12 Force max component initial, final = 0.21071 1.53634e-12 Final line search alpha, max atom move = 1 1.53634e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77458 | 0.77458 | 0.77458 | 0.0 | 86.05 Neigh | 0.021092 | 0.021092 | 0.021092 | 0.0 | 2.34 Comm | 0.025758 | 0.025758 | 0.025758 | 0.0 | 2.86 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.07774 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 517432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517432 -389.38983 -389.38983 -30.553313 -20.5692 12.778159 -83.868897 -389.38983 0 517500 -389.38987 -389.38987 0.32627504 0.50797383 0.0088244825 0.46202682 -389.38987 0 517600 -389.38987 -389.38987 0.021988072 0.0011673333 0.096039226 -0.031242344 -389.38987 0 517700 -389.38987 -389.38987 9.6658485e-05 8.6065002e-05 -0.00012255678 0.00032646723 -389.38987 0 517800 -389.38987 -389.38987 -2.9576882e-07 1.6517064e-07 -5.4040779e-07 -5.120693e-07 -389.38987 0 517900 -389.38987 -389.38987 1.555545e-09 1.889596e-09 1.945679e-09 8.3136004e-10 -389.38987 0 517967 -389.38987 -389.38987 -2.3774988e-08 -3.5076016e-08 -1.3277909e-08 -2.2971038e-08 -389.38987 0 Loop time of 0.514642 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 = -389.389828132 -389.389873945 -389.389873945 Force two-norm initial, final = 0.106809 5.31814e-11 Force max component initial, final = 0.101095 4.22784e-11 Final line search alpha, max atom move = 1 4.22784e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45006 | 0.45006 | 0.45006 | 0.0 | 87.45 Neigh | 0.0059457 | 0.0059457 | 0.0059457 | 0.0 | 1.16 Comm | 0.014108 | 0.014108 | 0.014108 | 0.0 | 2.74 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.10 Other | | 0.04392 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 517967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517967 -389.3663 -389.3663 16.716084 7.5968049 26.385087 16.166362 -389.3663 0 518000 -389.36651 -389.36651 -2.9596934 -5.9526837 -0.72057869 -2.2058179 -389.36651 0 518100 -389.36651 -389.36651 -0.081816161 -0.16428723 -0.070276207 -0.010885048 -389.36651 0 518200 -389.36651 -389.36651 0.00047453223 -0.00043527553 0.0078787073 -0.006019835 -389.36651 0 518300 -389.36651 -389.36651 0.00010758676 0.00010414465 0.00012803951 9.0576112e-05 -389.36651 0 518400 -389.36651 -389.36651 -6.2449361e-08 -1.3009002e-07 3.8658801e-09 -6.1123947e-08 -389.36651 0 518430 -389.36651 -389.36651 -1.2196099e-08 -1.4808537e-08 -5.448438e-09 -1.6331322e-08 -389.36651 0 Loop time of 0.461668 on 1 procs for 463 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 = -389.366296539 -389.366507323 -389.366507323 Force two-norm initial, final = 0.0652868 3.29657e-11 Force max component initial, final = 0.031803 1.96851e-11 Final line search alpha, max atom move = 1 1.96851e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40437 | 0.40437 | 0.40437 | 0.0 | 87.59 Neigh | 0.0032027 | 0.0032027 | 0.0032027 | 0.0 | 0.69 Comm | 0.012646 | 0.012646 | 0.012646 | 0.0 | 2.74 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.11 Other | | 0.04085 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 518430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518430 -389.32514 -389.32514 66.755804 42.172396 38.974608 119.12041 -389.32514 0 518500 -389.3259 -389.3259 6.618668 6.6724193 10.734458 2.4491266 -389.3259 0 518600 -389.3259 -389.3259 0.81210078 1.8796306 0.65451598 -0.09784423 -389.3259 0 518700 -389.3259 -389.3259 0.37984278 0.348612 0.55854323 0.2323731 -389.3259 0 518800 -389.3259 -389.3259 -0.060173915 -0.048679856 -0.012822797 -0.11901909 -389.3259 0 518900 -389.3259 -389.3259 0.00075313158 -0.0059993124 0.00078040342 0.0074783038 -389.3259 0 519000 -389.3259 -389.3259 0.00012512005 -0.00050101432 0.00064331013 0.00023306434 -389.3259 0 519100 -389.3259 -389.3259 1.3449647e-06 1.0770518e-06 1.6439565e-06 1.3138857e-06 -389.3259 0 519200 -389.3259 -389.3259 -1.2336409e-07 -2.1745341e-08 -4.4419427e-07 9.5847332e-08 -389.3259 0 519300 -389.3259 -389.3259 -2.0055539e-09 -4.5553725e-09 -7.2246929e-09 5.7634036e-09 -389.3259 0 519365 -389.3259 -389.3259 -1.4870776e-08 -1.8262774e-08 -1.2693413e-08 -1.3656142e-08 -389.3259 0 Loop time of 0.927163 on 1 procs for 935 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325142148 -389.325904277 -389.325904277 Force two-norm initial, final = 0.182468 3.25316e-11 Force max component initial, final = 0.143587 2.20178e-11 Final line search alpha, max atom move = 1 2.20178e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79931 | 0.79931 | 0.79931 | 0.0 | 86.21 Neigh | 0.020069 | 0.020069 | 0.020069 | 0.0 | 2.16 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 2.82 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.08058 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 519365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519365 -389.27075 -389.27075 116.04388 80.732942 48.746655 218.65204 -389.27075 0 519400 -389.27231 -389.27231 -36.605814 -59.325728 3.3479421 -53.839655 -389.27231 0 519500 -389.27237 -389.27237 3.4673965 6.991627 4.3325206 -0.92195821 -389.27237 0 519600 -389.27238 -389.27238 2.7135878 4.6842307 -0.24557212 3.7021047 -389.27238 0 519700 -389.27239 -389.27239 2.5271605 3.9851377 3.3261033 0.27024048 -389.27239 0 519800 -389.2724 -389.2724 -0.043360892 -0.071779099 -0.061094263 0.0027906867 -389.2724 0 519900 -389.2724 -389.2724 0.060074879 0.08418905 0.0059804149 0.090055171 -389.2724 0 520000 -389.2724 -389.2724 -0.0197504 -0.023471274 -0.012114593 -0.023665334 -389.2724 0 520100 -389.2724 -389.2724 -0.00046425893 0.0014755402 -0.001677616 -0.001190701 -389.2724 0 520169 -389.2724 -389.2724 -6.7504985e-05 -0.00049111918 9.5230346e-05 0.00019337387 -389.2724 0 Loop time of 0.826416 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27074686 -389.272404176 -389.272404176 Force two-norm initial, final = 0.311442 6.51448e-07 Force max component initial, final = 0.263598 5.92246e-07 Final line search alpha, max atom move = 1 5.92246e-07 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69421 | 0.69421 | 0.69421 | 0.0 | 84.00 Neigh | 0.038172 | 0.038172 | 0.038172 | 0.0 | 4.62 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 2.90 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.09 Other | | 0.06922 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 520169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520169 -389.20935 -389.20935 162.71161 124.78126 54.633721 308.71984 -389.20935 0 520200 -389.21186 -389.21186 1.6908549 -10.013497 14.892413 0.19364866 -389.21186 0 520300 -389.21213 -389.21213 3.7340211 1.9425511 5.4287659 3.8307463 -389.21213 0 520400 -389.21213 -389.21213 -0.92453543 -1.6776761 -0.24772613 -0.84820409 -389.21213 0 520500 -389.21213 -389.21213 -0.32103888 -0.53134852 -0.2394688 -0.19229931 -389.21213 0 520600 -389.21213 -389.21213 -0.038020931 -0.052177209 -0.030696285 -0.031189297 -389.21213 0 520700 -389.21213 -389.21213 -0.0011037155 -0.0012106541 -0.0010671723 -0.0010333202 -389.21213 0 520800 -389.21213 -389.21213 -1.2667044e-05 -2.4018974e-05 -4.0970247e-06 -9.8851334e-06 -389.21213 0 520900 -389.21213 -389.21213 -8.9659759e-07 -9.47506e-07 -9.2531597e-07 -8.1697081e-07 -389.21213 0 521000 -389.21213 -389.21213 -2.1123408e-08 -4.2376166e-08 -2.9845729e-08 8.8516723e-09 -389.21213 0 521011 -389.21213 -389.21213 -3.4003797e-09 -3.0062002e-09 -2.2612589e-09 -4.93368e-09 -389.21213 0 Loop time of 0.8288 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209346723 -389.212134543 -389.212134543 Force two-norm initial, final = 0.432313 9.56293e-12 Force max component initial, final = 0.372272 5.94889e-12 Final line search alpha, max atom move = 1 5.94889e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71342 | 0.71342 | 0.71342 | 0.0 | 86.08 Neigh | 0.021524 | 0.021524 | 0.021524 | 0.0 | 2.60 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 2.78 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.06984 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 521011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521011 -389.17283 -389.17283 173.78229 63.825931 114.75399 342.76694 -389.17283 0 521100 -389.17473 -389.17473 -0.89006914 -3.596391 1.8480577 -0.92187414 -389.17473 0 521200 -389.17476 -389.17476 -2.0148936 -1.7130447 -0.72574445 -3.6058917 -389.17476 0 521300 -389.17476 -389.17476 -0.98092534 0.43413696 -1.8988934 -1.4780196 -389.17476 0 521400 -389.17476 -389.17476 0.069404451 0.53439063 0.059155263 -0.38533254 -389.17476 0 521500 -389.17476 -389.17476 0.087136153 0.0098526986 0.090641043 0.16091472 -389.17476 0 521600 -389.17476 -389.17476 0.00096956209 0.0010500562 0.0011244368 0.00073419327 -389.17476 0 521700 -389.17476 -389.17476 5.505781e-05 3.565642e-05 7.2689109e-05 5.6827901e-05 -389.17476 0 521800 -389.17476 -389.17476 1.9082603e-09 1.3387909e-08 1.1803555e-09 -8.8434837e-09 -389.17476 0 521900 -389.17476 -389.17476 6.2104477e-09 6.4151895e-09 8.7903803e-09 3.4257734e-09 -389.17476 0 521975 -389.17476 -389.17476 7.5195101e-09 7.713138e-09 6.226722e-09 8.6186703e-09 -389.17476 0 Loop time of 1.03306 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 = -389.1728331 -389.174760376 -389.174760376 Force two-norm initial, final = 0.453724 1.64127e-11 Force max component initial, final = 0.413478 1.03956e-11 Final line search alpha, max atom move = 1 1.03956e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88288 | 0.88288 | 0.88288 | 0.0 | 85.46 Neigh | 0.030912 | 0.030912 | 0.030912 | 0.0 | 2.99 Comm | 0.029149 | 0.029149 | 0.029149 | 0.0 | 2.82 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.10 Other | | 0.08892 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 521975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521975 -389.11051 -389.11051 229.94633 197.7868 69.084279 422.96791 -389.11051 0 522000 -389.11488 -389.11488 -8.020049 -21.654789 3.9587671 -6.3641246 -389.11488 0 522100 -389.11551 -389.11551 -1.1857089 -1.7419316 0.18105597 -1.996251 -389.11551 0 522200 -389.11552 -389.11552 0.21646718 0.10595276 0.1088807 0.43456807 -389.11552 0 522300 -389.11552 -389.11552 -0.011225697 0.078586979 -0.027620645 -0.084643427 -389.11552 0 522400 -389.11552 -389.11552 0.00032880576 0.00032105558 0.00033668546 0.00032867623 -389.11552 0 522500 -389.11552 -389.11552 1.1169684e-08 4.7322797e-08 -2.5529701e-08 1.1715956e-08 -389.11552 0 522553 -389.11552 -389.11552 -2.4510113e-09 -2.9434804e-09 2.178465e-09 -6.5880185e-09 -389.11552 0 Loop time of 0.574393 on 1 procs for 578 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 = -389.110514898 -389.115520531 -389.115520531 Force two-norm initial, final = 0.596531 2.28214e-11 Force max component initial, final = 0.510413 7.94944e-12 Final line search alpha, max atom move = 1 7.94944e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48391 | 0.48391 | 0.48391 | 0.0 | 84.25 Neigh | 0.026089 | 0.026089 | 0.026089 | 0.0 | 4.54 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 2.87 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.10 Other | | 0.04721 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 61 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 : 522553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522553 -389.06003 -389.06003 257.84019 243.02298 63.687496 466.8101 -389.06003 0 522600 -389.06551 -389.06551 4.6975806 3.5929256 6.8516988 3.6481173 -389.06551 0 522700 -389.06592 -389.06592 1.558077 0.56236732 2.3230449 1.7888188 -389.06592 0 522800 -389.06592 -389.06592 -0.7531647 -0.70340884 -0.97212457 -0.5839607 -389.06592 0 522900 -389.06592 -389.06592 -0.74962943 -1.4867596 -0.11994946 -0.64217925 -389.06592 0 523000 -389.06592 -389.06592 0.02804209 -0.84465769 2.0537442 -1.1249603 -389.06592 0 523100 -389.06592 -389.06592 -0.040733253 -0.034243993 -0.031794081 -0.056161685 -389.06592 0 523200 -389.06592 -389.06592 -0.00089184229 -0.0047897968 -0.012567952 0.014682222 -389.06592 0 523300 -389.06592 -389.06592 -3.2399537e-06 1.8951556e-05 6.5997468e-05 -9.4668885e-05 -389.06592 0 523400 -389.06592 -389.06592 7.1589767e-07 5.8497079e-07 8.2666474e-07 7.3605747e-07 -389.06592 0 523500 -389.06592 -389.06592 2.5508075e-10 -3.4513666e-09 2.7570976e-10 3.9408991e-09 -389.06592 0 523513 -389.06592 -389.06592 -3.5200992e-09 -9.3588051e-09 5.4778763e-09 -6.6793687e-09 -389.06592 0 Loop time of 0.981864 on 1 procs for 960 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060033891 -389.065919531 -389.065919531 Force two-norm initial, final = 0.664634 1.60492e-11 Force max component initial, final = 0.563638 1.13064e-11 Final line search alpha, max atom move = 1 1.13064e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83306 | 0.83306 | 0.83306 | 0.0 | 84.84 Neigh | 0.038345 | 0.038345 | 0.038345 | 0.0 | 3.91 Comm | 0.027961 | 0.027961 | 0.027961 | 0.0 | 2.85 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.09 Other | | 0.08138 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 79 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 : 523513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523513 -389.02401 -389.02401 266.86711 272.2031 53.613836 474.7844 -389.02401 0 523600 -389.0297 -389.0297 -13.083155 5.3943109 -4.2718645 -40.371911 -389.0297 0 523700 -389.02989 -389.02989 -0.44543508 1.7640252 -2.891065 -0.20926545 -389.02989 0 523800 -389.02989 -389.02989 0.68410903 1.2369474 0.65798189 0.15739778 -389.02989 0 523900 -389.02989 -389.02989 0.22181536 0.25575536 0.21001457 0.19967615 -389.02989 0 524000 -389.02989 -389.02989 9.2073074e-05 -0.00014470908 -0.00012802027 0.00054894858 -389.02989 0 524100 -389.02989 -389.02989 -1.1888342e-06 -8.5814199e-07 -7.9199069e-07 -1.9163698e-06 -389.02989 0 524200 -389.02989 -389.02989 -8.5786435e-08 2.6443256e-08 -1.6077112e-07 -1.2303144e-07 -389.02989 0 524300 -389.02989 -389.02989 -1.7285325e-09 -4.3974807e-09 -7.4014341e-09 6.6133172e-09 -389.02989 0 524333 -389.02989 -389.02989 -3.6322857e-09 -3.274781e-09 -4.1631001e-09 -3.4589761e-09 -389.02989 0 Loop time of 0.852836 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024009135 -389.029888398 -389.029888398 Force two-norm initial, final = 0.685178 8.71641e-12 Force max component initial, final = 0.573649 5.03471e-12 Final line search alpha, max atom move = 1 5.03471e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70578 | 0.70578 | 0.70578 | 0.0 | 82.76 Neigh | 0.050312 | 0.050312 | 0.050312 | 0.0 | 5.90 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 2.97 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.09 Other | | 0.07047 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 524333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524333 -389.00302 -389.00302 252.86154 275.85863 40.616853 442.10915 -389.00302 0 524400 -389.00751 -389.00751 -43.75599 -10.660774 -60.023409 -60.583788 -389.00751 0 524500 -389.00784 -389.00784 1.9183051 4.6721307 -0.5026565 1.585441 -389.00784 0 524600 -389.00785 -389.00785 1.4895997 3.9317308 -2.2659102 2.8029784 -389.00785 0 524700 -389.00786 -389.00786 -0.43643587 -1.0557704 -0.027194858 -0.22634236 -389.00786 0 524800 -389.00787 -389.00787 0.48824466 0.57453012 0.96040306 -0.070199197 -389.00787 0 524900 -389.00787 -389.00787 -0.031269121 -0.12111773 0.95352446 -0.9262141 -389.00787 0 525000 -389.00787 -389.00787 0.86098575 1.163707 0.96807155 0.4511787 -389.00787 0 525100 -389.00787 -389.00787 0.028914114 0.031664572 0.025233666 0.029844106 -389.00787 0 525200 -389.00787 -389.00787 7.3383782e-05 -4.060228e-05 0.00075854154 -0.00049778791 -389.00787 0 525300 -389.00787 -389.00787 1.3576522e-06 1.049505e-05 -3.7478327e-06 -2.6742607e-06 -389.00787 0 525400 -389.00787 -389.00787 2.6180663e-08 1.1646993e-07 -2.5160287e-09 -3.5411909e-08 -389.00787 0 525500 -389.00787 -389.00787 2.3058167e-09 -4.5883132e-09 -3.3984381e-09 1.4904201e-08 -389.00787 0 525587 -389.00787 -389.00787 -2.5381035e-09 -5.0161927e-09 -2.1977928e-09 -4.0032513e-10 -389.00787 0 Loop time of 1.26101 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00302392 -389.00786826 -389.00786826 Force two-norm initial, final = 0.648157 6.69131e-12 Force max component initial, final = 0.534549 6.06785e-12 Final line search alpha, max atom move = 1 6.06785e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 84.84 Neigh | 0.049763 | 0.049763 | 0.049763 | 0.0 | 3.95 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 2.84 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.10 Other | | 0.1041 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 115 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 : 525587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525587 -388.99406 -388.99406 215.85102 249.53319 26.703625 371.31626 -388.99406 0 525600 -388.99609 -388.99609 45.95229 62.653552 92.781659 -17.578343 -388.99609 0 525700 -388.99721 -388.99721 -11.34319 3.8030658 -22.701176 -15.131461 -388.99721 0 525800 -388.99723 -388.99723 0.35212366 0.023235133 0.36578273 0.66735313 -388.99723 0 525900 -388.99723 -388.99723 1.2756055 1.2889986 1.6784162 0.85940163 -388.99723 0 526000 -388.99723 -388.99723 0.0038756871 -0.029562059 -0.024476343 0.065665464 -388.99723 0 526100 -388.99723 -388.99723 -0.12123468 -0.086906155 -0.13811185 -0.13868604 -388.99723 0 526200 -388.99723 -388.99723 -0.045515415 -0.05130685 -0.036777299 -0.048462096 -388.99723 0 526300 -388.99723 -388.99723 0.001996674 0.0023487849 0.0018986184 0.0017426186 -388.99723 0 526400 -388.99723 -388.99723 0.00049526707 0.00027147525 0.00056333474 0.00065099123 -388.99723 0 526500 -388.99723 -388.99723 1.6823882e-09 -2.3528422e-08 -2.0588041e-08 4.9163628e-08 -388.99723 0 526594 -388.99723 -388.99723 -4.0981831e-08 -2.6906871e-08 -5.9554888e-08 -3.6483734e-08 -388.99723 0 Loop time of 1.03446 on 1 procs for 1007 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994056094 -388.997232766 -388.997232766 Force two-norm initial, final = 0.553671 9.12935e-11 Force max component initial, final = 0.449254 7.21107e-11 Final line search alpha, max atom move = 1 7.21107e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88087 | 0.88087 | 0.88087 | 0.0 | 85.15 Neigh | 0.036205 | 0.036205 | 0.036205 | 0.0 | 3.50 Comm | 0.029328 | 0.029328 | 0.029328 | 0.0 | 2.84 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.10 Other | | 0.08677 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 526594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526594 -388.99239 -388.99239 160.88884 196.0869 13.390415 273.1892 -388.99239 0 526600 -388.99313 -388.99313 -95.366816 -62.579364 -242.15511 18.634027 -388.99313 0 526700 -388.99392 -388.99392 4.7505013 4.8236255 8.8764277 0.55145077 -388.99392 0 526800 -388.99395 -388.99395 2.1798724 0.67471139 3.255084 2.6098218 -388.99395 0 526900 -388.99395 -388.99395 0.26464824 0.55585623 0.67710391 -0.43901541 -388.99395 0 527000 -388.99395 -388.99395 0.00083678696 0.012945826 0.0086604098 -0.019095875 -388.99395 0 527100 -388.99395 -388.99395 0.028017017 -0.013407993 0.078065369 0.019393674 -388.99395 0 527200 -388.99395 -388.99395 0.014479701 0.020224496 0.023891977 -0.00067736874 -388.99395 0 527300 -388.99395 -388.99395 0.021546537 0.022848214 0.019699885 0.022091513 -388.99395 0 527400 -388.99395 -388.99395 -7.1470154e-05 -7.3033625e-05 -8.1624551e-05 -5.9752287e-05 -388.99395 0 527500 -388.99395 -388.99395 6.8327712e-09 4.1047408e-08 -2.4029226e-07 2.1974316e-07 -388.99395 0 527523 -388.99395 -388.99395 3.1592812e-10 -2.2789409e-09 7.6856995e-10 2.4581553e-09 -388.99395 0 Loop time of 0.957622 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992388909 -388.993952064 -388.993952064 Force two-norm initial, final = 0.414426 9.38032e-12 Force max component initial, final = 0.330712 2.97571e-12 Final line search alpha, max atom move = 1 2.97571e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81481 | 0.81481 | 0.81481 | 0.0 | 85.09 Neigh | 0.033886 | 0.033886 | 0.033886 | 0.0 | 3.54 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 2.82 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.10 Other | | 0.08081 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 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 : 527523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527523 -388.99395 -388.99395 97.211958 125.30392 1.7153612 164.6166 -388.99395 0 527600 -388.99442 -388.99442 -3.9988323 -6.9796087 -11.32536 6.3084718 -388.99442 0 527700 -388.99443 -388.99443 1.5221814 0.31027115 2.0277437 2.2285295 -388.99443 0 527800 -388.99443 -388.99443 1.284738 1.7008209 1.9611613 0.19223174 -388.99443 0 527900 -388.99443 -388.99443 0.12585606 0.11416218 -0.07709581 0.3405018 -388.99443 0 528000 -388.99443 -388.99443 -0.0076122242 -0.066768717 0.0044124324 0.039519612 -388.99443 0 528021 -388.99443 -388.99443 0.0064158272 -0.007502229 0.0092080238 0.017541687 -388.99443 0 Loop time of 0.502916 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99395393 -388.994431068 -388.994431068 Force two-norm initial, final = 0.253652 4.2292e-05 Force max component initial, final = 0.199356 2.12434e-05 Final line search alpha, max atom move = 1 2.12434e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4225 | 0.4225 | 0.4225 | 0.0 | 84.01 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 4.85 Comm | 0.014475 | 0.014475 | 0.014475 | 0.0 | 2.88 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.04095 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 528021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528021 -388.99644 -388.99644 29.205059 44.163044 -8.7861779 52.238309 -388.99644 0 528100 -388.99646 -388.99646 2.3491802 1.577108 3.4693609 2.0010718 -388.99646 0 528200 -388.99646 -388.99646 0.0085524992 0.19622893 -0.054384044 -0.11618739 -388.99646 0 528300 -388.99646 -388.99646 -0.0095691334 -0.01518324 0.0026280963 -0.016152257 -388.99646 0 528400 -388.99646 -388.99646 0.0002697942 -0.009433387 -0.0067845457 0.017027315 -388.99646 0 528500 -388.99646 -388.99646 8.6983751e-07 1.0764824e-05 -1.1884291e-06 -6.9668823e-06 -388.99646 0 528540 -388.99646 -388.99646 1.42549e-06 1.0371825e-06 1.8424126e-06 1.3968749e-06 -388.99646 0 Loop time of 0.520276 on 1 procs for 519 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 = -388.996436004 -388.996457286 -388.996457286 Force two-norm initial, final = 0.0837438 4.13297e-09 Force max component initial, final = 0.0632762 2.23193e-09 Final line search alpha, max atom move = 1 2.23193e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45677 | 0.45677 | 0.45677 | 0.0 | 87.79 Neigh | 0.004143 | 0.004143 | 0.004143 | 0.0 | 0.80 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 2.67 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.10 Other | | 0.04482 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528540 -388.99924 -388.99924 -40.058723 -40.841957 -18.390765 -60.943446 -388.99924 0 528600 -388.99942 -388.99942 5.0686958 4.3803042 5.6940731 5.13171 -388.99942 0 528700 -388.99943 -388.99943 0.0051625391 0.027535659 -0.033145548 0.021097506 -388.99943 0 528800 -388.99943 -388.99943 0.056563943 0.077841784 0.024349802 0.067500245 -388.99943 0 528900 -388.99943 -388.99943 0.0021119087 -0.018435391 -0.0068123751 0.031583492 -388.99943 0 529000 -388.99943 -388.99943 -6.9756921e-07 1.3955471e-05 5.7720985e-06 -2.1820277e-05 -388.99943 0 529100 -388.99943 -388.99943 1.0076148e-07 -9.010818e-07 4.9370289e-07 7.0966336e-07 -388.99943 0 529200 -388.99943 -388.99943 -6.5189888e-08 -4.5215351e-08 -4.0729081e-08 -1.0962523e-07 -388.99943 0 529222 -388.99943 -388.99943 -1.8619769e-08 -2.000177e-08 -3.1156869e-09 -3.2741851e-08 -388.99943 0 Loop time of 0.66743 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999243151 -388.999426975 -388.999426975 Force two-norm initial, final = 0.0969449 4.83277e-11 Force max component initial, final = 0.0738246 3.96619e-11 Final line search alpha, max atom move = 1 3.96619e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57775 | 0.57775 | 0.57775 | 0.0 | 86.56 Neigh | 0.01527 | 0.01527 | 0.01527 | 0.0 | 2.29 Comm | 0.018261 | 0.018261 | 0.018261 | 0.0 | 2.74 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05536 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 529222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529222 -389.00346 -389.00346 -105.96242 -120.9093 -26.960164 -170.0178 -389.00346 0 529300 -389.00437 -389.00437 0.90040242 7.9155454 -14.880308 9.6659702 -389.00437 0 529400 -389.00438 -389.00438 0.17060591 0.18409037 0.17710551 0.15062183 -389.00438 0 529500 -389.00438 -389.00438 -0.051971452 -0.043624958 -0.10480813 -0.0074812654 -389.00438 0 529600 -389.00438 -389.00438 -0.0028548172 -0.0028072968 -0.0029079399 -0.0028492151 -389.00438 0 529700 -389.00438 -389.00438 -1.3759768e-08 7.4735014e-08 -3.6994421e-08 -7.9019896e-08 -389.00438 0 529800 -389.00438 -389.00438 8.4674185e-09 7.7493734e-09 1.5875225e-08 1.7776571e-09 -389.00438 0 529831 -389.00438 -389.00438 2.8833867e-09 8.2024538e-09 5.1225742e-09 -4.6748678e-09 -389.00438 0 Loop time of 0.61555 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 = -389.003457214 -389.004378551 -389.004378551 Force two-norm initial, final = 0.263018 1.33014e-11 Force max component initial, final = 0.205931 9.9333e-12 Final line search alpha, max atom move = 1 9.9333e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52344 | 0.52344 | 0.52344 | 0.0 | 85.04 Neigh | 0.023906 | 0.023906 | 0.023906 | 0.0 | 3.88 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 2.82 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.09 Other | | 0.05021 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 529831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529831 -389.01171 -389.01171 -166.0681 -190.00343 -35.404269 -272.79661 -389.01171 0 529900 -389.01376 -389.01376 -5.1523035 -21.79528 8.8176007 -2.4792313 -389.01376 0 530000 -389.01387 -389.01387 -4.2167792 -7.6887933 -6.5437666 1.5822223 -389.01387 0 530100 -389.01387 -389.01387 -0.017987854 -0.30188299 0.022839632 0.22507979 -389.01387 0 530200 -389.01387 -389.01387 0.11841193 0.16532022 0.093970224 0.095945352 -389.01387 0 530300 -389.01387 -389.01387 -0.002085855 -0.0025374084 -0.0013014825 -0.0024186742 -389.01387 0 530400 -389.01387 -389.01387 3.752285e-06 -3.0751652e-06 3.0364305e-06 1.129559e-05 -389.01387 0 530500 -389.01387 -389.01387 -1.4571134e-08 -5.6450794e-09 -1.833413e-08 -1.9734193e-08 -389.01387 0 530556 -389.01387 -389.01387 -1.8583136e-09 1.8239932e-09 -4.3983263e-09 -3.0006077e-09 -389.01387 0 Loop time of 0.723971 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 = -389.011707761 -389.013868779 -389.013868779 Force two-norm initial, final = 0.416454 8.89401e-12 Force max component initial, final = 0.330332 5.3231e-12 Final line search alpha, max atom move = 1 5.3231e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62134 | 0.62134 | 0.62134 | 0.0 | 85.82 Neigh | 0.021115 | 0.021115 | 0.021115 | 0.0 | 2.92 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.77 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.06065 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 530556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530556 -389.02771 -389.02771 -218.58162 -243.53416 -44.827645 -367.38306 -389.02771 0 530600 -389.03118 -389.03118 32.437414 106.47554 -4.7423991 -4.4208952 -389.03118 0 530700 -389.03141 -389.03141 4.0281955 1.0220613 2.8301905 8.2323347 -389.03141 0 530800 -389.03142 -389.03142 2.6476541 0.84733975 2.8639466 4.2316758 -389.03142 0 530900 -389.03143 -389.03143 1.1759812 1.6760068 1.0180724 0.83386429 -389.03143 0 531000 -389.03144 -389.03144 1.5807876 1.3043556 0.014262126 3.4237451 -389.03144 0 531100 -389.03144 -389.03144 1.1916612 1.1572134 2.0206257 0.39714437 -389.03144 0 531200 -389.03145 -389.03145 1.3746461 2.1858338 0.7889253 1.1491791 -389.03145 0 531300 -389.03145 -389.03145 -1.7979534 -2.256526 -2.0858772 -1.0514571 -389.03145 0 531400 -389.03145 -389.03145 -0.0085709942 -0.0067945186 -0.013611716 -0.0053067482 -389.03145 0 531500 -389.03145 -389.03145 -1.2916433e-05 -3.2816127e-05 -7.5159719e-06 1.5827995e-06 -389.03145 0 531600 -389.03145 -389.03145 -1.1655462e-07 -9.1706059e-08 1.7924124e-08 -2.7588194e-07 -389.03145 0 531700 -389.03145 -389.03145 4.8970227e-10 -7.2737411e-10 -9.8328317e-10 3.1797641e-09 -389.03145 0 531745 -389.03145 -389.03145 -1.9386633e-09 -6.2119623e-10 -9.7757888e-10 -4.2172149e-09 -389.03145 0 Loop time of 1.17987 on 1 procs for 1189 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027707306 -389.031448099 -389.031448099 Force two-norm initial, final = 0.551348 7.67063e-12 Force max component initial, final = 0.444683 5.10449e-12 Final line search alpha, max atom move = 1 5.10449e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0214 | 1.0214 | 1.0214 | 0.0 | 86.57 Neigh | 0.024455 | 0.024455 | 0.024455 | 0.0 | 2.07 Comm | 0.033067 | 0.033067 | 0.033067 | 0.0 | 2.80 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.10 Other | | 0.09955 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 531745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531745 -389.05533 -389.05533 -260.04026 -275.98698 -55.545662 -448.58815 -389.05533 0 531800 -389.0603 -389.0603 -4.0350791 -7.0498335 -12.150865 7.0954613 -389.0603 0 531900 -389.06062 -389.06062 -0.30844309 -0.050555018 -0.25559231 -0.61918194 -389.06062 0 532000 -389.06063 -389.06063 -0.29280463 -0.57633811 -0.28104297 -0.021032795 -389.06063 0 532100 -389.06063 -389.06063 0.033147944 0.031119942 0.031822245 0.036501645 -389.06063 0 532200 -389.06063 -389.06063 1.355775e-06 -0.00013200512 9.8064927e-05 3.800752e-05 -389.06063 0 532300 -389.06063 -389.06063 -3.5953544e-08 -1.7353991e-08 -7.1218986e-08 -1.9287653e-08 -389.06063 0 532400 -389.06063 -389.06063 9.7791583e-09 7.9977969e-09 -1.6881122e-08 3.82208e-08 -389.06063 0 532500 -389.06063 -389.06063 -6.7241793e-10 4.4425267e-09 -7.6736694e-09 1.2138888e-09 -389.06063 0 532552 -389.06063 -389.06063 8.3942601e-09 1.2138936e-08 1.1518548e-08 1.5252961e-09 -389.06063 0 Loop time of 0.856061 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055329356 -389.060629209 -389.060629209 Force two-norm initial, final = 0.659003 2.11613e-11 Force max component initial, final = 0.542677 1.46782e-11 Final line search alpha, max atom move = 1 1.46782e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7032 | 0.7032 | 0.7032 | 0.0 | 82.14 Neigh | 0.058083 | 0.058083 | 0.058083 | 0.0 | 6.78 Comm | 0.025422 | 0.025422 | 0.025422 | 0.0 | 2.97 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.09 Other | | 0.0684 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 532552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532552 -389.09707 -389.09707 -285.37661 -282.44533 -66.229673 -507.45482 -389.09707 0 532600 -389.10281 -389.10281 -25.580326 -39.82783 -10.794375 -26.118772 -389.10281 0 532700 -389.10337 -389.10337 -0.45780661 -0.33424151 -0.099672978 -0.93950533 -389.10337 0 532800 -389.10337 -389.10337 0.46903263 0.46566285 0.084653226 0.85678182 -389.10337 0 532900 -389.10337 -389.10337 0.040772935 -0.096071299 -0.014947783 0.23333789 -389.10337 0 533000 -389.10337 -389.10337 -0.031775969 -0.017462949 -0.069235702 -0.0086292564 -389.10337 0 533100 -389.10337 -389.10337 -0.00044197884 -4.5072585e-05 -0.00066410495 -0.00061675899 -389.10337 0 533200 -389.10337 -389.10337 -1.676725e-05 -1.8397593e-05 -1.3913144e-05 -1.7991014e-05 -389.10337 0 533300 -389.10337 -389.10337 2.6867877e-06 3.2149841e-06 2.865109e-06 1.98027e-06 -389.10337 0 533399 -389.10337 -389.10337 -1.0828971e-08 -2.4688116e-08 -7.7859283e-09 -1.2868899e-11 -389.10337 0 Loop time of 0.868057 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097071453 -389.103370221 -389.103370221 Force two-norm initial, final = 0.727486 3.64955e-11 Force max component initial, final = 0.613492 2.98309e-11 Final line search alpha, max atom move = 1 2.98309e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73072 | 0.73072 | 0.73072 | 0.0 | 84.18 Neigh | 0.039933 | 0.039933 | 0.039933 | 0.0 | 4.60 Comm | 0.024751 | 0.024751 | 0.024751 | 0.0 | 2.85 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.10 Other | | 0.07166 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 533399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533399 -389.1523 -389.1523 -289.48551 -261.9448 -73.350423 -533.16131 -389.1523 0 533400 -389.15243 -389.15243 92.067733 110.92224 234.2106 -68.929644 -389.15243 0 533500 -389.15857 -389.15857 -2.8026491 -1.8442602 -3.1580724 -3.4056146 -389.15857 0 533600 -389.15862 -389.15862 -1.4895661 -3.3374427 -0.94628528 -0.18497044 -389.15862 0 533700 -389.15862 -389.15862 -2.0522257 -4.3274469 -0.26792943 -1.5613007 -389.15862 0 533800 -389.15862 -389.15862 -0.25331513 -0.29240785 -0.21809539 -0.24944216 -389.15862 0 533900 -389.15862 -389.15862 -0.0063797736 -0.011002153 -0.007101157 -0.0010360108 -389.15862 0 534000 -389.15862 -389.15862 -4.619368e-07 0.00029769606 -0.00017647639 -0.00012260548 -389.15862 0 534100 -389.15862 -389.15862 -9.0112418e-06 -1.3252794e-05 1.7264149e-05 -3.1045081e-05 -389.15862 0 534200 -389.15862 -389.15862 3.5663554e-09 -1.4817993e-09 -2.6336435e-09 1.4814509e-08 -389.15862 0 534300 -389.15862 -389.15862 3.8192699e-09 6.3954849e-10 2.4455778e-09 8.3726835e-09 -389.15862 0 534328 -389.15862 -389.15862 1.1237101e-09 -1.6065843e-10 5.1728397e-09 -1.6410511e-09 -389.15862 0 Loop time of 1.0149 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152298031 -389.158620799 -389.158620799 Force two-norm initial, final = 0.745147 6.94348e-12 Force max component initial, final = 0.644126 6.2443e-12 Final line search alpha, max atom move = 1 6.2443e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84086 | 0.84086 | 0.84086 | 0.0 | 82.85 Neigh | 0.06001 | 0.06001 | 0.06001 | 0.0 | 5.91 Comm | 0.029539 | 0.029539 | 0.029539 | 0.0 | 2.91 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.10 Other | | 0.0833 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 128 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534328 -389.21657 -389.21657 -273.60426 -221.84448 -75.22794 -523.74036 -389.21657 0 534400 -389.22171 -389.22171 83.174235 65.303291 104.30012 79.919296 -389.22171 0 534500 -389.22202 -389.22202 -1.3672478 -2.9976263 -1.7397269 0.6356099 -389.22202 0 534600 -389.22203 -389.22203 -1.7803739 -0.77269797 -0.81968348 -3.7487401 -389.22203 0 534700 -389.22203 -389.22203 -0.27394858 0.057798795 -0.53799324 -0.34165131 -389.22203 0 534800 -389.22203 -389.22203 -0.32161294 -0.2559702 -0.47579499 -0.23307362 -389.22203 0 534900 -389.22203 -389.22203 -0.12870046 0.023025321 -0.1067233 -0.30240341 -389.22203 0 535000 -389.22203 -389.22203 -0.070373234 -0.059719578 -0.047869221 -0.1035309 -389.22203 0 535100 -389.22203 -389.22203 -0.001147127 0.030134031 -0.096588588 0.063013175 -389.22203 0 535200 -389.22203 -389.22203 1.1780667e-05 2.7872803e-05 0.00033532521 -0.00032785601 -389.22203 0 535300 -389.22203 -389.22203 2.5124632e-08 3.6066062e-08 2.8009055e-08 1.1298777e-08 -389.22203 0 535400 -389.22203 -389.22203 -2.6273773e-09 -2.8424531e-09 -3.52856e-09 -1.5111188e-09 -389.22203 0 535418 -389.22203 -389.22203 2.8745978e-09 -2.729729e-09 8.9286794e-10 1.0460654e-08 -389.22203 0 Loop time of 1.14965 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216572342 -389.222031401 -389.222031401 Force two-norm initial, final = 0.714155 1.32413e-11 Force max component initial, final = 0.632324 1.26308e-11 Final line search alpha, max atom move = 1 1.26308e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97368 | 0.97368 | 0.97368 | 0.0 | 84.69 Neigh | 0.046412 | 0.046412 | 0.046412 | 0.0 | 4.04 Comm | 0.032932 | 0.032932 | 0.032932 | 0.0 | 2.86 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.10 Other | | 0.09529 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 535418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535418 -389.28284 -389.28284 -242.56188 -173.25369 -71.180968 -483.25099 -389.28284 0 535500 -389.28687 -389.28687 -2.7082034 -4.5878909 0.99832925 -4.5350484 -389.28687 0 535600 -389.28695 -389.28695 2.0345934 2.3401759 2.7009581 1.0626463 -389.28695 0 535700 -389.28695 -389.28695 0.73843281 1.5981966 0.1705305 0.44657133 -389.28695 0 535800 -389.28695 -389.28695 -0.20150493 -0.54709361 0.61072526 -0.66814643 -389.28695 0 535900 -389.28695 -389.28695 0.058162541 0.29383075 -0.068495952 -0.050847173 -389.28695 0 536000 -389.28695 -389.28695 0.0074577689 -0.0040077853 0.02581792 0.00056317229 -389.28695 0 536100 -389.28695 -389.28695 0.002901487 -0.019330027 0.011494634 0.016539854 -389.28695 0 536200 -389.28695 -389.28695 -5.1085177e-06 -0.00035374558 -0.0012834597 0.0016218798 -389.28695 0 536300 -389.28695 -389.28695 -9.5271189e-07 -6.4527626e-06 -9.8560507e-08 3.6931874e-06 -389.28695 0 536372 -389.28695 -389.28695 -3.4438295e-10 -7.5895667e-10 3.4137886e-09 -3.6879808e-09 -389.28695 0 Loop time of 1.00686 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282839639 -389.286951081 -389.286951081 Force two-norm initial, final = 0.644377 2.05844e-11 Force max component initial, final = 0.583099 5.11905e-12 Final line search alpha, max atom move = 1 5.11905e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84062 | 0.84062 | 0.84062 | 0.0 | 83.49 Neigh | 0.054089 | 0.054089 | 0.054089 | 0.0 | 5.37 Comm | 0.029148 | 0.029148 | 0.029148 | 0.0 | 2.89 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.08187 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 116 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 : 536372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536372 -389.34332 -389.34332 -201.43839 -124.55924 -61.227155 -418.52878 -389.34332 0 536400 -389.34559 -389.34559 37.637127 20.587493 19.893297 72.430592 -389.34559 0 536500 -389.34598 -389.34598 3.1204706 3.5439678 2.8108327 3.0066113 -389.34598 0 536600 -389.34601 -389.34601 0.042816021 0.37333001 -0.28894084 0.0440589 -389.34601 0 536700 -389.34601 -389.34601 -0.26189929 -0.31417742 -0.23022276 -0.2412977 -389.34601 0 536800 -389.34601 -389.34601 -0.00067340788 -0.00067851078 -0.00065402217 -0.00068769069 -389.34601 0 536900 -389.34601 -389.34601 -2.3620087e-08 -4.8918389e-08 -1.1332585e-07 9.1383974e-08 -389.34601 0 536979 -389.34601 -389.34601 -9.4034095e-11 2.1350975e-09 -2.6812541e-10 -2.1490743e-09 -389.34601 0 Loop time of 0.637224 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343321256 -389.346012966 -389.346012966 Force two-norm initial, final = 0.546775 4.05062e-12 Force max component initial, final = 0.50476 2.59225e-12 Final line search alpha, max atom move = 1 2.59225e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51419 | 0.51419 | 0.51419 | 0.0 | 80.69 Neigh | 0.053256 | 0.053256 | 0.053256 | 0.0 | 8.36 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 3.02 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.09 Other | | 0.04985 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 124 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 : 536979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536979 -389.39113 -389.39113 -156.13619 -84.06812 -46.727084 -337.61337 -389.39113 0 537000 -389.39234 -389.39234 5.3305825 21.200038 -8.0835285 2.8752378 -389.39234 0 537100 -389.39261 -389.39261 0.98431349 2.1646253 0.048066656 0.74024856 -389.39261 0 537200 -389.39262 -389.39262 -2.6974312 -2.2653899 -2.611801 -3.2151026 -389.39262 0 537300 -389.39262 -389.39262 -0.005605193 0.027073308 -0.021723342 -0.022165544 -389.39262 0 537400 -389.39262 -389.39262 -0.072966849 -0.11162496 -0.12914687 0.02187128 -389.39262 0 537500 -389.39262 -389.39262 -0.0001199236 0.00069075736 -0.004131556 0.0030810279 -389.39262 0 537600 -389.39262 -389.39262 0.02389125 0.027279399 0.014794379 0.02959997 -389.39262 0 537700 -389.39262 -389.39262 -0.00044490016 -0.003772288 -0.0051265503 0.0075641378 -389.39262 0 537800 -389.39262 -389.39262 2.7507767e-08 -3.1842616e-07 -4.5593128e-07 8.5688073e-07 -389.39262 0 537835 -389.39262 -389.39262 3.7512698e-08 3.9867544e-08 4.8774212e-08 2.3896338e-08 -389.39262 0 Loop time of 0.842072 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391134431 -389.392619192 -389.392619192 Force two-norm initial, final = 0.433208 1.49467e-10 Force max component initial, final = 0.40702 5.87819e-11 Final line search alpha, max atom move = 1 5.87819e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73198 | 0.73198 | 0.73198 | 0.0 | 86.93 Neigh | 0.016254 | 0.016254 | 0.016254 | 0.0 | 1.93 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 2.71 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.09 Other | | 0.07004 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 537835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537835 -389.42131 -389.42131 -110.3205 -55.654329 -29.775067 -245.53212 -389.42131 0 537900 -389.42188 -389.42188 -5.6325246 -5.3056017 -6.2473802 -5.3445918 -389.42188 0 538000 -389.42189 -389.42189 -3.4899035 -1.1531583 -2.3056133 -7.010939 -389.42189 0 538100 -389.4219 -389.4219 -4.6126192 -7.6873765 -5.0661907 -1.0842905 -389.4219 0 538200 -389.42192 -389.42192 0.69616587 0.7407538 0.79364554 0.55409828 -389.42192 0 538300 -389.42193 -389.42193 0.33070902 0.17741411 0.55102622 0.26368672 -389.42193 0 538400 -389.42193 -389.42193 0.085609652 0.19990462 -0.029975321 0.086899653 -389.42193 0 538500 -389.42193 -389.42193 0.10583922 0.25434312 0.020195257 0.042979276 -389.42193 0 538600 -389.42193 -389.42193 0.0020510363 0.0028387883 0.0018809902 0.0014333305 -389.42193 0 538685 -389.42193 -389.42193 -2.7467929e-06 -4.6564885e-06 -1.0913864e-05 7.3299738e-06 -389.42193 0 Loop time of 0.862691 on 1 procs for 850 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421306037 -389.421926147 -389.421926147 Force two-norm initial, final = 0.31045 5.13896e-08 Force max component initial, final = 0.295927 1.32389e-08 Final line search alpha, max atom move = 1 1.32389e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74355 | 0.74355 | 0.74355 | 0.0 | 86.19 Neigh | 0.022246 | 0.022246 | 0.022246 | 0.0 | 2.58 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 2.77 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.07198 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 538685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538685 -389.43106 -389.43106 -62.696576 -32.367252 -12.631406 -143.09107 -389.43106 0 538700 -389.43116 -389.43116 -5.9074021 0.31150228 -2.4227182 -15.61099 -389.43116 0 538800 -389.4312 -389.4312 0.023857305 -0.19724844 0.044189641 0.22463072 -389.4312 0 538900 -389.4312 -389.4312 0.11603394 0.097797255 0.16036385 0.08994072 -389.4312 0 539000 -389.4312 -389.4312 0.16767211 0.13122422 0.17275296 0.19903915 -389.4312 0 539100 -389.4312 -389.4312 8.3272107e-05 -0.0004592681 -0.00089499613 0.0016040806 -389.4312 0 539200 -389.4312 -389.4312 -5.3615507e-05 0.00017497453 -0.00070346286 0.0003676418 -389.4312 0 539300 -389.4312 -389.4312 3.7873396e-06 -0.00034938565 0.00012233103 0.00023841664 -389.4312 0 539400 -389.4312 -389.4312 -2.7033063e-06 -4.9007644e-05 3.7600653e-05 3.2970715e-06 -389.4312 0 539500 -389.4312 -389.4312 1.8194308e-08 8.8089857e-09 2.4550483e-08 2.1223455e-08 -389.4312 0 539528 -389.4312 -389.4312 1.8866536e-08 1.5006167e-08 1.5153967e-08 2.6439473e-08 -389.4312 0 Loop time of 0.834834 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 = -389.431064363 -389.431201086 -389.431201086 Force two-norm initial, final = 0.178444 4.33657e-11 Force max component initial, final = 0.172428 3.18624e-11 Final line search alpha, max atom move = 1 3.18624e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72884 | 0.72884 | 0.72884 | 0.0 | 87.30 Neigh | 0.012003 | 0.012003 | 0.012003 | 0.0 | 1.44 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 2.75 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.07006 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 539528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539528 -389.41991 -389.41991 -13.560467 -7.1512306 2.9586115 -36.488781 -389.41991 0 539600 -389.41996 -389.41996 -0.30860051 0.55727386 -0.29865732 -1.1844181 -389.41996 0 539700 -389.41996 -389.41996 -0.21159496 -0.39417737 -0.19513203 -0.045475488 -389.41996 0 539800 -389.41996 -389.41996 -0.047580446 -0.065782017 -0.078051499 0.0010921779 -389.41996 0 539900 -389.41996 -389.41996 -0.0033912504 -0.0046080865 -0.0035857328 -0.0019799319 -389.41996 0 539964 -389.41996 -389.41996 -2.6943959e-05 -0.00011976155 -8.6934787e-07 3.9799017e-05 -389.41996 0 Loop time of 0.431263 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419911121 -389.419958998 -389.419958998 Force two-norm initial, final = 0.0525269 8.4399e-07 Force max component initial, final = 0.0439654 2.20337e-07 Final line search alpha, max atom move = 1 2.20337e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37685 | 0.37685 | 0.37685 | 0.0 | 87.38 Neigh | 0.0065238 | 0.0065238 | 0.0065238 | 0.0 | 1.51 Comm | 0.011488 | 0.011488 | 0.011488 | 0.0 | 2.66 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.10 Other | | 0.0359 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 539964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539964 -389.38977 -389.38977 34.503729 20.376054 15.575897 67.559237 -389.38977 0 540000 -389.39008 -389.39008 -0.31130454 0.11030579 -0.51201976 -0.53219965 -389.39008 0 540100 -389.39009 -389.39009 0.5674253 0.19363797 1.3761553 0.13248263 -389.39009 0 540200 -389.39009 -389.39009 0.017074886 -0.0024210144 0.15865254 -0.10500686 -389.39009 0 540300 -389.39009 -389.39009 -0.078016995 -0.0038174202 -0.028552431 -0.20168113 -389.39009 0 540400 -389.39009 -389.39009 0.034653615 0.037031153 0.030336743 0.03659295 -389.39009 0 540500 -389.39009 -389.39009 -0.00011133452 -0.00028591916 -2.985103e-05 -1.8233379e-05 -389.39009 0 540600 -389.39009 -389.39009 -1.6984361e-06 1.6888351e-05 -6.4967616e-06 -1.5486898e-05 -389.39009 0 540700 -389.39009 -389.39009 -6.8559797e-07 -4.6473408e-07 -7.9104105e-07 -8.0101879e-07 -389.39009 0 540718 -389.39009 -389.39009 2.4290271e-08 2.0027022e-08 3.7316931e-08 1.5526861e-08 -389.39009 0 Loop time of 0.747758 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389770532 -389.390086295 -389.390086295 Force two-norm initial, final = 0.106095 6.62978e-11 Force max component initial, final = 0.0814012 4.49658e-11 Final line search alpha, max atom move = 1 4.49658e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6515 | 0.6515 | 0.6515 | 0.0 | 87.13 Neigh | 0.012447 | 0.012447 | 0.012447 | 0.0 | 1.66 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 2.70 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.10 Other | | 0.0627 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 540718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540718 -389.34467 -389.34467 82.238845 55.293009 25.275864 166.14766 -389.34467 0 540800 -389.34552 -389.34552 -1.4842051 -1.6495409 -1.1070439 -1.6960305 -389.34552 0 540900 -389.34553 -389.34553 -2.2680826 -3.3009159 -3.1990721 -0.30425983 -389.34553 0 541000 -389.34553 -389.34553 -1.372237 -0.38541413 -1.7099367 -2.0213603 -389.34553 0 541100 -389.34553 -389.34553 -0.063045592 -0.14028634 -0.13592824 0.087077799 -389.34553 0 541200 -389.34553 -389.34553 -0.11793343 -0.022989445 -0.20246706 -0.1283438 -389.34553 0 541300 -389.34553 -389.34553 -0.027354352 -0.020616379 -0.080020632 0.018573955 -389.34553 0 541400 -389.34553 -389.34553 -0.0099843162 0.02532073 -0.0066225171 -0.048651161 -389.34553 0 541500 -389.34553 -389.34553 -4.2400854e-06 5.1204306e-05 -0.00010516512 4.1240562e-05 -389.34553 0 541600 -389.34553 -389.34553 3.5262048e-09 -2.6170496e-08 -1.2444365e-08 4.9193475e-08 -389.34553 0 541627 -389.34553 -389.34553 1.3939778e-08 1.260858e-08 2.2195814e-08 7.0149392e-09 -389.34553 0 Loop time of 0.910874 on 1 procs for 909 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344665604 -389.345534581 -389.345534581 Force two-norm initial, final = 0.231631 3.26916e-11 Force max component initial, final = 0.200203 2.67506e-11 Final line search alpha, max atom move = 1 2.67506e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78106 | 0.78106 | 0.78106 | 0.0 | 85.75 Neigh | 0.028224 | 0.028224 | 0.028224 | 0.0 | 3.10 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 2.78 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.09 Other | | 0.07526 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 541627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541627 -389.2901 -389.2901 128.1037 96.683827 31.925714 255.70156 -389.2901 0 541700 -389.29168 -389.29168 -33.669313 -31.781643 -26.15194 -43.074356 -389.29168 0 541800 -389.29171 -389.29171 -2.8169179 -6.1659551 -0.88226728 -1.4025315 -389.29171 0 541900 -389.29171 -389.29171 -0.77728287 -1.0959811 -0.24351343 -0.99235408 -389.29171 0 542000 -389.29171 -389.29171 0.012577048 1.0727235 -0.89982627 -0.13516604 -389.29171 0 542100 -389.29171 -389.29171 -0.016084582 -0.018213932 -0.0046334968 -0.025406317 -389.29171 0 542200 -389.29171 -389.29171 -0.00069155898 0.0027301866 0.0016028194 -0.0064076829 -389.29171 0 542300 -389.29171 -389.29171 0.00029963021 0.00041806969 0.00089606873 -0.00041524778 -389.29171 0 542400 -389.29171 -389.29171 -1.9012004e-05 -3.4275493e-05 -5.5925832e-05 3.3165314e-05 -389.29171 0 542500 -389.29171 -389.29171 -1.4757344e-08 -2.5916069e-08 -1.0423755e-08 -7.9322068e-09 -389.29171 0 542595 -389.29171 -389.29171 -4.2101002e-09 -4.0496292e-09 -3.2318931e-09 -5.3487782e-09 -389.29171 0 Loop time of 0.985533 on 1 procs for 968 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 = -389.290099059 -389.291709989 -389.291709989 Force two-norm initial, final = 0.350848 9.17666e-12 Force max component initial, final = 0.308163 6.44562e-12 Final line search alpha, max atom move = 1 6.44562e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84096 | 0.84096 | 0.84096 | 0.0 | 85.33 Neigh | 0.03401 | 0.03401 | 0.03401 | 0.0 | 3.45 Comm | 0.027624 | 0.027624 | 0.027624 | 0.0 | 2.80 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.10 Other | | 0.08181 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 542595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542595 -389.23239 -389.23239 167.70557 138.57688 34.886748 329.65309 -389.23239 0 542600 -389.23377 -389.23377 -103.65243 -94.417509 -173.31887 -43.220923 -389.23377 0 542700 -389.23476 -389.23476 -22.542526 -3.0605131 -39.871803 -24.695262 -389.23476 0 542800 -389.23478 -389.23478 0.0945925 0.22298042 0.19830816 -0.13751107 -389.23478 0 542900 -389.23478 -389.23478 -0.021345513 -0.079496271 -0.057200643 0.072660375 -389.23478 0 543000 -389.23478 -389.23478 0.0006098839 -0.01340395 0.0085347715 0.0066988306 -389.23478 0 543100 -389.23478 -389.23478 0.0032303741 0.0034999737 0.0034278533 0.0027632953 -389.23478 0 543200 -389.23478 -389.23478 5.2206908e-06 1.739917e-05 3.7043667e-06 -5.4414641e-06 -389.23478 0 543300 -389.23478 -389.23478 6.6108602e-08 3.6578326e-07 2.2150934e-07 -3.889668e-07 -389.23478 0 543400 -389.23478 -389.23478 4.1354574e-10 1.8524701e-09 -3.3778955e-09 2.7660626e-09 -389.23478 0 543438 -389.23478 -389.23478 8.6131474e-08 8.4847862e-08 1.2520098e-07 4.8345578e-08 -389.23478 0 Loop time of 0.874823 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 = -389.232390237 -389.234781599 -389.234781599 Force two-norm initial, final = 0.452176 1.91691e-10 Force max component initial, final = 0.397387 1.51001e-10 Final line search alpha, max atom move = 1 1.51001e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74342 | 0.74342 | 0.74342 | 0.0 | 84.98 Neigh | 0.033097 | 0.033097 | 0.033097 | 0.0 | 3.78 Comm | 0.024618 | 0.024618 | 0.024618 | 0.0 | 2.81 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.09 Other | | 0.07271 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 73 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 : 543438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543438 -389.17777 -389.17777 196.86924 174.94064 34.260037 381.40704 -389.17777 0 543500 -389.18066 -389.18066 9.3833936 3.7664699 18.201679 6.1820322 -389.18066 0 543600 -389.18077 -389.18077 2.6710685 2.1919053 1.8530778 3.9682224 -389.18077 0 543700 -389.18078 -389.18078 0.97523922 1.4050171 -0.2936777 1.8143783 -389.18078 0 543800 -389.18078 -389.18078 0.97689544 -0.093758167 3.3035571 -0.27911264 -389.18078 0 543900 -389.18078 -389.18078 0.081442199 0.14878781 0.45154879 -0.35601001 -389.18078 0 544000 -389.18078 -389.18078 0.0040538486 -0.020566339 0.0018877126 0.030840173 -389.18078 0 544100 -389.18078 -389.18078 -9.2865313e-05 -0.00057536044 1.9899578e-05 0.00027686492 -389.18078 0 544200 -389.18078 -389.18078 1.6968899e-07 -2.6282936e-07 2.8620577e-06 -2.0901614e-06 -389.18078 0 544286 -389.18078 -389.18078 2.1424147e-09 5.8792448e-09 5.0987497e-08 -5.0439497e-08 -389.18078 0 Loop time of 0.871749 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 = -389.17777082 -389.180779465 -389.180779465 Force two-norm initial, final = 0.525525 1.56432e-10 Force max component initial, final = 0.459935 6.15242e-11 Final line search alpha, max atom move = 1 6.15242e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73651 | 0.73651 | 0.73651 | 0.0 | 84.49 Neigh | 0.038316 | 0.038316 | 0.038316 | 0.0 | 4.40 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 2.83 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.07131 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 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 : 544286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544286 -389.13136 -389.13136 211.76231 199.40226 30.9184 404.96626 -389.13136 0 544300 -389.13388 -389.13388 57.610601 63.696511 51.85933 57.27596 -389.13388 0 544400 -389.13457 -389.13457 -10.750034 -3.4281174 -7.5292207 -21.292763 -389.13457 0 544500 -389.1346 -389.1346 -0.66459511 0.0087912579 -0.95829543 -1.0442811 -389.1346 0 544600 -389.1346 -389.1346 0.10385652 0.11037913 0.10021992 0.10097051 -389.1346 0 544700 -389.1346 -389.1346 -0.0029885167 -0.0051163152 -0.0040175161 0.00016828122 -389.1346 0 544800 -389.1346 -389.1346 -8.1650818e-05 -6.9808235e-05 -9.4997763e-05 -8.0146457e-05 -389.1346 0 544900 -389.1346 -389.1346 2.4940009e-09 2.0820768e-08 1.1252366e-08 -2.4591132e-08 -389.1346 0 545000 -389.1346 -389.1346 5.7281551e-09 1.4976468e-09 7.563357e-09 8.1234615e-09 -389.1346 0 545019 -389.1346 -389.1346 -1.260983e-09 -2.2690978e-09 -8.1082067e-10 -7.0303055e-10 -389.1346 0 Loop time of 0.75138 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131356165 -389.13459809 -389.13459809 Force two-norm initial, final = 0.561367 5.4326e-12 Force max component initial, final = 0.488554 2.73839e-12 Final line search alpha, max atom move = 1 2.73839e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62488 | 0.62488 | 0.62488 | 0.0 | 83.16 Neigh | 0.042736 | 0.042736 | 0.042736 | 0.0 | 5.69 Comm | 0.022109 | 0.022109 | 0.022109 | 0.0 | 2.94 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.06082 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 545019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545019 -389.09623 -389.09623 209.21513 205.64144 26.114416 395.88953 -389.09623 0 545100 -389.09911 -389.09911 -1.4149566 1.8078908 -0.015781663 -6.0369788 -389.09911 0 545200 -389.09915 -389.09915 1.5642245 0.79183954 3.0358431 0.86499075 -389.09915 0 545300 -389.09916 -389.09916 2.4000811 5.1089652 1.8918142 0.1994639 -389.09916 0 545400 -389.09917 -389.09917 -16.502486 -17.862906 -14.844988 -16.799563 -389.09917 0 545500 -389.09918 -389.09918 -0.2744709 -0.09664804 -0.26639733 -0.46036733 -389.09918 0 545600 -389.09918 -389.09918 -0.14669847 -0.26771907 0.01145029 -0.18382661 -389.09918 0 545700 -389.09918 -389.09918 -0.019083741 -0.027782317 -0.067629064 0.038160158 -389.09918 0 545800 -389.09918 -389.09918 -0.0011756093 -0.0022489753 0.021766906 -0.023044758 -389.09918 0 545900 -389.09918 -389.09918 8.2847636e-05 -0.0025264806 0.0050860229 -0.0023109994 -389.09918 0 546000 -389.09918 -389.09918 0.0018160796 0.0020068087 0.0018048174 0.0016366127 -389.09918 0 546060 -389.09918 -389.09918 -3.6212911e-05 0.0004235459 -0.00015919027 -0.00037299437 -389.09918 0 Loop time of 1.04335 on 1 procs for 1041 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096234052 -389.099175531 -389.099175531 Force two-norm initial, final = 0.551749 9.72771e-07 Force max component initial, final = 0.477835 5.11382e-07 Final line search alpha, max atom move = 1 5.11382e-07 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90059 | 0.90059 | 0.90059 | 0.0 | 86.32 Neigh | 0.025496 | 0.025496 | 0.025496 | 0.0 | 2.44 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 2.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.10 Other | | 0.08713 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 546060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546060 -389.07306 -389.07306 187.49612 188.72698 20.922737 352.83864 -389.07306 0 546100 -389.07497 -389.07497 -15.634682 -15.359377 -15.619253 -15.925414 -389.07497 0 546200 -389.07521 -389.07521 2.1190689 5.0297506 -3.6984141 5.0258701 -389.07521 0 546300 -389.07521 -389.07521 -0.17481196 -0.1665372 -0.18544764 -0.17245104 -389.07521 0 546400 -389.07521 -389.07521 -0.023726237 -0.013751706 0.04474263 -0.10216963 -389.07521 0 546500 -389.07521 -389.07521 -0.013512882 -0.016187323 -0.013329006 -0.011022317 -389.07521 0 546600 -389.07521 -389.07521 -2.6293537e-05 -0.0004255991 -0.00016682071 0.0005135392 -389.07521 0 546700 -389.07521 -389.07521 -0.0001177314 -0.00021760759 -0.00014668074 1.1094138e-05 -389.07521 0 546800 -389.07521 -389.07521 6.3138968e-07 1.3037797e-06 2.4261929e-06 -1.8358035e-06 -389.07521 0 546900 -389.07521 -389.07521 -1.3405378e-08 -1.4157362e-08 -1.5416009e-08 -1.0642761e-08 -389.07521 0 546953 -389.07521 -389.07521 6.5141396e-09 -4.3303986e-09 -6.1013531e-09 2.9974171e-08 -389.07521 0 Loop time of 0.933969 on 1 procs for 893 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073055903 -389.075208597 -389.075208597 Force two-norm initial, final = 0.492621 4.1851e-11 Force max component initial, final = 0.426083 3.61936e-11 Final line search alpha, max atom move = 1 3.61936e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79217 | 0.79217 | 0.79217 | 0.0 | 84.82 Neigh | 0.036562 | 0.036562 | 0.036562 | 0.0 | 3.91 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 2.81 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.10 Other | | 0.07788 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 546953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546953 -389.06047 -389.06047 147.71541 147.41391 15.930592 279.80173 -389.06047 0 547000 -389.06154 -389.06154 11.124761 22.494358 -1.8135292 12.693456 -389.06154 0 547100 -389.06164 -389.06164 1.6479573 2.3205042 0.56039284 2.0629749 -389.06164 0 547200 -389.06164 -389.06164 0.29359213 -0.039971712 0.55010811 0.37064 -389.06164 0 547300 -389.06164 -389.06164 1.1155974 0.17763738 1.3017123 1.8674426 -389.06164 0 547400 -389.06164 -389.06164 0.02730112 0.028241026 0.031775222 0.021887111 -389.06164 0 547500 -389.06164 -389.06164 1.3236668e-06 -6.9448014e-08 3.2586693e-06 7.8177903e-07 -389.06164 0 547600 -389.06164 -389.06164 2.0472248e-07 5.6699777e-07 -1.164034e-07 1.6357307e-07 -389.06164 0 547700 -389.06164 -389.06164 -1.7194241e-08 -2.7153367e-08 -2.7906548e-08 3.4771906e-09 -389.06164 0 547716 -389.06164 -389.06164 1.6654712e-09 8.872711e-10 1.6770708e-09 2.4320717e-09 -389.06164 0 Loop time of 0.786312 on 1 procs for 763 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060471591 -389.061641259 -389.061641259 Force two-norm initial, final = 0.387642 5.4225e-12 Force max component initial, final = 0.338034 2.93806e-12 Final line search alpha, max atom move = 1 2.93806e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6687 | 0.6687 | 0.6687 | 0.0 | 85.04 Neigh | 0.028962 | 0.028962 | 0.028962 | 0.0 | 3.68 Comm | 0.022618 | 0.022618 | 0.022618 | 0.0 | 2.88 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.06511 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 547716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547716 -389.05641 -389.05641 96.403657 87.823897 11.833733 189.55334 -389.05641 0 547800 -389.05677 -389.05677 -2.9264111 -0.14429791 -7.03748 -1.5974553 -389.05677 0 547900 -389.05679 -389.05679 1.0522989 2.8440484 1.383173 -1.0703248 -389.05679 0 548000 -389.05679 -389.05679 0.49263329 0.33764762 0.99484104 0.1454112 -389.05679 0 548100 -389.0568 -389.0568 -0.21970309 -0.36423889 -0.25152027 -0.043350093 -389.0568 0 548200 -389.0568 -389.0568 0.030668645 0.02444431 0.036381682 0.031179943 -389.0568 0 548300 -389.0568 -389.0568 -0.0031248416 0.028209316 -0.023862445 -0.013721395 -389.0568 0 548400 -389.0568 -389.0568 -0.00042648363 0.0005318212 -0.0013786967 -0.00043257539 -389.0568 0 548500 -389.0568 -389.0568 -6.4009788e-08 6.506842e-07 -8.1958592e-07 -2.3127645e-08 -389.0568 0 548600 -389.0568 -389.0568 5.0304961e-09 6.3063377e-09 5.4742864e-09 3.3108641e-09 -389.0568 0 548610 -389.0568 -389.0568 2.0599737e-08 1.3927197e-08 4.0372523e-08 7.4994891e-09 -389.0568 0 Loop time of 0.941693 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056405829 -389.056795134 -389.056795134 Force two-norm initial, final = 0.254707 5.35023e-11 Force max component initial, final = 0.229081 4.8807e-11 Final line search alpha, max atom move = 1 4.8807e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8015 | 0.8015 | 0.8015 | 0.0 | 85.11 Neigh | 0.032338 | 0.032338 | 0.032338 | 0.0 | 3.43 Comm | 0.026504 | 0.026504 | 0.026504 | 0.0 | 2.81 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.10 Other | | 0.08026 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 548610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548610 -389.05933 -389.05933 38.906581 17.364132 8.4102338 90.945376 -389.05933 0 548700 -389.05938 -389.05938 0.91716834 1.5037525 0.086691326 1.1610612 -389.05938 0 548800 -389.05938 -389.05938 -0.091301251 -0.18645692 0.033531538 -0.12097837 -389.05938 0 548900 -389.05938 -389.05938 -0.011362318 -0.0110171 -0.0093014247 -0.01376843 -389.05938 0 548935 -389.05938 -389.05938 -0.0040159849 -0.0036166688 -0.0048620436 -0.0035692422 -389.05938 0 Loop time of 0.33687 on 1 procs for 325 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059331504 -389.059375978 -389.059375978 Force two-norm initial, final = 0.113306 8.6463e-06 Force max component initial, final = 0.109933 5.87772e-06 Final line search alpha, max atom move = 1 5.87772e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28995 | 0.28995 | 0.28995 | 0.0 | 86.07 Neigh | 0.0081406 | 0.0081406 | 0.0081406 | 0.0 | 2.42 Comm | 0.0093834 | 0.0093834 | 0.0093834 | 0.0 | 2.79 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.09 Other | | 0.02904 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548935 -389.06874 -389.06874 -18.134397 -52.707403 7.0541932 -8.749981 -389.06874 0 549000 -389.06893 -389.06893 -2.1004609 -7.1113684 3.8514406 -3.041455 -389.06893 0 549100 -389.06893 -389.06893 0.051443698 0.28932747 0.07657588 -0.21157226 -389.06893 0 549200 -389.06893 -389.06893 -2.1119971e-05 -0.0015293879 0.00067143716 0.00079459087 -389.06893 0 549300 -389.06893 -389.06893 5.3300539e-08 -1.2506775e-06 1.4018295e-06 8.7496414e-09 -389.06893 0 549400 -389.06893 -389.06893 3.2545347e-09 1.3986523e-08 -3.9793594e-09 -2.4356004e-10 -389.06893 0 549500 -389.06893 -389.06893 6.100775e-08 3.0800882e-08 7.339943e-08 7.8822938e-08 -389.06893 0 549509 -389.06893 -389.06893 1.4129621e-09 1.4946955e-09 3.9156388e-09 -1.1714479e-09 -389.06893 0 Loop time of 0.545778 on 1 procs for 574 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068743053 -389.068934144 -389.068934144 Force two-norm initial, final = 0.0773425 1.12709e-11 Force max component initial, final = 0.0637158 4.73289e-12 Final line search alpha, max atom move = 1 4.73289e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48208 | 0.48208 | 0.48208 | 0.0 | 88.33 Neigh | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.30 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 2.77 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.04627 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549509 -389.0851 -389.0851 -71.216907 -115.70477 6.6437074 -104.58966 -389.0851 0 549600 -389.08583 -389.08583 4.9844652 -4.0434219 14.225131 4.7716861 -389.08583 0 549700 -389.08584 -389.08584 0.086666358 0.094460189 0.086134769 0.079404117 -389.08584 0 549800 -389.08584 -389.08584 0.038015992 0.026454826 0.031249906 0.056343246 -389.08584 0 549900 -389.08584 -389.08584 -0.0005504442 0.020607546 -0.030770498 0.0085116199 -389.08584 0 550000 -389.08584 -389.08584 -0.00016953759 0.00025139515 -0.00095264898 0.00019264106 -389.08584 0 550100 -389.08584 -389.08584 -7.0412492e-06 -6.3963402e-06 -5.2211692e-06 -9.5062382e-06 -389.08584 0 550200 -389.08584 -389.08584 2.7605818e-07 6.3135292e-07 2.6237727e-07 -6.5555656e-08 -389.08584 0 550300 -389.08584 -389.08584 2.6881543e-08 -3.9359917e-08 3.8953174e-08 8.1051372e-08 -389.08584 0 550332 -389.08584 -389.08584 1.9941604e-09 1.2925161e-09 2.4896484e-09 2.2003168e-09 -389.08584 0 Loop time of 0.802877 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 = -389.085098451 -389.085835335 -389.085835335 Force two-norm initial, final = 0.201604 9.76349e-12 Force max component initial, final = 0.13986 3.00847e-12 Final line search alpha, max atom move = 1 3.00847e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69664 | 0.69664 | 0.69664 | 0.0 | 86.77 Neigh | 0.015291 | 0.015291 | 0.015291 | 0.0 | 1.90 Comm | 0.02195 | 0.02195 | 0.02195 | 0.0 | 2.73 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.06806 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550332 -389.10932 -389.10932 -117.28889 -166.04308 5.6106132 -191.4342 -389.10932 0 550400 -389.11076 -389.11076 -1.6007784 -1.5643953 -1.606695 -1.631245 -389.11076 0 550500 -389.1108 -389.1108 -0.19950012 3.0281743 -1.4916977 -2.134977 -389.1108 0 550600 -389.11081 -389.11081 0.095729552 0.51622307 0.17532419 -0.40435861 -389.11081 0 550700 -389.11081 -389.11081 -0.00066460021 0.025186789 -0.017516625 -0.0096639644 -389.11081 0 550800 -389.11081 -389.11081 0.0011505322 0.0013144416 0.0012641089 0.00087304616 -389.11081 0 550830 -389.11081 -389.11081 -0.0011469816 -0.0012993222 -0.00117501 -0.00096661258 -389.11081 0 Loop time of 0.530416 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 = -389.109316555 -389.110806029 -389.110806029 Force two-norm initial, final = 0.321143 2.44566e-06 Force max component initial, final = 0.231353 1.5701e-06 Final line search alpha, max atom move = 1 1.5701e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43971 | 0.43971 | 0.43971 | 0.0 | 82.90 Neigh | 0.029816 | 0.029816 | 0.029816 | 0.0 | 5.62 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 2.97 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.0445 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 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 : 550830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550830 -389.14204 -389.14204 -152.12276 -197.32775 3.0858369 -262.12637 -389.14204 0 550900 -389.14415 -389.14415 -9.6064572 -24.472402 4.8596057 -9.2065755 -389.14415 0 551000 -389.14423 -389.14423 0.36053558 0.59838607 1.0744933 -0.59127262 -389.14423 0 551100 -389.14423 -389.14423 0.076412226 0.17503123 0.049789384 0.0044160589 -389.14423 0 551200 -389.14423 -389.14423 -0.23573429 -0.21620656 -0.2496077 -0.24138861 -389.14423 0 551300 -389.14423 -389.14423 0.00029679399 0.0018440148 -0.0094153024 0.0084616696 -389.14423 0 551349 -389.14423 -389.14423 -0.015225598 -0.013948707 -0.011056077 -0.02067201 -389.14423 0 Loop time of 0.531266 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142039319 -389.144227118 -389.144227118 Force two-norm initial, final = 0.412941 4.29048e-05 Force max component initial, final = 0.316693 2.49751e-05 Final line search alpha, max atom move = 1 2.49751e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44596 | 0.44596 | 0.44596 | 0.0 | 83.94 Neigh | 0.025153 | 0.025153 | 0.025153 | 0.0 | 4.73 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 2.90 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.10 Other | | 0.0441 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 56 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 : 551349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551349 -389.18279 -389.18279 -173.1636 -206.64206 -0.9325394 -311.9162 -389.18279 0 551400 -389.18524 -389.18524 13.883804 14.059462 14.353062 13.238889 -389.18524 0 551500 -389.18539 -389.18539 -0.41021687 2.1509463 -1.1060234 -2.2755736 -389.18539 0 551600 -389.18539 -389.18539 0.26495396 0.083072941 0.38995379 0.32183514 -389.18539 0 551700 -389.18539 -389.18539 -0.012838419 -0.015415896 -0.0072974663 -0.015801896 -389.18539 0 551725 -389.18539 -389.18539 0.00091779128 0.0096417079 -0.00042620601 -0.006462128 -389.18539 0 Loop time of 0.437004 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182794605 -389.185394995 -389.185394995 Force two-norm initial, final = 0.469299 1.46912e-05 Force max component initial, final = 0.376712 1.16422e-05 Final line search alpha, max atom move = 1 1.16422e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35095 | 0.35095 | 0.35095 | 0.0 | 80.31 Neigh | 0.036514 | 0.036514 | 0.036514 | 0.0 | 8.36 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 3.10 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.09 Other | | 0.0355 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 551725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551725 -389.22942 -389.22942 -179.08862 -194.68267 -5.2190988 -337.36408 -389.22942 0 551800 -389.23196 -389.23196 -0.72541839 -2.6945388 -7.2141895 7.7324731 -389.23196 0 551900 -389.23202 -389.23202 3.0136325 4.8963318 3.7346473 0.40991844 -389.23202 0 552000 -389.23202 -389.23202 1.1827623 2.0245263 0.63170088 0.89205966 -389.23202 0 552100 -389.23202 -389.23202 2.2722459 2.7707336 1.5296005 2.5164036 -389.23202 0 552200 -389.23202 -389.23202 -0.083866009 -0.076008204 0.057933899 -0.23352372 -389.23202 0 552300 -389.23202 -389.23202 5.8656544e-06 -0.00031171749 -0.00015423787 0.00048355232 -389.23202 0 552400 -389.23202 -389.23202 -7.8573085e-06 -1.5839739e-05 2.9696881e-05 -3.7429068e-05 -389.23202 0 552500 -389.23202 -389.23202 -5.6930415e-07 -4.4459695e-06 2.5688385e-06 1.6921848e-07 -389.23202 0 552600 -389.23202 -389.23202 -2.2038913e-09 -4.2692494e-09 -3.3538042e-10 -2.0070441e-09 -389.23202 0 552621 -389.23202 -389.23202 2.7587072e-09 1.0305646e-09 5.4904521e-09 1.755105e-09 -389.23202 0 Loop time of 0.900523 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 = -389.229419915 -389.23202361 -389.23202361 Force two-norm initial, final = 0.487384 7.47437e-12 Force max component initial, final = 0.407288 6.6247e-12 Final line search alpha, max atom move = 1 6.6247e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76156 | 0.76156 | 0.76156 | 0.0 | 84.57 Neigh | 0.037871 | 0.037871 | 0.037871 | 0.0 | 4.21 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 2.85 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.10 Other | | 0.07437 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 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 : 552621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552621 -389.27798 -389.27798 -169.69615 -165.77182 -7.3855073 -335.93113 -389.27798 0 552700 -389.28013 -389.28013 26.876634 1.217774 70.088395 9.3237329 -389.28013 0 552800 -389.2802 -389.2802 -0.25945529 -0.19633715 -1.1655705 0.58354181 -389.2802 0 552900 -389.2802 -389.2802 -0.048463796 -0.047308982 -0.047515519 -0.050566887 -389.2802 0 553000 -389.2802 -389.2802 0.00042102696 0.0016904221 -0.0005534763 0.00012613504 -389.2802 0 553100 -389.2802 -389.2802 1.3931001e-06 1.101377e-06 3.0597038e-07 2.771953e-06 -389.2802 0 553200 -389.2802 -389.2802 1.8706041e-09 8.3021794e-10 9.4228484e-11 4.6873658e-09 -389.2802 0 553219 -389.2802 -389.2802 -2.2466832e-09 -3.6920871e-10 -4.9812314e-09 -1.3896093e-09 -389.2802 0 Loop time of 0.620728 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 = -389.277976674 -389.280198294 -389.280198294 Force two-norm initial, final = 0.467576 8.69247e-12 Force max component initial, final = 0.405403 6.0084e-12 Final line search alpha, max atom move = 1 6.0084e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51601 | 0.51601 | 0.51601 | 0.0 | 83.13 Neigh | 0.034089 | 0.034089 | 0.034089 | 0.0 | 5.49 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 2.91 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05185 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 553219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553219 -389.32326 -389.32326 -148.14303 -128.07956 -6.5025635 -309.84695 -389.32326 0 553300 -389.32484 -389.32484 -2.0399579 -1.2642374 -0.53357208 -4.3220642 -389.32484 0 553400 -389.32487 -389.32487 0.22809286 0.43273919 0.24815206 0.0033873252 -389.32487 0 553500 -389.32487 -389.32487 -0.05397223 -0.019965615 -0.035432574 -0.1065185 -389.32487 0 553600 -389.32487 -389.32487 -0.54726476 -0.49219394 -0.68192863 -0.46767171 -389.32487 0 553700 -389.32487 -389.32487 -0.0096147594 -0.013336671 -0.013000496 -0.002507112 -389.32487 0 553800 -389.32487 -389.32487 0.0047749378 -0.0001945417 -0.016863102 0.031382457 -389.32487 0 553900 -389.32487 -389.32487 0.015368504 0.019069788 0.021432998 0.005602725 -389.32487 0 554000 -389.32487 -389.32487 6.5544839e-05 6.3590898e-05 6.3227782e-05 6.9815837e-05 -389.32487 0 554100 -389.32487 -389.32487 3.0110487e-07 7.9272519e-07 7.9181184e-10 1.0979761e-07 -389.32487 0 554171 -389.32487 -389.32487 1.2768714e-08 1.089773e-08 1.7171875e-08 1.0236537e-08 -389.32487 0 Loop time of 0.896759 on 1 procs for 952 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 = -389.323256761 -389.324865773 -389.324865773 Force two-norm initial, final = 0.416888 2.85331e-11 Force max component initial, final = 0.373797 2.07076e-11 Final line search alpha, max atom move = 1 2.07076e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77253 | 0.77253 | 0.77253 | 0.0 | 86.15 Neigh | 0.022989 | 0.022989 | 0.022989 | 0.0 | 2.56 Comm | 0.025348 | 0.025348 | 0.025348 | 0.0 | 2.83 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.10 Other | | 0.07484 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 554171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554171 -389.35969 -389.35969 -119.00227 -91.21088 -2.4911701 -263.30477 -389.35969 0 554200 -389.3605 -389.3605 -7.57137 -4.4969462 -0.9141073 -17.303057 -389.3605 0 554300 -389.36064 -389.36064 -0.3187447 -1.1140305 -0.2545535 0.41234993 -389.36064 0 554400 -389.36064 -389.36064 -1.8559781 -2.6453417 -1.1362205 -1.7863722 -389.36064 0 554500 -389.36064 -389.36064 -0.53352347 -0.45524176 -0.75206156 -0.3932671 -389.36064 0 554600 -389.36064 -389.36064 0.036602186 -0.011904857 0.14246859 -0.020757173 -389.36064 0 554700 -389.36064 -389.36064 0.001860898 0.0015443849 0.0024410131 0.0015972961 -389.36064 0 554800 -389.36064 -389.36064 4.4786503e-05 1.0093844e-05 4.6210257e-05 7.8055406e-05 -389.36064 0 554900 -389.36064 -389.36064 3.2012756e-09 -1.7294653e-08 3.4003744e-09 2.3498105e-08 -389.36064 0 554923 -389.36064 -389.36064 8.9964593e-10 -1.3762673e-08 2.0718533e-09 1.4389758e-08 -389.36064 0 Loop time of 0.73737 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359690586 -389.360644017 -389.360644017 Force two-norm initial, final = 0.344276 1.85831e-10 Force max component initial, final = 0.317558 4.29144e-11 Final line search alpha, max atom move = 1 4.29144e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61992 | 0.61992 | 0.61992 | 0.0 | 84.07 Neigh | 0.034857 | 0.034857 | 0.034857 | 0.0 | 4.73 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 2.92 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.06019 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 554923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554923 -389.38229 -389.38229 -85.178009 -59.56788 4.4938892 -200.46004 -389.38229 0 555000 -389.38269 -389.38269 -1.6351711 -1.5752192 -2.7495598 -0.58073428 -389.38269 0 555100 -389.38269 -389.38269 -0.69020321 -0.97489897 -0.6961784 -0.39953226 -389.38269 0 555200 -389.3827 -389.3827 -1.762663 -2.2191828 -1.4844528 -1.5843534 -389.3827 0 555300 -389.3827 -389.3827 1.2134065 1.4229978 1.4557336 0.76148795 -389.3827 0 555400 -389.3827 -389.3827 0.77244269 0.60360531 0.76428555 0.9494372 -389.3827 0 555500 -389.3827 -389.3827 0.43348495 0.69385531 0.3559547 0.25064485 -389.3827 0 555600 -389.3827 -389.3827 0.20524726 0.43393504 0.070862729 0.110944 -389.3827 0 555700 -389.3827 -389.3827 0.0074711037 -0.10194166 0.075091936 0.049263034 -389.3827 0 555800 -389.3827 -389.3827 0.0024935251 0.0020192123 0.0022833819 0.0031779812 -389.3827 0 555900 -389.3827 -389.3827 9.4609065e-07 9.4513507e-06 1.131918e-06 -7.7449967e-06 -389.3827 0 556000 -389.3827 -389.3827 -2.5189944e-06 -3.7431951e-06 -2.3771975e-06 -1.4365906e-06 -389.3827 0 556100 -389.3827 -389.3827 -1.1963917e-09 -2.1720183e-09 -7.7612541e-10 -6.4103125e-10 -389.3827 0 556135 -389.3827 -389.3827 -2.2850653e-09 -4.0514577e-09 -1.7659579e-09 -1.0377804e-09 -389.3827 0 Loop time of 1.16766 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382291188 -389.382701457 -389.382701457 Force two-norm initial, final = 0.255911 7.2687e-12 Force max component initial, final = 0.241711 4.88432e-12 Final line search alpha, max atom move = 1 4.88432e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 86.90 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 1.77 Comm | 0.032247 | 0.032247 | 0.032247 | 0.0 | 2.76 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.10 Other | | 0.09855 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 556135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556135 -389.38748 -389.38748 -48.006644 -34.115953 14.639514 -124.54349 -389.38748 0 556200 -389.38757 -389.38757 2.6498615 3.2147258 3.8472557 0.88760311 -389.38757 0 556300 -389.38757 -389.38757 1.1707799 0.95921588 2.3434403 0.20968348 -389.38757 0 556400 -389.38757 -389.38757 0.85238436 1.5082245 1.0007567 0.04817188 -389.38757 0 556500 -389.38757 -389.38757 -0.17042247 -0.34805646 -0.16200454 -0.0012064123 -389.38757 0 556600 -389.38757 -389.38757 -0.0016899239 -0.0055081566 0.0092822977 -0.0088439128 -389.38757 0 556700 -389.38757 -389.38757 0.00055219607 0.00044245324 0.0002435981 0.00097053688 -389.38757 0 556800 -389.38757 -389.38757 -9.9399811e-07 -3.8585779e-06 2.7012811e-06 -1.8246975e-06 -389.38757 0 556900 -389.38757 -389.38757 7.7355536e-08 -3.6757536e-07 -4.3057308e-07 1.030215e-06 -389.38757 0 556903 -389.38757 -389.38757 -1.923389e-07 4.955887e-07 -8.2118942e-07 -2.5141599e-07 -389.38757 0 Loop time of 0.746697 on 1 procs for 768 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 = -389.387478758 -389.387572197 -389.387572197 Force two-norm initial, final = 0.157319 1.39044e-09 Force max component initial, final = 0.150149 9.89879e-10 Final line search alpha, max atom move = 1 9.89879e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64689 | 0.64689 | 0.64689 | 0.0 | 86.63 Neigh | 0.014155 | 0.014155 | 0.014155 | 0.0 | 1.90 Comm | 0.020768 | 0.020768 | 0.020768 | 0.0 | 2.78 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.06399 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 556903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556903 -389.37352 -389.37352 -6.0781221 -10.575232 27.520614 -35.179748 -389.37352 0 557000 -389.37361 -389.37361 -0.047271905 -0.074902132 0.0943282 -0.16124178 -389.37361 0 557100 -389.37361 -389.37361 -0.0027475459 0.00061221214 -0.0021487301 -0.0067061196 -389.37361 0 557200 -389.37361 -389.37361 -0.0030297934 -0.0028418089 -0.0023693135 -0.0038782577 -389.37361 0 557300 -389.37361 -389.37361 -3.3372197e-06 7.7970619e-06 -1.3344077e-05 -4.4646445e-06 -389.37361 0 557400 -389.37361 -389.37361 -4.8419872e-09 2.0384169e-08 -9.3305116e-09 -2.5579619e-08 -389.37361 0 557427 -389.37361 -389.37361 2.4565253e-08 3.4342748e-08 9.6252665e-09 2.9727743e-08 -389.37361 0 Loop time of 0.504435 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373519882 -389.373605287 -389.373605287 Force two-norm initial, final = 0.0657025 5.76927e-11 Force max component initial, final = 0.0424092 4.1401e-11 Final line search alpha, max atom move = 1 4.1401e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44321 | 0.44321 | 0.44321 | 0.0 | 87.86 Neigh | 0.0030737 | 0.0030737 | 0.0030737 | 0.0 | 0.61 Comm | 0.013737 | 0.013737 | 0.013737 | 0.0 | 2.72 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04383 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 557427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557427 -389.34075 -389.34075 41.879383 20.003285 41.47036 64.164505 -389.34075 0 557500 -389.3412 -389.3412 8.9145775 22.75452 -1.4637862 5.452999 -389.3412 0 557600 -389.3412 -389.3412 0.045160372 -0.041909941 0.2484845 -0.071093446 -389.3412 0 557700 -389.3412 -389.3412 0.022358918 -0.083097357 0.021789014 0.1283851 -389.3412 0 557800 -389.3412 -389.3412 -0.060363227 -0.079579405 -0.054982574 -0.046527702 -389.3412 0 557900 -389.3412 -389.3412 7.7843796e-06 -8.9283774e-05 0.00012937578 -1.6738865e-05 -389.3412 0 557960 -389.3412 -389.3412 3.4464996e-06 9.8372525e-05 -0.00010681435 1.8781323e-05 -389.3412 0 Loop time of 0.528435 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340745684 -389.341203153 -389.341203153 Force two-norm initial, final = 0.119765 1.96548e-07 Force max component initial, final = 0.0773503 1.2877e-07 Final line search alpha, max atom move = 1 1.2877e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45536 | 0.45536 | 0.45536 | 0.0 | 86.17 Neigh | 0.012048 | 0.012048 | 0.012048 | 0.0 | 2.28 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 2.81 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.10 Other | | 0.04558 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 557960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557960 -389.2919 -389.2919 93.44763 58.512623 54.446166 167.3841 -389.2919 0 558000 -389.29308 -389.29308 -2.825731 8.6086763 5.3966793 -22.482549 -389.29308 0 558100 -389.29314 -389.29314 -0.73311231 1.4886254 -2.0619457 -1.6260166 -389.29314 0 558200 -389.29314 -389.29314 -0.89602969 -1.8476162 -1.4193058 0.57883294 -389.29314 0 558300 -389.29314 -389.29314 -0.43642471 -0.47923272 -0.10184472 -0.7281967 -389.29314 0 558400 -389.29314 -389.29314 -0.0068535772 -0.04379708 0.0052484899 0.017987859 -389.29314 0 558500 -389.29314 -389.29314 -0.036716454 -0.044759622 -0.028997926 -0.036391814 -389.29314 0 558600 -389.29314 -389.29314 -0.00092852677 -0.001052937 0.0013400635 -0.0030727068 -389.29314 0 558700 -389.29314 -389.29314 4.2384338e-05 4.1277735e-05 4.3818876e-05 4.2056404e-05 -389.29314 0 558800 -389.29314 -389.29314 -2.9439386e-08 -6.2489949e-08 1.4581796e-08 -4.0410006e-08 -389.29314 0 558885 -389.29314 -389.29314 -4.2804296e-09 -4.224053e-09 -8.8814022e-09 2.6416655e-10 -389.29314 0 Loop time of 0.910132 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.291903455 -389.293141683 -389.293141683 Force two-norm initial, final = 0.248681 1.63971e-11 Force max component initial, final = 0.2018 1.07093e-11 Final line search alpha, max atom move = 1 1.07093e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78002 | 0.78002 | 0.78002 | 0.0 | 85.70 Neigh | 0.026528 | 0.026528 | 0.026528 | 0.0 | 2.91 Comm | 0.025909 | 0.025909 | 0.025909 | 0.0 | 2.85 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.10 Other | | 0.07662 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 558885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558885 -389.23212 -389.23212 144.33253 101.84441 64.164104 266.98909 -389.23212 0 558900 -389.23409 -389.23409 -27.607223 -33.72108 -23.725864 -25.374726 -389.23409 0 559000 -389.23449 -389.23449 -2.6810054 -13.296484 3.0936332 2.1598342 -389.23449 0 559100 -389.2345 -389.2345 -0.16903554 -0.54955175 -0.11493895 0.15738408 -389.2345 0 559200 -389.2345 -389.2345 -0.043138308 -0.041107304 -0.063826721 -0.024480898 -389.2345 0 559300 -389.2345 -389.2345 -0.012360688 -0.20366831 0.13777677 0.028809469 -389.2345 0 559400 -389.2345 -389.2345 -0.0026617396 -0.0030190451 -0.0028670733 -0.0020991005 -389.2345 0 559472 -389.2345 -389.2345 -0.0012418891 -0.0031560735 0.00074029335 -0.0013098872 -389.2345 0 Loop time of 0.621619 on 1 procs for 587 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 = -389.232116133 -389.234496829 -389.234496829 Force two-norm initial, final = 0.379965 4.23239e-06 Force max component initial, final = 0.321949 3.80716e-06 Final line search alpha, max atom move = 1 3.80716e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51434 | 0.51434 | 0.51434 | 0.0 | 82.74 Neigh | 0.036744 | 0.036744 | 0.036744 | 0.0 | 5.91 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.94 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.10 Other | | 0.05151 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 559472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559472 -389.1683 -389.1683 191.40514 149.46743 69.172901 355.57509 -389.1683 0 559500 -389.17164 -389.17164 -35.058978 11.966658 -22.143167 -95.000424 -389.17164 0 559600 -389.17203 -389.17203 0.8049654 0.61660823 3.1223572 -1.3240692 -389.17203 0 559700 -389.17204 -389.17204 0.25027076 0.25486361 0.22263979 0.27330888 -389.17204 0 559800 -389.17204 -389.17204 0.74730659 0.73501755 0.69173237 0.81516984 -389.17204 0 559900 -389.17204 -389.17204 -0.83486629 -0.60796053 -1.0583374 -0.83830094 -389.17204 0 560000 -389.17204 -389.17204 -0.49083338 -0.1607845 -0.52016968 -0.79154598 -389.17204 0 560100 -389.17204 -389.17204 -0.051178574 0.057567821 -0.052487999 -0.15861555 -389.17204 0 560200 -389.17204 -389.17204 0.0014470278 -0.0054217125 0.012409332 -0.0026465358 -389.17204 0 560300 -389.17204 -389.17204 0.00029371379 0.00077101937 0.00026655255 -0.00015643055 -389.17204 0 560360 -389.17204 -389.17204 -0.00013029496 -7.6232729e-05 -0.00033288986 1.8237701e-05 -389.17204 0 Loop time of 0.911028 on 1 procs for 888 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168298542 -389.172041009 -389.172041009 Force two-norm initial, final = 0.500319 4.14078e-07 Force max component initial, final = 0.428906 4.0174e-07 Final line search alpha, max atom move = 1 4.0174e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77056 | 0.77056 | 0.77056 | 0.0 | 84.58 Neigh | 0.038908 | 0.038908 | 0.038908 | 0.0 | 4.27 Comm | 0.025792 | 0.025792 | 0.025792 | 0.0 | 2.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.07473 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 560360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560360 -389.1372 -389.1372 173.27268 61.913405 121.42076 336.48386 -389.1372 0 560400 -389.13895 -389.13895 8.7032639 8.0667762 10.908356 7.1346597 -389.13895 0 560500 -389.13914 -389.13914 -0.1558296 -0.12620847 0.99658908 -1.3378694 -389.13914 0 560600 -389.13914 -389.13914 -0.21149727 -0.40041438 -0.87151533 0.6374379 -389.13914 0 560700 -389.13914 -389.13914 0.0029700746 0.024571959 0.0014129015 -0.017074636 -389.13914 0 560800 -389.13914 -389.13914 -1.6545604e-07 1.4456759e-06 3.0128347e-07 -2.2433274e-06 -389.13914 0 560803 -389.13914 -389.13914 -1.4376389e-06 -1.1216729e-05 2.2758431e-05 -1.5854619e-05 -389.13914 0 Loop time of 0.49356 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137198537 -389.139141319 -389.139141319 Force two-norm initial, final = 0.448684 3.63289e-08 Force max component initial, final = 0.406058 2.74734e-08 Final line search alpha, max atom move = 1 2.74734e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39293 | 0.39293 | 0.39293 | 0.0 | 79.61 Neigh | 0.045696 | 0.045696 | 0.045696 | 0.0 | 9.26 Comm | 0.015365 | 0.015365 | 0.015365 | 0.0 | 3.11 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.03902 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 560803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560803 -389.07638 -389.07638 257.66046 224.69191 83.267184 465.02229 -389.07638 0 560900 -389.08241 -389.08241 9.6523703 11.05949 7.9716518 9.9259689 -389.08241 0 561000 -389.08258 -389.08258 0.59387346 -0.26096559 1.0035095 1.0390764 -389.08258 0 561100 -389.08258 -389.08258 0.4642431 -0.31706163 1.0149721 0.69481887 -389.08258 0 561200 -389.08258 -389.08258 0.67040588 0.82200238 0.52559376 0.6636215 -389.08258 0 561300 -389.08258 -389.08258 0.021523478 0.022491314 0.014537117 0.027542002 -389.08258 0 561400 -389.08258 -389.08258 2.2840795e-05 0.00023759424 -0.00026620233 9.7130474e-05 -389.08258 0 561500 -389.08258 -389.08258 1.90269e-07 5.715547e-07 -4.1546814e-07 4.1472044e-07 -389.08258 0 561597 -389.08258 -389.08258 2.7727219e-09 5.4960971e-09 4.9416016e-09 -2.1195329e-09 -389.08258 0 Loop time of 0.806159 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 = -389.076384511 -389.082578989 -389.082578989 Force two-norm initial, final = 0.659855 2.76978e-11 Force max component initial, final = 0.561389 6.63912e-12 Final line search alpha, max atom move = 1 6.63912e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67891 | 0.67891 | 0.67891 | 0.0 | 84.22 Neigh | 0.036474 | 0.036474 | 0.036474 | 0.0 | 4.52 Comm | 0.023143 | 0.023143 | 0.023143 | 0.0 | 2.87 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.06676 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 561597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561597 -389.03175 -389.03175 281.19452 269.01729 75.145175 499.42109 -389.03175 0 561600 -389.03214 -389.03214 385.79646 372.49603 374.31077 410.58259 -389.03214 0 561700 -389.03864 -389.03864 -0.72582301 -0.20186317 -0.7136457 -1.2619601 -389.03864 0 561800 -389.03866 -389.03866 0.53480476 0.12639671 0.66726026 0.81075732 -389.03866 0 561900 -389.03866 -389.03866 1.2183182 0.66469179 1.5035404 1.4867225 -389.03866 0 562000 -389.03866 -389.03866 0.47428085 -0.38929228 -0.25707117 2.069206 -389.03866 0 562100 -389.03866 -389.03866 -0.10813606 -0.098642079 -0.15851308 -0.067253007 -389.03866 0 562200 -389.03866 -389.03866 0.00015654605 -0.00012347753 -0.0036541563 0.004247272 -389.03866 0 562300 -389.03866 -389.03866 5.7296284e-06 3.4318948e-05 -9.4127104e-05 7.6997041e-05 -389.03866 0 562400 -389.03866 -389.03866 -5.0909756e-08 4.3956145e-08 -1.1176022e-07 -8.4925193e-08 -389.03866 0 562448 -389.03866 -389.03866 -9.9379835e-09 -1.0956038e-08 -8.6807162e-09 -1.0177196e-08 -389.03866 0 Loop time of 0.851152 on 1 procs for 851 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031751146 -389.038663441 -389.038663441 Force two-norm initial, final = 0.716507 2.41646e-11 Force max component initial, final = 0.603312 1.32434e-11 Final line search alpha, max atom move = 1 1.32434e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72471 | 0.72471 | 0.72471 | 0.0 | 85.14 Neigh | 0.030693 | 0.030693 | 0.030693 | 0.0 | 3.61 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 2.84 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.10 Other | | 0.07056 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 71 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 : 562448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562448 -389.00359 -389.00359 282.86995 293.29446 61.79062 493.52477 -389.00359 0 562500 -389.00919 -389.00919 18.144383 20.721831 20.496067 13.215252 -389.00919 0 562600 -389.01004 -389.01004 -4.0387815 -7.2566089 4.3691223 -9.2288578 -389.01004 0 562700 -389.01005 -389.01005 -0.52883233 -0.39034663 -0.78038699 -0.41576338 -389.01005 0 562800 -389.01005 -389.01005 -0.40023339 0.65914363 0.77937836 -2.6392222 -389.01005 0 562900 -389.01005 -389.01005 -0.12999405 0.270236 -0.31708509 -0.34313308 -389.01005 0 563000 -389.01005 -389.01005 -0.060303715 -0.13784524 0.070587527 -0.11365343 -389.01005 0 563100 -389.01005 -389.01005 -0.17885241 -0.17305353 -0.12451708 -0.23898661 -389.01005 0 563200 -389.01005 -389.01005 -0.026523877 -0.030328427 -0.0081700661 -0.041073138 -389.01005 0 563300 -389.01005 -389.01005 0.0025635158 0.0032900333 0.0024286273 0.0019718868 -389.01005 0 563400 -389.01005 -389.01005 -2.1916193e-06 1.8048992e-06 -3.5868022e-05 2.7488265e-05 -389.01005 0 563500 -389.01005 -389.01005 1.0436337e-07 1.26422e-06 -1.6861722e-08 -9.3426815e-07 -389.01005 0 563600 -389.01005 -389.01005 -2.4682858e-08 -9.2943158e-09 -2.9132907e-08 -3.5621352e-08 -389.01005 0 563671 -389.01005 -389.01005 8.8975474e-09 1.6320712e-08 7.575999e-09 2.7959307e-09 -389.01005 0 Loop time of 1.23203 on 1 procs for 1223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003587804 -389.010052736 -389.010052736 Force two-norm initial, final = 0.718881 2.20976e-11 Force max component initial, final = 0.596634 1.97418e-11 Final line search alpha, max atom move = 1 1.97418e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0358 | 1.0358 | 1.0358 | 0.0 | 84.07 Neigh | 0.056827 | 0.056827 | 0.056827 | 0.0 | 4.61 Comm | 0.035842 | 0.035842 | 0.035842 | 0.0 | 2.91 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.09 Other | | 0.1022 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 563671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563671 -388.99055 -388.99055 259.76873 288.71594 45.496749 445.0935 -388.99055 0 563700 -388.99463 -388.99463 -91.43296 -101.84044 -85.965886 -86.492557 -388.99463 0 563800 -388.9954 -388.9954 -4.7252081 -6.8201323 -1.294811 -6.0606809 -388.9954 0 563900 -388.99542 -388.99542 -8.146421 -3.2354208 -9.0494585 -12.154384 -388.99542 0 564000 -388.99545 -388.99545 -5.9110048 -8.1152329 -6.871085 -2.7466963 -388.99545 0 564100 -388.99548 -388.99548 -0.068578625 -0.025813021 -0.073602481 -0.10632037 -388.99548 0 564200 -388.99548 -388.99548 -0.29104974 0.11445157 -0.46047773 -0.52712306 -388.99548 0 564300 -388.99548 -388.99548 -0.16680796 -0.31956907 0.059663573 -0.24051839 -388.99548 0 564336 -388.99548 -388.99548 -0.0539348 -0.07068655 -0.021710579 -0.069407272 -388.99548 0 Loop time of 0.72299 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990545581 -388.995477187 -388.995477187 Force two-norm initial, final = 0.660029 0.000139331 Force max component initial, final = 0.538491 8.55591e-05 Final line search alpha, max atom move = 1 8.55591e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5743 | 0.5743 | 0.5743 | 0.0 | 79.43 Neigh | 0.069023 | 0.069023 | 0.069023 | 0.0 | 9.55 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 3.11 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.09 Other | | 0.05644 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 141 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 : 564336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564336 -388.98793 -388.98793 214.05532 253.21153 28.584899 360.36952 -388.98793 0 564400 -388.99078 -388.99078 3.2872792 -2.7752501 9.7288595 2.9082282 -388.99078 0 564500 -388.99091 -388.99091 -1.3814086 -1.0013999 -1.1816191 -1.9612069 -388.99091 0 564600 -388.99091 -388.99091 -0.69694893 -1.3505803 -0.27380969 -0.46645682 -388.99091 0 564700 -388.99091 -388.99091 -0.10047836 -0.11562314 0.2379195 -0.42373143 -388.99091 0 564800 -388.99091 -388.99091 0.30177315 0.91126836 0.35204992 -0.35799883 -388.99091 0 564900 -388.99091 -388.99091 -0.027929281 -0.084610171 -0.023482325 0.024304653 -388.99091 0 565000 -388.99091 -388.99091 -0.018820843 -0.071674228 0.092801758 -0.077590057 -388.99091 0 565100 -388.99091 -388.99091 -0.00049263523 -0.0023103789 0.0029065545 -0.0020740813 -388.99091 0 565110 -388.99091 -388.99091 -0.021442053 -0.032801133 -0.031800967 0.00027594009 -388.99091 0 Loop time of 0.794219 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987931102 -388.99091424 -388.99091424 Force two-norm initial, final = 0.545274 5.54356e-05 Force max component initial, final = 0.436282 3.9724e-05 Final line search alpha, max atom move = 1 3.9724e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67171 | 0.67171 | 0.67171 | 0.0 | 84.58 Neigh | 0.033011 | 0.033011 | 0.033011 | 0.0 | 4.16 Comm | 0.022564 | 0.022564 | 0.022564 | 0.0 | 2.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.06605 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 565110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565110 -388.99033 -388.99033 153.39706 193.13578 12.808282 254.24713 -388.99033 0 565200 -388.99167 -388.99167 2.9006885 7.2330578 -1.6839843 3.152992 -388.99167 0 565300 -388.99168 -388.99168 -0.0097538269 0.12486752 -0.40525501 0.25112602 -388.99168 0 565400 -388.99168 -388.99168 -0.0077538827 0.09313154 0.117641 -0.23403419 -388.99168 0 565500 -388.99168 -388.99168 -0.02446865 -0.0067190581 -0.056177087 -0.010509804 -388.99168 0 565572 -388.99168 -388.99168 -0.00048715349 0.0014497769 -0.0027079638 -0.00020327356 -388.99168 0 Loop time of 0.475984 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990328178 -388.991683661 -388.991683661 Force two-norm initial, final = 0.393641 3.77755e-06 Force max component initial, final = 0.307966 3.28179e-06 Final line search alpha, max atom move = 1 3.28179e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39347 | 0.39347 | 0.39347 | 0.0 | 82.66 Neigh | 0.029589 | 0.029589 | 0.029589 | 0.0 | 6.22 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 2.93 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.09 Other | | 0.03846 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 65 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 : 565572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565572 -388.99375 -388.99375 86.330844 118.30345 -1.1371676 141.82625 -388.99375 0 565600 -388.99406 -388.99406 -2.9784307 -3.4417553 -3.5931696 -1.9003672 -388.99406 0 565700 -388.99411 -388.99411 -5.3677566 -5.7918512 -6.7948359 -3.5165826 -388.99411 0 565800 -388.99411 -388.99411 -0.33486003 -0.38129927 -0.27702794 -0.3462529 -388.99411 0 565880 -388.99411 -388.99411 -0.0036253958 -0.0042988214 -0.003547221 -0.0030301448 -388.99411 0 Loop time of 0.350587 on 1 procs for 308 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 = -388.993749935 -388.994113471 -388.994113471 Force two-norm initial, final = 0.226595 8.6325e-06 Force max component initial, final = 0.171853 5.20941e-06 Final line search alpha, max atom move = 1 5.20941e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28601 | 0.28601 | 0.28601 | 0.0 | 81.58 Neigh | 0.024669 | 0.024669 | 0.024669 | 0.0 | 7.04 Comm | 0.010662 | 0.010662 | 0.010662 | 0.0 | 3.04 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.09 Other | | 0.02883 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 565880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565880 -388.99612 -388.99612 16.270935 35.079602 -13.753834 27.487037 -388.99612 0 565900 -388.99613 -388.99613 -6.5893255 -7.8078273 -7.8022964 -4.1578526 -388.99613 0 566000 -388.99613 -388.99613 -0.078088326 0.19517073 -0.26266628 -0.16676943 -388.99613 0 566100 -388.99613 -388.99613 -0.028796163 0.0021875187 -0.045045382 -0.043530626 -388.99613 0 566200 -388.99613 -388.99613 -0.011134877 -0.067854279 0.0021043016 0.032345346 -388.99613 0 566300 -388.99613 -388.99613 0.00059269988 0.00061681364 0.00045248178 0.00070880422 -388.99613 0 566400 -388.99613 -388.99613 -1.8296602e-07 -1.0608875e-06 -7.5483431e-07 1.2668237e-06 -388.99613 0 566500 -388.99613 -388.99613 -9.3394459e-09 -1.1502772e-08 -9.3527591e-09 -7.1628069e-09 -388.99613 0 566539 -388.99613 -388.99613 1.8512097e-09 4.0446124e-09 1.2882862e-09 2.2073044e-10 -388.99613 0 Loop time of 0.638283 on 1 procs for 659 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 = -388.996124101 -388.996129488 -388.996129488 Force two-norm initial, final = 0.0566062 6.19886e-12 Force max component initial, final = 0.0425144 4.90177e-12 Final line search alpha, max atom move = 1 4.90177e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56315 | 0.56315 | 0.56315 | 0.0 | 88.23 Neigh | 0.0032001 | 0.0032001 | 0.0032001 | 0.0 | 0.50 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 2.65 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.05428 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566539 -388.99709 -388.99709 -53.762251 -50.302354 -25.541078 -85.443319 -388.99709 0 566600 -388.99732 -388.99732 3.4332538 -1.7689318 -0.61281459 12.681508 -388.99732 0 566700 -388.99733 -388.99733 0.19335664 -0.031717823 0.73187109 -0.12008334 -388.99733 0 566800 -388.99733 -388.99733 0.52734495 0.4835701 0.38992896 0.7085358 -388.99733 0 566900 -388.99733 -388.99733 -0.073215027 -0.123752 -0.086959333 -0.0089337496 -388.99733 0 567000 -388.99733 -388.99733 -0.025784927 -0.028743046 -0.023289579 -0.025322155 -388.99733 0 567100 -388.99733 -388.99733 -7.9964292e-05 -0.00010546814 -3.7043773e-05 -9.7380967e-05 -388.99733 0 567200 -388.99733 -388.99733 -5.6097465e-07 -7.1280311e-07 6.734072e-07 -1.643528e-06 -388.99733 0 567300 -388.99733 -388.99733 1.561414e-08 -1.0227773e-08 8.1487587e-08 -2.4417394e-08 -388.99733 0 567312 -388.99733 -388.99733 1.8086531e-08 1.419676e-08 2.6093972e-08 1.396886e-08 -388.99733 0 Loop time of 0.777316 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 = -388.997089747 -388.997326388 -388.997326388 Force two-norm initial, final = 0.128595 4.4048e-11 Force max component initial, final = 0.103555 3.16206e-11 Final line search alpha, max atom move = 1 3.16206e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67565 | 0.67565 | 0.67565 | 0.0 | 86.92 Neigh | 0.014341 | 0.014341 | 0.014341 | 0.0 | 1.84 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 2.73 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.10 Other | | 0.06514 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 567312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567312 -388.99798 -388.99798 -120.19481 -130.31175 -36.634466 -193.63823 -388.99798 0 567400 -388.99898 -388.99898 -4.0193057 -0.47902265 -6.3264238 -5.2524707 -388.99898 0 567500 -388.999 -388.999 0.38961419 0.82403333 0.11339861 0.23141062 -388.999 0 567600 -388.999 -388.999 -0.079216739 -0.08226959 -0.092600526 -0.062780103 -388.999 0 567700 -388.999 -388.999 -0.00026189888 0.0003909394 -0.00015896283 -0.0010176732 -388.999 0 567711 -388.999 -388.999 -0.013246867 -0.018187433 -0.013175523 -0.0083776448 -388.999 0 Loop time of 0.430521 on 1 procs for 399 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 = -388.997976049 -388.9990025 -388.9990025 Force two-norm initial, final = 0.294008 2.93056e-05 Force max component initial, final = 0.234654 2.20354e-05 Final line search alpha, max atom move = 1 2.20354e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3573 | 0.3573 | 0.3573 | 0.0 | 82.99 Neigh | 0.024803 | 0.024803 | 0.024803 | 0.0 | 5.76 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 2.96 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.10 Other | | 0.0352 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 567711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567711 -389.00173 -389.00173 -181.88066 -200.32306 -47.781977 -297.53693 -389.00173 0 567800 -389.00407 -389.00407 42.243906 28.975334 38.263933 59.49245 -389.00407 0 567900 -389.0041 -389.0041 0.96430021 1.5728056 0.2561797 1.0639153 -389.0041 0 568000 -389.0041 -389.0041 0.50721919 0.63613771 0.22143209 0.66408775 -389.0041 0 568100 -389.0041 -389.0041 0.015687173 0.032326947 0.0010769256 0.013657645 -389.0041 0 568200 -389.0041 -389.0041 -0.00015711606 -0.00013469799 -0.00016316884 -0.00017348135 -389.0041 0 568300 -389.0041 -389.0041 -0.00028212883 -0.00021466688 -0.00033969133 -0.00029202829 -389.0041 0 568400 -389.0041 -389.0041 -5.923076e-07 -4.3137215e-07 -6.6502934e-07 -6.8052131e-07 -389.0041 0 568472 -389.0041 -389.0041 3.3382383e-08 1.0400621e-08 1.7548543e-07 -8.5738903e-08 -389.0041 0 Loop time of 0.796453 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00173313 -389.004096418 -389.004096418 Force two-norm initial, final = 0.44954 2.4212e-10 Force max component initial, final = 0.360458 2.12478e-10 Final line search alpha, max atom move = 1 2.12478e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66608 | 0.66608 | 0.66608 | 0.0 | 83.63 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 4.94 Comm | 0.02314 | 0.02314 | 0.02314 | 0.0 | 2.91 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.09 Other | | 0.06702 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 568472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568472 -389.01266 -389.01266 -237.35324 -256.0492 -60.00619 -396.00434 -389.01266 0 568500 -389.01633 -389.01633 13.326786 28.631192 15.225134 -3.8759671 -389.01633 0 568600 -389.01681 -389.01681 -1.1086618 -2.0897803 0.64150459 -1.8777096 -389.01681 0 568700 -389.01682 -389.01682 -0.30502111 -0.10996708 -0.048305104 -0.75679113 -389.01682 0 568800 -389.01682 -389.01682 -0.18286061 -0.16171279 -0.054932538 -0.33193651 -389.01682 0 568900 -389.01682 -389.01682 0.17389337 0.47612731 0.032592308 0.012960492 -389.01682 0 569000 -389.01682 -389.01682 0.025710532 0.021401193 0.02710855 0.028621852 -389.01682 0 569100 -389.01682 -389.01682 0.10754694 0.10526268 0.13427668 0.083101466 -389.01682 0 569200 -389.01682 -389.01682 -0.0079376794 -0.008268052 -0.0079193131 -0.0076256729 -389.01682 0 569221 -389.01682 -389.01682 0.0013755565 0.0011457251 0.0017074367 0.0012735075 -389.01682 0 Loop time of 0.743562 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012655172 -389.016817605 -389.016817605 Force two-norm initial, final = 0.590437 4.27028e-06 Force max component initial, final = 0.479538 2.06607e-06 Final line search alpha, max atom move = 1 2.06607e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62717 | 0.62717 | 0.62717 | 0.0 | 84.35 Neigh | 0.034722 | 0.034722 | 0.034722 | 0.0 | 4.67 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 2.84 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.05958 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 78 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 : 569221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569221 -389.03562 -389.03562 -283.14051 -291.79223 -73.591465 -484.03782 -389.03562 0 569300 -389.04141 -389.04141 -11.440945 -1.8731427 -25.839775 -6.6099177 -389.04141 0 569400 -389.04161 -389.04161 -11.597856 -16.797439 -1.8156035 -16.180524 -389.04161 0 569500 -389.04167 -389.04167 -10.987278 -5.3410303 -13.935631 -13.685173 -389.04167 0 569600 -389.0417 -389.0417 -1.6198787 -4.0474297 0.25148165 -1.0636879 -389.0417 0 569700 -389.04172 -389.04172 -0.21890574 -0.20770226 -0.17630807 -0.2727069 -389.04172 0 569800 -389.04172 -389.04172 -0.11705536 -0.11648189 -0.20426473 -0.030419461 -389.04172 0 569900 -389.04172 -389.04172 -0.034122148 -0.072948407 0.077055917 -0.10647395 -389.04172 0 570000 -389.04172 -389.04172 0.00026301686 -0.0044886675 0.0027755083 0.0025022097 -389.04172 0 570046 -389.04172 -389.04172 -0.00018761197 -0.00018849077 -0.00013067041 -0.00024367473 -389.04172 0 Loop time of 0.910678 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035624968 -389.041715748 -389.041715748 Force two-norm initial, final = 0.708135 4.12027e-07 Force max component initial, final = 0.585796 2.94903e-07 Final line search alpha, max atom move = 1 2.94903e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71596 | 0.71596 | 0.71596 | 0.0 | 78.62 Neigh | 0.095108 | 0.095108 | 0.095108 | 0.0 | 10.44 Comm | 0.028267 | 0.028267 | 0.028267 | 0.0 | 3.10 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.09 Other | | 0.07038 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 213 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570046 -389.07449 -389.07449 -312.92578 -301.28804 -86.699948 -550.78934 -389.07449 0 570100 -389.08157 -389.08157 2.5513861 15.077825 -4.652849 -2.7708171 -389.08157 0 570200 -389.08196 -389.08196 2.7273425 2.5274065 1.6285969 4.026024 -389.08196 0 570300 -389.08196 -389.08196 0.83379386 1.4085368 0.53681672 0.55602807 -389.08196 0 570400 -389.08196 -389.08196 -1.0076589 1.4484472 -4.0566806 -0.41474317 -389.08196 0 570500 -389.08197 -389.08197 0.041234704 0.01697039 0.1572868 -0.050553078 -389.08197 0 570600 -389.08197 -389.08197 0.00487124 0.007859078 0.01868625 -0.011931608 -389.08197 0 570700 -389.08197 -389.08197 7.3270896e-05 6.3814729e-05 0.0011666715 -0.0010106735 -389.08197 0 570736 -389.08197 -389.08197 0.00027260236 -0.0055396564 0.0023377656 0.0040196979 -389.08197 0 Loop time of 0.739202 on 1 procs for 690 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 = -389.074488626 -389.08196538 -389.08196538 Force two-norm initial, final = 0.787849 8.92447e-06 Force max component initial, final = 0.666105 6.69522e-06 Final line search alpha, max atom move = 1 6.69522e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 82.83 Neigh | 0.04366 | 0.04366 | 0.04366 | 0.0 | 5.91 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.94 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06066 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 97 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 : 570736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570736 -389.12971 -389.12971 -320.08349 -282.12764 -95.347942 -582.77489 -389.12971 0 570800 -389.13674 -389.13674 -18.782449 -18.488527 -4.0054637 -33.853356 -389.13674 0 570900 -389.13738 -389.13738 3.4991446 -2.8512865 6.5882989 6.7604213 -389.13738 0 571000 -389.1374 -389.1374 0.73456903 0.0030398308 -0.0035312552 2.2041985 -389.1374 0 571100 -389.1374 -389.1374 0.054534186 0.15014637 -0.17111439 0.18457058 -389.1374 0 571200 -389.1374 -389.1374 0.11638368 -0.051309179 0.12391336 0.27654685 -389.1374 0 571300 -389.1374 -389.1374 0.071395606 0.077859291 0.10000772 0.03631981 -389.1374 0 571400 -389.1374 -389.1374 -0.0018649778 7.055103e-05 -0.0037348382 -0.0019306462 -389.1374 0 571500 -389.1374 -389.1374 -4.9834512e-06 4.8685771e-05 1.1434791e-05 -7.5070915e-05 -389.1374 0 571600 -389.1374 -389.1374 -2.1755863e-08 -5.6771273e-09 -1.8458424e-08 -4.1132038e-08 -389.1374 0 571681 -389.1374 -389.1374 -2.9993138e-09 -3.0573291e-08 1.0149923e-08 1.1425427e-08 -389.1374 0 Loop time of 1.04397 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129707404 -389.137401464 -389.137401464 Force two-norm initial, final = 0.81409 4.42422e-11 Force max component initial, final = 0.704242 3.69206e-11 Final line search alpha, max atom move = 1 3.69206e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84856 | 0.84856 | 0.84856 | 0.0 | 81.28 Neigh | 0.078234 | 0.078234 | 0.078234 | 0.0 | 7.49 Comm | 0.03153 | 0.03153 | 0.03153 | 0.0 | 3.02 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.09 Other | | 0.08451 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 166 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 : 571681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571681 -389.19712 -389.19712 -304.97539 -241.1548 -97.55002 -576.22135 -389.19712 0 571700 -389.20226 -389.20226 -34.972479 -108.94679 -30.777922 34.807274 -389.20226 0 571800 -389.20381 -389.20381 -2.6472207 -10.548829 -2.4605678 5.0677348 -389.20381 0 571900 -389.20387 -389.20387 -0.47800696 -3.2039674 2.3574579 -0.58751147 -389.20387 0 572000 -389.20388 -389.20388 -0.34962622 -0.11637154 -0.48337698 -0.44913014 -389.20388 0 572100 -389.20388 -389.20388 -0.01751568 -0.066717881 0.0056259648 0.0085448754 -389.20388 0 572200 -389.20388 -389.20388 -0.0089203722 0.012359497 -0.0072111392 -0.031909474 -389.20388 0 572223 -389.20388 -389.20388 -0.0057323119 0.023812744 0.022049211 -0.06305889 -389.20388 0 Loop time of 0.601578 on 1 procs for 542 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 = -389.197116997 -389.203875366 -389.203875366 Force two-norm initial, final = 0.786623 9.988e-05 Force max component initial, final = 0.695799 7.61537e-05 Final line search alpha, max atom move = 1 7.61537e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47249 | 0.47249 | 0.47249 | 0.0 | 78.54 Neigh | 0.063663 | 0.063663 | 0.063663 | 0.0 | 10.58 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 3.14 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.04589 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 572223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572223 -389.26916 -389.26916 -272.11898 -189.07918 -92.37032 -534.90745 -389.26916 0 572300 -389.27421 -389.27421 71.062672 35.085471 64.687339 113.41521 -389.27421 0 572400 -389.27433 -389.27433 -0.015938224 0.036463646 -0.121439 0.037160678 -389.27433 0 572500 -389.27433 -389.27433 -0.090853795 -0.16451519 -0.17747612 0.069429924 -389.27433 0 572600 -389.27433 -389.27433 -0.086214955 -0.40021165 0.023311741 0.11825505 -389.27433 0 572700 -389.27433 -389.27433 -0.002400432 -0.0034554967 -0.011110338 0.0073645388 -389.27433 0 572800 -389.27433 -389.27433 -7.1230112e-05 -0.00073156556 -0.0004520685 0.00096994373 -389.27433 0 572900 -389.27433 -389.27433 -4.3339102e-06 -4.61363e-05 4.4232084e-05 -1.1097515e-05 -389.27433 0 573000 -389.27433 -389.27433 1.3920076e-07 8.6060141e-07 -4.9016014e-07 4.7161002e-08 -389.27433 0 573100 -389.27433 -389.27433 -2.1828312e-09 -5.4430791e-09 -3.8248734e-10 -7.2292722e-10 -389.27433 0 573130 -389.27433 -389.27433 -1.058026e-08 -2.0525325e-08 -6.9379507e-10 -1.052166e-08 -389.27433 0 Loop time of 0.954494 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 = -389.269161297 -389.274327794 -389.274327794 Force two-norm initial, final = 0.714756 3.25806e-11 Force max component initial, final = 0.645481 2.47529e-11 Final line search alpha, max atom move = 1 2.47529e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80757 | 0.80757 | 0.80757 | 0.0 | 84.61 Neigh | 0.04033 | 0.04033 | 0.04033 | 0.0 | 4.23 Comm | 0.027142 | 0.027142 | 0.027142 | 0.0 | 2.84 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.10 Other | | 0.07831 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 573130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573130 -389.33724 -389.33724 -227.98626 -136.67216 -80.354232 -466.9324 -389.33724 0 573200 -389.34059 -389.34059 -6.2757976 -2.285245 -9.195246 -7.3469016 -389.34059 0 573300 -389.3407 -389.3407 0.13697023 0.43740401 0.1965548 -0.22304813 -389.3407 0 573400 -389.3407 -389.3407 -1.1522969 -0.76376109 -1.3049259 -1.3882036 -389.3407 0 573500 -389.3407 -389.3407 -0.16206045 -0.47586499 -0.18760812 0.17729176 -389.3407 0 573600 -389.3407 -389.3407 0.042737202 0.054399504 0.035722467 0.038089637 -389.3407 0 573700 -389.3407 -389.3407 0.0040440178 0.0030755723 0.0038507196 0.0052057616 -389.3407 0 573800 -389.3407 -389.3407 0.00046659454 -0.00060526357 0.00055905031 0.0014459969 -389.3407 0 573900 -389.3407 -389.3407 1.3349081e-07 2.7720954e-06 -5.2272373e-06 2.8556143e-06 -389.3407 0 573961 -389.3407 -389.3407 -6.3198053e-09 -4.6171102e-09 -8.4631029e-09 -5.8792029e-09 -389.3407 0 Loop time of 0.840154 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337239268 -389.340696411 -389.340696411 Force two-norm initial, final = 0.611998 2.63024e-11 Force max component initial, final = 0.563144 1.0202e-11 Final line search alpha, max atom move = 1 1.0202e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71285 | 0.71285 | 0.71285 | 0.0 | 84.85 Neigh | 0.033613 | 0.033613 | 0.033613 | 0.0 | 4.00 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 2.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.09 Other | | 0.06914 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 573961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573961 -389.39366 -389.39366 -179.73714 -93.829699 -63.29827 -382.08346 -389.39366 0 574000 -389.39552 -389.39552 -3.9734621 -0.35553841 -9.1912973 -2.3735506 -389.39552 0 574100 -389.39564 -389.39564 2.096989 0.18736266 1.8362852 4.2673191 -389.39564 0 574200 -389.39565 -389.39565 2.0918437 0.34073857 1.7345458 4.2002468 -389.39565 0 574300 -389.39565 -389.39565 1.2973469 -0.7833686 2.6416262 2.033783 -389.39565 0 574400 -389.39565 -389.39565 0.54057651 0.54487977 0.09390258 0.98294719 -389.39565 0 574500 -389.39565 -389.39565 0.52886989 0.58875707 0.60932303 0.38852958 -389.39565 0 574600 -389.39565 -389.39565 0.26183321 0.1200882 0.023273413 0.64213803 -389.39565 0 574700 -389.39565 -389.39565 -0.011289203 0.00045223663 -0.040655229 0.0063353826 -389.39565 0 574800 -389.39565 -389.39565 -0.00058573766 -0.0020144961 7.8581812e-06 0.00024942496 -389.39565 0 574900 -389.39565 -389.39565 -1.9522872e-06 -1.2381656e-06 -2.1540737e-06 -2.4646222e-06 -389.39565 0 575000 -389.39565 -389.39565 -3.1921113e-07 -2.7409966e-07 -2.833349e-07 -4.0019883e-07 -389.39565 0 575094 -389.39565 -389.39565 2.0471406e-09 1.2879533e-09 -5.7377705e-10 5.4272456e-09 -389.39565 0 Loop time of 1.14911 on 1 procs for 1133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393658304 -389.395653173 -389.395653173 Force two-norm initial, final = 0.49268 7.18463e-12 Force max component initial, final = 0.460615 6.54376e-12 Final line search alpha, max atom move = 1 6.54376e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99813 | 0.99813 | 0.99813 | 0.0 | 86.86 Neigh | 0.020935 | 0.020935 | 0.020935 | 0.0 | 1.82 Comm | 0.031131 | 0.031131 | 0.031131 | 0.0 | 2.71 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.09 Other | | 0.09761 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 575094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575094 -389.4328 -389.4328 -131.58482 -64.780221 -43.590009 -286.38422 -389.4328 0 575100 -389.43329 -389.43329 -14.908703 -8.8471353 -4.6521945 -31.226779 -389.43329 0 575200 -389.43371 -389.43371 3.4055644 3.0019163 3.5792638 3.6355132 -389.43371 0 575300 -389.43372 -389.43372 -0.11801245 -1.0336434 0.36249577 0.31711027 -389.43372 0 575400 -389.43372 -389.43372 -0.1368336 -0.28598808 0.094141925 -0.21865464 -389.43372 0 575500 -389.43372 -389.43372 0.0034492636 -0.018421772 0.0080196614 0.020749901 -389.43372 0 575600 -389.43372 -389.43372 0.0030170166 0.0066359927 0.0076214248 -0.0052063678 -389.43372 0 575668 -389.43372 -389.43372 -0.0030394568 -0.0033336971 -0.0029236307 -0.0028610427 -389.43372 0 Loop time of 0.593191 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432796545 -389.433720104 -389.433720104 Force two-norm initial, final = 0.364706 6.75831e-06 Force max component initial, final = 0.345137 4.01638e-06 Final line search alpha, max atom move = 1 4.01638e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5022 | 0.5022 | 0.5022 | 0.0 | 84.66 Neigh | 0.023708 | 0.023708 | 0.023708 | 0.0 | 4.00 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 2.86 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Other | | 0.04968 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 575668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575668 -389.45138 -389.45138 -82.255786 -42.277465 -23.602368 -180.88753 -389.45138 0 575700 -389.45161 -389.45161 -7.7177652 -3.2991583 -11.271911 -8.582226 -389.45161 0 575800 -389.45165 -389.45165 -0.039536821 0.086187179 -0.6532949 0.44849726 -389.45165 0 575900 -389.45165 -389.45165 -0.45500319 -0.486116 -0.41098507 -0.46790851 -389.45165 0 576000 -389.45165 -389.45165 0.00125547 0.015211714 0.00084316569 -0.01228847 -389.45165 0 576100 -389.45165 -389.45165 2.4147723e-05 -0.00014566193 0.000412795 -0.0001946899 -389.45165 0 576114 -389.45165 -389.45165 0.0019359486 0.0021711241 0.0015550023 0.0020817193 -389.45165 0 Loop time of 0.480426 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451378483 -389.451647933 -389.451647933 Force two-norm initial, final = 0.227939 4.08699e-06 Force max component initial, final = 0.217949 2.6155e-06 Final line search alpha, max atom move = 1 2.6155e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40429 | 0.40429 | 0.40429 | 0.0 | 84.15 Neigh | 0.022134 | 0.022134 | 0.022134 | 0.0 | 4.61 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 2.82 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.03988 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 576114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576114 -389.4485 -389.4485 -32.400499 -19.27143 -5.7960828 -72.133986 -389.4485 0 576200 -389.44853 -389.44853 0.058156679 1.3428658 -1.4036426 0.23524686 -389.44853 0 576300 -389.44853 -389.44853 -0.004245218 -0.0014474073 0.031259161 -0.042547407 -389.44853 0 576400 -389.44853 -389.44853 -0.00032685482 -0.00036045373 -0.00034336815 -0.00027674258 -389.44853 0 576500 -389.44853 -389.44853 1.0443801e-05 2.1953844e-06 2.2292069e-05 6.8439486e-06 -389.44853 0 576600 -389.44853 -389.44853 -1.5566442e-08 -4.8910845e-08 2.9427365e-08 -2.7215847e-08 -389.44853 0 576635 -389.44853 -389.44853 4.8557691e-09 3.0470386e-09 3.8477532e-09 7.6725156e-09 -389.44853 0 Loop time of 0.563761 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448500272 -389.448531196 -389.448531196 Force two-norm initial, final = 0.0913389 1.277e-11 Force max component initial, final = 0.086902 9.24363e-12 Final line search alpha, max atom move = 1 9.24363e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48399 | 0.48399 | 0.48399 | 0.0 | 85.85 Neigh | 0.015326 | 0.015326 | 0.015326 | 0.0 | 2.72 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 2.77 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.10 Other | | 0.0482 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 576635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576635 -389.42573 -389.42573 16.658539 6.8301773 8.6561644 34.489277 -389.42573 0 576700 -389.42589 -389.42589 -6.6459566 -9.0597383 -5.9124479 -4.9656837 -389.42589 0 576800 -389.42589 -389.42589 0.4327736 0.48423305 0.24288045 0.57120729 -389.42589 0 576900 -389.42589 -389.42589 -0.017634311 0.10497673 -0.17157535 0.013695679 -389.42589 0 577000 -389.42589 -389.42589 0.091348397 0.08482623 -0.05566156 0.24488052 -389.42589 0 577100 -389.42589 -389.42589 8.0449198e-05 9.6381475e-05 0.00011051167 3.4454453e-05 -389.42589 0 577200 -389.42589 -389.42589 -1.3161322e-06 1.6684701e-05 -8.9490368e-06 -1.1684061e-05 -389.42589 0 577228 -389.42589 -389.42589 3.2629565e-06 3.8011073e-06 5.1452609e-06 8.4250132e-07 -389.42589 0 Loop time of 0.587995 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425731503 -389.425888682 -389.425888682 Force two-norm initial, final = 0.0627863 1.57168e-08 Force max component initial, final = 0.0415484 6.19857e-09 Final line search alpha, max atom move = 1 6.19857e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51508 | 0.51508 | 0.51508 | 0.0 | 87.60 Neigh | 0.0067401 | 0.0067401 | 0.0067401 | 0.0 | 1.15 Comm | 0.015988 | 0.015988 | 0.015988 | 0.0 | 2.72 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.10 Other | | 0.04951 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 577228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577228 -389.38669 -389.38669 65.920509 41.500893 19.876519 136.38412 -389.38669 0 577300 -389.38726 -389.38726 -1.719294 8.2076801 -13.612817 0.2472552 -389.38726 0 577400 -389.38726 -389.38726 0.044761811 0.042753642 0.20260387 -0.11107208 -389.38726 0 577500 -389.38726 -389.38726 0.29546841 0.28751415 0.28600608 0.31288501 -389.38726 0 577600 -389.38726 -389.38726 0.024875464 0.00574581 0.039598419 0.029282163 -389.38726 0 577700 -389.38726 -389.38726 -0.00036433063 -0.0005026495 -0.001220999 0.00063065662 -389.38726 0 577800 -389.38726 -389.38726 -6.4877926e-06 -2.304678e-06 4.9174998e-05 -6.6333698e-05 -389.38726 0 577900 -389.38726 -389.38726 -2.7081253e-06 -4.2389425e-06 -1.885331e-06 -2.0001024e-06 -389.38726 0 577906 -389.38726 -389.38726 -1.8532938e-07 1.6211391e-06 2.8380383e-07 -2.4609311e-06 -389.38726 0 Loop time of 0.723839 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386690806 -389.387264955 -389.387264955 Force two-norm initial, final = 0.189048 4.36235e-09 Force max component initial, final = 0.164305 2.96458e-09 Final line search alpha, max atom move = 1 2.96458e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62437 | 0.62437 | 0.62437 | 0.0 | 86.26 Neigh | 0.016342 | 0.016342 | 0.016342 | 0.0 | 2.26 Comm | 0.020059 | 0.020059 | 0.020059 | 0.0 | 2.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.06226 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 577906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577906 -389.3365 -389.3365 111.97223 80.841919 27.367829 227.70694 -389.3365 0 578000 -389.33767 -389.33767 13.358267 12.792524 17.197206 10.085071 -389.33767 0 578100 -389.33767 -389.33767 2.6030921 2.9546942 5.9793382 -1.1247561 -389.33767 0 578200 -389.33768 -389.33768 0.61535459 1.0954967 0.12557131 0.62499579 -389.33768 0 578300 -389.33768 -389.33768 -0.11832802 -0.57870632 -0.07266739 0.29638965 -389.33768 0 578400 -389.33768 -389.33768 -0.054701766 -0.2046164 -0.06504086 0.10555196 -389.33768 0 578500 -389.33768 -389.33768 -0.0069284585 0.0016824196 0.0033800654 -0.02584786 -389.33768 0 578600 -389.33768 -389.33768 -0.02313164 -0.052536293 -0.03432058 0.017461953 -389.33768 0 578700 -389.33768 -389.33768 0.00017075358 -0.00035786511 0.0001540056 0.00071612024 -389.33768 0 578800 -389.33768 -389.33768 -3.013135e-05 -3.5914285e-05 -1.9615869e-05 -3.4863897e-05 -389.33768 0 578900 -389.33768 -389.33768 1.5894138e-06 -8.8984961e-07 2.1547017e-05 -1.5888926e-05 -389.33768 0 578940 -389.33768 -389.33768 8.3400917e-06 1.8336101e-05 1.7394323e-06 4.9447421e-06 -389.33768 0 Loop time of 1.02415 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336495922 -389.337676648 -389.337676648 Force two-norm initial, final = 0.309434 2.32358e-08 Force max component initial, final = 0.274356 2.20971e-08 Final line search alpha, max atom move = 1 2.20971e-08 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88983 | 0.88983 | 0.88983 | 0.0 | 86.89 Neigh | 0.018634 | 0.018634 | 0.018634 | 0.0 | 1.82 Comm | 0.027941 | 0.027941 | 0.027941 | 0.0 | 2.73 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.10 Other | | 0.08654 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 578940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578940 -389.28116 -389.28116 151.67422 120.02974 31.209409 303.7835 -389.28116 0 579000 -389.28292 -389.28292 -14.146992 -13.251724 -23.665711 -5.5235402 -389.28292 0 579100 -389.283 -389.283 -0.69523008 0.66832941 -1.1733035 -1.5807162 -389.283 0 579200 -389.283 -389.283 -0.011502473 -0.046994572 0.069664845 -0.057177692 -389.283 0 579300 -389.283 -389.283 -0.00010363582 0.001649246 -0.0027680559 0.00080790251 -389.283 0 579400 -389.283 -389.283 3.1663545e-06 3.1365571e-06 3.3099855e-06 3.0525209e-06 -389.283 0 579456 -389.283 -389.283 5.0491788e-09 4.9822777e-09 5.7484141e-09 4.4168445e-09 -389.283 0 Loop time of 0.543027 on 1 procs for 516 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 = -389.281156927 -389.283002557 -389.283002557 Force two-norm initial, final = 0.412091 1.44545e-11 Force max component initial, final = 0.366095 6.93052e-12 Final line search alpha, max atom move = 1 6.93052e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43292 | 0.43292 | 0.43292 | 0.0 | 79.72 Neigh | 0.05136 | 0.05136 | 0.05136 | 0.0 | 9.46 Comm | 0.016584 | 0.016584 | 0.016584 | 0.0 | 3.05 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04156 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 579456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579456 -389.22678 -389.22678 181.58435 154.04907 31.66516 359.03882 -389.22678 0 579500 -389.22901 -389.22901 -8.4858237 5.5269052 -11.499927 -19.484449 -389.22901 0 579600 -389.22918 -389.22918 -0.19806269 1.8032787 -1.8207731 -0.5766936 -389.22918 0 579700 -389.22919 -389.22919 -0.78107308 -1.7140501 -1.1040618 0.47489267 -389.22919 0 579800 -389.22919 -389.22919 -0.055251654 -0.063032626 -0.072953378 -0.029768957 -389.22919 0 579900 -389.22919 -389.22919 0.011761785 0.0084736484 0.013905795 0.012905912 -389.22919 0 580000 -389.22919 -389.22919 -1.8570508e-06 -1.7439635e-05 -1.030478e-05 2.2173263e-05 -389.22919 0 580100 -389.22919 -389.22919 -2.0461866e-07 -1.6770347e-07 -1.7858446e-07 -2.6756805e-07 -389.22919 0 580200 -389.22919 -389.22919 1.6854842e-10 1.1889359e-08 -3.1672637e-09 -8.2164502e-09 -389.22919 0 580300 -389.22919 -389.22919 -2.4740343e-09 -1.5039264e-08 -2.1863952e-09 9.803556e-09 -389.22919 0 580400 -389.22919 -389.22919 -1.2724888e-08 -1.5714061e-08 -1.016204e-08 -1.2298563e-08 -389.22919 0 580481 -389.22919 -389.22919 -4.4370045e-09 -6.1461319e-09 -2.947879e-09 -4.2170024e-09 -389.22919 0 Loop time of 1.04875 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22678359 -389.229186007 -389.229186007 Force two-norm initial, final = 0.488369 1.01415e-11 Force max component initial, final = 0.432811 7.4111e-12 Final line search alpha, max atom move = 1 7.4111e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88775 | 0.88775 | 0.88775 | 0.0 | 84.65 Neigh | 0.043941 | 0.043941 | 0.043941 | 0.0 | 4.19 Comm | 0.029778 | 0.029778 | 0.029778 | 0.0 | 2.84 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.09 Other | | 0.0861 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 580481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580481 -389.17867 -389.17867 198.45075 177.55718 29.611908 388.18316 -389.17867 0 580500 -389.18071 -389.18071 82.067102 56.050553 99.289539 90.861215 -389.18071 0 580600 -389.18133 -389.18133 -30.789315 -33.589631 -36.966646 -21.811667 -389.18133 0 580700 -389.18134 -389.18134 0.20909869 0.32231642 0.33607675 -0.031097089 -389.18134 0 580800 -389.18134 -389.18134 0.22463589 0.92522899 -0.36199484 0.11067352 -389.18134 0 580900 -389.18134 -389.18134 -0.053587303 0.00034254282 -0.10631283 -0.054791622 -389.18134 0 581000 -389.18134 -389.18134 -0.0055568869 -0.069920392 0.053311734 -6.2003196e-05 -389.18134 0 581100 -389.18134 -389.18134 -0.00019046672 -0.00020843467 -0.00017441184 -0.00018855364 -389.18134 0 581200 -389.18134 -389.18134 5.1714683e-05 5.9536883e-05 6.1136889e-05 3.4470276e-05 -389.18134 0 581300 -389.18134 -389.18134 -1.6025055e-07 -1.4274703e-07 -1.8315364e-07 -1.5485098e-07 -389.18134 0 581400 -389.18134 -389.18134 4.4456002e-09 5.545779e-09 3.6413905e-09 4.1496311e-09 -389.18134 0 581402 -389.18134 -389.18134 -5.7891144e-09 -1.4766115e-08 4.6936827e-10 -3.0705961e-09 -389.18134 0 Loop time of 0.955992 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17867407 -389.18134368 -389.18134368 Force two-norm initial, final = 0.530015 1.86307e-11 Force max component initial, final = 0.468116 1.7812e-11 Final line search alpha, max atom move = 1 1.7812e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80986 | 0.80986 | 0.80986 | 0.0 | 84.71 Neigh | 0.037404 | 0.037404 | 0.037404 | 0.0 | 3.91 Comm | 0.027833 | 0.027833 | 0.027833 | 0.0 | 2.91 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.09 Other | | 0.0798 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 581402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581402 -389.14048 -389.14048 199.43994 185.0628 26.242066 387.01497 -389.14048 0 581500 -389.14292 -389.14292 2.8399586 11.129994 -15.883786 13.273667 -389.14292 0 581600 -389.14299 -389.14299 0.051776511 0.6796963 0.074483614 -0.59885038 -389.14299 0 581700 -389.14299 -389.14299 -0.0046502899 0.094592113 -0.19990085 0.09135787 -389.14299 0 581800 -389.14299 -389.14299 0.019785337 0.049789263 -0.19921772 0.20878446 -389.14299 0 581900 -389.14299 -389.14299 5.2346353e-05 0.00021457926 0.00013042201 -0.00018796221 -389.14299 0 582000 -389.14299 -389.14299 4.8408395e-07 -0.00010033798 2.4420421e-05 7.7369815e-05 -389.14299 0 582100 -389.14299 -389.14299 -1.8802876e-07 1.0839871e-06 -4.6115259e-07 -1.1869208e-06 -389.14299 0 582200 -389.14299 -389.14299 -3.2997603e-09 -1.3462771e-08 -4.3995804e-10 4.0034481e-09 -389.14299 0 582257 -389.14299 -389.14299 6.3119605e-09 5.9253627e-09 4.2019582e-09 8.8085606e-09 -389.14299 0 Loop time of 0.877402 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140480613 -389.142990771 -389.142990771 Force two-norm initial, final = 0.529841 1.40996e-11 Force max component initial, final = 0.466904 1.06257e-11 Final line search alpha, max atom move = 1 1.06257e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74322 | 0.74322 | 0.74322 | 0.0 | 84.71 Neigh | 0.035678 | 0.035678 | 0.035678 | 0.0 | 4.07 Comm | 0.024799 | 0.024799 | 0.024799 | 0.0 | 2.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.10 Other | | 0.07268 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 582257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582257 -389.11373 -389.11373 182.66093 171.83013 22.523828 353.62884 -389.11373 0 582300 -389.11542 -389.11542 -4.6769042 -3.9547559 -14.727985 4.6520285 -389.11542 0 582400 -389.11566 -389.11566 6.0218611 8.9503625 1.700171 7.4150497 -389.11566 0 582500 -389.11566 -389.11566 0.16250208 0.14319597 0.046378383 0.29793187 -389.11566 0 582600 -389.11566 -389.11566 -0.24333232 -0.4807411 0.15744965 -0.4067055 -389.11566 0 582700 -389.11566 -389.11566 -0.00056767219 0.032554375 -0.03667668 0.0024192886 -389.11566 0 582800 -389.11566 -389.11566 0.0010747928 0.00060370642 0.000808189 0.0018124829 -389.11566 0 582900 -389.11566 -389.11566 -4.6994793e-07 -1.2269774e-06 -1.6198759e-06 1.4370095e-06 -389.11566 0 583000 -389.11566 -389.11566 1.8350291e-07 1.8753731e-07 1.7136823e-07 1.9160319e-07 -389.11566 0 583100 -389.11566 -389.11566 4.4084869e-09 5.742504e-09 2.4369469e-09 5.0460097e-09 -389.11566 0 583195 -389.11566 -389.11566 -1.9891557e-10 -2.3077549e-10 -2.0111773e-09 1.6452061e-09 -389.11566 0 Loop time of 0.954009 on 1 procs for 938 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11373379 -389.115659646 -389.115659646 Force two-norm initial, final = 0.483442 3.41398e-12 Force max component initial, final = 0.426814 2.42897e-12 Final line search alpha, max atom move = 1 2.42897e-12 Iterations, force evaluations = 938 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81337 | 0.81337 | 0.81337 | 0.0 | 85.26 Neigh | 0.034297 | 0.034297 | 0.034297 | 0.0 | 3.60 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 2.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.09 Other | | 0.07877 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 583195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583195 -389.09802 -389.09802 148.34127 135.77608 18.889081 290.35864 -389.09802 0 583200 -389.09836 -389.09836 247.79403 190.56607 50.10859 502.70742 -389.09836 0 583300 -389.09912 -389.09912 -1.5155099 -2.0397735 -1.8484717 -0.65828461 -389.09912 0 583400 -389.09913 -389.09913 -0.6247002 -1.4088653 0.43876514 -0.90400045 -389.09913 0 583500 -389.09914 -389.09914 -0.57558333 -0.50387846 -1.4199865 0.19711498 -389.09914 0 583600 -389.09914 -389.09914 -0.0017154028 0.14308306 -0.0065927418 -0.14163653 -389.09914 0 583700 -389.09914 -389.09914 0.0045263676 0.010341525 0.039528692 -0.036291114 -389.09914 0 583800 -389.09914 -389.09914 0.00037243654 -0.00090497075 0.0026977032 -0.00067542286 -389.09914 0 583900 -389.09914 -389.09914 -1.9016307e-05 -0.00088710808 -0.00021645589 0.001046515 -389.09914 0 584000 -389.09914 -389.09914 -7.3797143e-08 -6.0777134e-08 -1.1668587e-07 -4.3928427e-08 -389.09914 0 584100 -389.09914 -389.09914 2.5617195e-09 -1.4807397e-09 -6.7123998e-10 9.8371381e-09 -389.09914 0 584112 -389.09914 -389.09914 2.6353005e-09 7.0899678e-09 6.51311e-11 7.5080257e-10 -389.09914 0 Loop time of 0.946412 on 1 procs for 917 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09801641 -389.099135574 -389.099135574 Force two-norm initial, final = 0.392494 9.89611e-12 Force max component initial, final = 0.350593 8.56258e-12 Final line search alpha, max atom move = 1 8.56258e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80414 | 0.80414 | 0.80414 | 0.0 | 84.97 Neigh | 0.035221 | 0.035221 | 0.035221 | 0.0 | 3.72 Comm | 0.026834 | 0.026834 | 0.026834 | 0.0 | 2.84 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.10 Other | | 0.07908 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 584112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584112 -389.09189 -389.09189 101.97985 81.696762 15.957749 208.28503 -389.09189 0 584200 -389.09231 -389.09231 -0.14486154 -3.6368234 1.0337407 2.168498 -389.09231 0 584300 -389.09232 -389.09232 0.66979265 0.38035228 0.71726493 0.91176073 -389.09232 0 584400 -389.09232 -389.09232 0.21738024 0.18768334 0.18599625 0.27846111 -389.09232 0 584500 -389.09232 -389.09232 0.00187209 0.0002369656 0.0048917663 0.00048753817 -389.09232 0 584600 -389.09232 -389.09232 1.2237866e-08 -1.7679862e-08 7.4606618e-08 -2.0213158e-08 -389.09232 0 584700 -389.09232 -389.09232 5.1812258e-08 2.5700499e-08 7.854341e-08 5.1192865e-08 -389.09232 0 584706 -389.09232 -389.09232 -3.614485e-09 -4.2922576e-09 -2.840741e-09 -3.7104563e-09 -389.09232 0 Loop time of 0.599886 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091890661 -389.092315501 -389.092315501 Force two-norm initial, final = 0.272756 1.04374e-11 Force max component initial, final = 0.251575 5.18518e-12 Final line search alpha, max atom move = 1 5.18518e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50382 | 0.50382 | 0.50382 | 0.0 | 83.99 Neigh | 0.028941 | 0.028941 | 0.028941 | 0.0 | 4.82 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 2.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.04914 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 584706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584706 -389.09405 -389.09405 49.137708 17.023215 13.820017 116.56989 -389.09405 0 584800 -389.09412 -389.09412 0.239195 0.32984025 -0.021042962 0.40878771 -389.09412 0 584900 -389.09412 -389.09412 0.21812264 0.26057236 0.59919294 -0.20539738 -389.09412 0 585000 -389.09412 -389.09412 0.10908331 0.098637432 0.00093696274 0.22767553 -389.09412 0 585100 -389.09412 -389.09412 -0.0030726425 -0.0014925292 0.001788717 -0.0095141153 -389.09412 0 585200 -389.09412 -389.09412 6.3862488e-05 -3.0082261e-06 0.00010353814 9.105755e-05 -389.09412 0 585300 -389.09412 -389.09412 -9.2310719e-07 5.3546733e-07 -3.435399e-06 1.306101e-07 -389.09412 0 585400 -389.09412 -389.09412 1.0422075e-10 3.5131045e-09 -1.4328606e-09 -1.7675817e-09 -389.09412 0 585422 -389.09412 -389.09412 2.4030644e-09 2.2230132e-09 8.7736629e-10 4.1088138e-09 -389.09412 0 Loop time of 0.731292 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094050226 -389.094124608 -389.094124608 Force two-norm initial, final = 0.144192 8.11924e-12 Force max component initial, final = 0.140828 4.96357e-12 Final line search alpha, max atom move = 1 4.96357e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63149 | 0.63149 | 0.63149 | 0.0 | 86.35 Neigh | 0.016123 | 0.016123 | 0.016123 | 0.0 | 2.20 Comm | 0.020129 | 0.020129 | 0.020129 | 0.0 | 2.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.10 Other | | 0.06267 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 585422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585422 -389.10387 -389.10387 -3.3365012 -46.956074 13.936735 23.009835 -389.10387 0 585500 -389.10401 -389.10401 0.13270931 0.11559154 -0.064514148 0.34705053 -389.10401 0 585600 -389.10401 -389.10401 0.024926656 -0.023510764 0.03228379 0.066006941 -389.10401 0 585700 -389.10401 -389.10401 0.00092769071 -0.00011835903 0.00086414975 0.0020372814 -389.10401 0 585800 -389.10401 -389.10401 -3.1492912e-07 3.7826749e-06 -4.6674532e-06 -6.0009082e-08 -389.10401 0 585900 -389.10401 -389.10401 -9.0316879e-10 -1.1646277e-09 -1.932907e-09 3.8802831e-10 -389.10401 0 585956 -389.10401 -389.10401 1.709029e-09 7.6803914e-09 -1.4415784e-09 -1.1117259e-09 -389.10401 0 Loop time of 0.537642 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 = -389.103867104 -389.104006206 -389.104006206 Force two-norm initial, final = 0.076308 1.54139e-11 Force max component initial, final = 0.0567322 9.27987e-12 Final line search alpha, max atom move = 1 9.27987e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47254 | 0.47254 | 0.47254 | 0.0 | 87.89 Neigh | 0.002661 | 0.002661 | 0.002661 | 0.0 | 0.49 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 2.72 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.10 Other | | 0.0472 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 585956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585956 -389.12137 -389.12137 -51.875629 -103.79421 15.000347 -66.833022 -389.12137 0 586000 -389.12189 -389.12189 0.034278761 2.6743335 4.2039873 -6.7754845 -389.12189 0 586100 -389.12191 -389.12191 -0.5841938 -0.090475127 -0.59592565 -1.0661806 -389.12191 0 586200 -389.12191 -389.12191 -0.65594984 0.047275842 -1.4558504 -0.55927493 -389.12191 0 586300 -389.12191 -389.12191 -0.4811961 0.090798924 -0.59295316 -0.94143406 -389.12191 0 586400 -389.12191 -389.12191 0.1042546 0.10308732 0.083686476 0.12599 -389.12191 0 586418 -389.12191 -389.12191 0.0010803782 0.0038231606 0.0023974112 -0.0029794371 -389.12191 0 Loop time of 0.440587 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12137206 -389.121912801 -389.121912801 Force two-norm initial, final = 0.164169 2.89298e-05 Force max component initial, final = 0.125399 8.86871e-06 Final line search alpha, max atom move = 1 8.86871e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38026 | 0.38026 | 0.38026 | 0.0 | 86.31 Neigh | 0.011356 | 0.011356 | 0.011356 | 0.0 | 2.58 Comm | 0.012043 | 0.012043 | 0.012043 | 0.0 | 2.73 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.10 Other | | 0.03641 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 586418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586418 -389.14681 -389.14681 -93.822982 -148.72885 15.40604 -148.14614 -389.14681 0 586500 -389.1479 -389.1479 -0.40237833 -3.3108228 2.8292555 -0.72556767 -389.1479 0 586600 -389.14791 -389.14791 0.50258556 0.83370494 -0.46733084 1.1413826 -389.14791 0 586700 -389.14791 -389.14791 -0.052795335 0.035710181 -0.012270245 -0.18182594 -389.14791 0 586800 -389.14791 -389.14791 -0.014694896 -0.025033495 -0.011117261 -0.007933931 -389.14791 0 586900 -389.14791 -389.14791 3.37094e-08 4.0045051e-06 -3.6974024e-06 -2.0597446e-07 -389.14791 0 587000 -389.14791 -389.14791 -4.6241128e-09 -4.0703933e-09 -3.8680764e-09 -5.9338688e-09 -389.14791 0 587026 -389.14791 -389.14791 -4.145509e-09 -8.3959731e-09 -2.7586306e-09 -1.2819231e-09 -389.14791 0 Loop time of 0.617311 on 1 procs for 608 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 = -389.146806771 -389.147913769 -389.147913769 Force two-norm initial, final = 0.269386 1.19881e-11 Force max component initial, final = 0.17966 1.01416e-11 Final line search alpha, max atom move = 1 1.01416e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52762 | 0.52762 | 0.52762 | 0.0 | 85.47 Neigh | 0.018368 | 0.018368 | 0.018368 | 0.0 | 2.98 Comm | 0.017588 | 0.017588 | 0.017588 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.10 Other | | 0.053 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 587026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587026 -389.17998 -389.17998 -125.59599 -176.54329 14.265555 -214.51025 -389.17998 0 587100 -389.18157 -389.18157 -17.405897 -15.635529 -18.415431 -18.166732 -389.18157 0 587200 -389.1816 -389.1816 -0.51568082 -0.33344522 -0.54399911 -0.66959813 -389.1816 0 587300 -389.1816 -389.1816 -0.078003346 0.0023364836 0.035615243 -0.27196177 -389.1816 0 587400 -389.1816 -389.1816 -0.0070790588 0.087488766 -0.22696521 0.11823927 -389.1816 0 587500 -389.1816 -389.1816 6.550733e-05 0.0031931325 0.0044047027 -0.0074013132 -389.1816 0 587525 -389.1816 -389.1816 6.8079814e-05 0.0016428808 -0.002772639 0.0013339976 -389.1816 0 Loop time of 0.502464 on 1 procs for 499 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179979125 -389.181601606 -389.181601606 Force two-norm initial, final = 0.352097 4.68883e-06 Force max component initial, final = 0.259061 3.34688e-06 Final line search alpha, max atom move = 1 3.34688e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42311 | 0.42311 | 0.42311 | 0.0 | 84.21 Neigh | 0.023294 | 0.023294 | 0.023294 | 0.0 | 4.64 Comm | 0.014291 | 0.014291 | 0.014291 | 0.0 | 2.84 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.09 Other | | 0.04122 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 587525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587525 -389.21964 -389.21964 -144.17964 -183.83602 11.587623 -260.29052 -389.21964 0 587600 -389.2215 -389.2215 -1.2498744 -3.3738336 -1.9002373 1.5244478 -389.2215 0 587700 -389.22154 -389.22154 0.34462201 0.19798849 1.4312822 -0.59540469 -389.22154 0 587800 -389.22154 -389.22154 1.146216 1.3541969 1.0321946 1.0522565 -389.22154 0 587900 -389.22154 -389.22154 0.3421438 0.31835659 0.038512792 0.66956202 -389.22154 0 588000 -389.22154 -389.22154 0.0054155573 0.0041776132 0.0033067398 0.0087623188 -389.22154 0 588100 -389.22154 -389.22154 0.022799613 0.010765928 0.031921863 0.025711047 -389.22154 0 588200 -389.22154 -389.22154 0.0053027756 0.0071755262 0.0045363867 0.004196414 -389.22154 0 588300 -389.22154 -389.22154 2.409442e-05 2.7925845e-05 2.1584289e-05 2.2773125e-05 -389.22154 0 588346 -389.22154 -389.22154 -5.8288285e-07 -3.9540024e-07 -4.2050577e-07 -9.3274255e-07 -389.22154 0 Loop time of 0.81589 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 = -389.21964309 -389.221542613 -389.221542613 Force two-norm initial, final = 0.401362 1.50282e-09 Force max component initial, final = 0.314258 1.12614e-09 Final line search alpha, max atom move = 1 1.12614e-09 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70809 | 0.70809 | 0.70809 | 0.0 | 86.79 Neigh | 0.01433 | 0.01433 | 0.01433 | 0.0 | 1.76 Comm | 0.022556 | 0.022556 | 0.022556 | 0.0 | 2.76 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.09 Other | | 0.06998 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 588346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588346 -389.26311 -389.26311 -148.83701 -171.77278 8.3170749 -283.05533 -389.26311 0 588400 -389.26486 -389.26486 1.4434735 -0.74335316 3.5554467 1.5183269 -389.26486 0 588500 -389.26497 -389.26497 -0.25589262 -0.36967774 -0.22774524 -0.1702549 -389.26497 0 588600 -389.26497 -389.26497 0.0055337709 0.040711864 -0.0097729443 -0.014337607 -389.26497 0 588700 -389.26497 -389.26497 0.00090126643 0.003589584 -0.00040630118 -0.00047948356 -389.26497 0 588800 -389.26497 -389.26497 -0.0016560366 -0.00027230575 -0.0020856374 -0.0026101667 -389.26497 0 588900 -389.26497 -389.26497 -1.4195111e-05 -8.0831391e-06 -2.6493368e-05 -8.008827e-06 -389.26497 0 589000 -389.26497 -389.26497 -4.1081859e-07 -8.2357879e-07 -9.3758248e-07 5.2870549e-07 -389.26497 0 589100 -389.26497 -389.26497 3.1478737e-08 3.0519396e-08 1.5070752e-08 4.8846064e-08 -389.26497 0 589164 -389.26497 -389.26497 1.6551037e-09 1.9513073e-09 2.8772168e-09 1.36787e-10 -389.26497 0 Loop time of 0.821948 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263112615 -389.264972546 -389.264972546 Force two-norm initial, final = 0.415197 4.78382e-12 Force max component initial, final = 0.341635 3.471e-12 Final line search alpha, max atom move = 1 3.471e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7066 | 0.7066 | 0.7066 | 0.0 | 85.97 Neigh | 0.021781 | 0.021781 | 0.021781 | 0.0 | 2.65 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 2.80 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.09 Other | | 0.06956 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 589164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589164 -389.30633 -389.30633 -139.59128 -144.50891 6.6452097 -280.91014 -389.30633 0 589200 -389.30772 -389.30772 5.335073 10.981478 26.977129 -21.953388 -389.30772 0 589300 -389.30786 -389.30786 -1.7775492 -0.56100892 -0.39934249 -4.3722961 -389.30786 0 589400 -389.30786 -389.30786 0.70609971 1.1841547 0.2458849 0.68825951 -389.30786 0 589500 -389.30786 -389.30786 0.25788789 0.21935335 0.2331236 0.32118673 -389.30786 0 589600 -389.30786 -389.30786 -0.012321663 -0.00047530881 0.094263807 -0.13075349 -389.30786 0 589700 -389.30786 -389.30786 2.8655368e-05 -5.868275e-05 9.2954114e-05 5.169474e-05 -389.30786 0 589800 -389.30786 -389.30786 -3.9763937e-07 -3.8807696e-07 -2.2368e-07 -5.8116115e-07 -389.30786 0 589900 -389.30786 -389.30786 -1.0679076e-07 -1.6132281e-07 -8.5141771e-08 -7.3907702e-08 -389.30786 0 589958 -389.30786 -389.30786 -3.9052127e-09 5.0268331e-10 -5.554372e-09 -6.6639496e-09 -389.30786 0 Loop time of 0.803777 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306327232 -389.307861159 -389.307861159 Force two-norm initial, final = 0.394489 1.79781e-11 Force max component initial, final = 0.338942 8.04113e-12 Final line search alpha, max atom move = 1 8.04113e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68496 | 0.68496 | 0.68496 | 0.0 | 85.22 Neigh | 0.027075 | 0.027075 | 0.027075 | 0.0 | 3.37 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 2.84 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.068 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 589958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589958 -389.34433 -389.34433 -119.15476 -109.48789 7.6225399 -255.59894 -389.34433 0 590000 -389.34531 -389.34531 -1.5357753 -1.5439671 -0.67791605 -2.3854427 -389.34531 0 590100 -389.34537 -389.34537 0.5427426 -0.081206279 0.5341323 1.1753018 -389.34537 0 590200 -389.34537 -389.34537 -0.014239733 0.13168105 -0.43529349 0.26089324 -389.34537 0 590300 -389.34537 -389.34537 0.0021530545 0.0051396161 0.0014743175 -0.00015477002 -389.34537 0 590400 -389.34537 -389.34537 -2.0792594e-07 1.3224686e-06 -7.3220261e-06 5.3757797e-06 -389.34537 0 590500 -389.34537 -389.34537 -4.6021175e-08 -1.1941531e-07 5.664281e-08 -7.5291028e-08 -389.34537 0 590505 -389.34537 -389.34537 1.3189964e-08 2.0066817e-08 -5.4429355e-08 7.393243e-08 -389.34537 0 Loop time of 0.581098 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 = -389.344325737 -389.345372786 -389.345372786 Force two-norm initial, final = 0.345362 1.14957e-10 Force max component initial, final = 0.308317 8.91886e-11 Final line search alpha, max atom move = 1 8.91886e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48506 | 0.48506 | 0.48506 | 0.0 | 83.47 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 5.09 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 2.96 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.0486 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 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 : 590505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590505 -389.37203 -389.37203 -91.801145 -75.758159 11.251787 -210.89706 -389.37203 0 590600 -389.37257 -389.37257 6.4998473 7.0170717 5.9981252 6.4843451 -389.37257 0 590700 -389.37258 -389.37258 0.070751388 0.088066537 0.0363797 0.087807926 -389.37258 0 590800 -389.37258 -389.37258 0.00016963626 0.014717879 -0.0026362217 -0.011572749 -389.37258 0 590900 -389.37258 -389.37258 1.5244336e-05 -0.00058937055 -0.00086004836 0.0014951519 -389.37258 0 591000 -389.37258 -389.37258 1.0233397e-07 1.81376e-07 -2.2588786e-08 1.482147e-07 -389.37258 0 591029 -389.37258 -389.37258 1.8415393e-09 9.9773905e-09 -9.3512067e-09 4.8984343e-09 -389.37258 0 Loop time of 0.527577 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372026153 -389.372578868 -389.372578868 Force two-norm initial, final = 0.276181 1.86903e-11 Force max component initial, final = 0.254338 1.20305e-11 Final line search alpha, max atom move = 1 1.20305e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44377 | 0.44377 | 0.44377 | 0.0 | 84.11 Neigh | 0.023376 | 0.023376 | 0.023376 | 0.0 | 4.43 Comm | 0.015171 | 0.015171 | 0.015171 | 0.0 | 2.88 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.04468 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 591029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591029 -389.38503 -389.38503 -60.055206 -47.754093 17.975058 -150.38658 -389.38503 0 591100 -389.38521 -389.38521 3.2309969 3.8371652 3.4692115 2.386614 -389.38521 0 591200 -389.38521 -389.38521 -1.3162753 -1.0595652 -1.5054156 -1.3838452 -389.38521 0 591300 -389.38521 -389.38521 -1.1085045 -1.2872862 -1.1701552 -0.86807213 -389.38521 0 591400 -389.38521 -389.38521 0.3243499 0.36050519 0.044581959 0.56796254 -389.38521 0 591500 -389.38521 -389.38521 0.023139088 -0.024090992 0.058892133 0.034616124 -389.38521 0 591600 -389.38521 -389.38521 0.0015497245 0.011220866 -0.012701546 0.0061298545 -389.38521 0 591700 -389.38521 -389.38521 -0.00039165691 -0.0067443937 0.00542452 0.00014490307 -389.38521 0 591800 -389.38521 -389.38521 -1.596336e-06 5.144318e-06 3.8850347e-06 -1.3818361e-05 -389.38521 0 591900 -389.38521 -389.38521 2.5847783e-07 3.0037069e-07 2.3348025e-07 2.4158254e-07 -389.38521 0 591950 -389.38521 -389.38521 4.483008e-10 1.6140807e-08 -4.6713792e-09 -1.0124526e-08 -389.38521 0 Loop time of 0.897025 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 = -389.385029294 -389.385212422 -389.385212422 Force two-norm initial, final = 0.193087 2.37853e-11 Force max component initial, final = 0.181333 1.94601e-11 Final line search alpha, max atom move = 1 1.94601e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77596 | 0.77596 | 0.77596 | 0.0 | 86.50 Neigh | 0.019145 | 0.019145 | 0.019145 | 0.0 | 2.13 Comm | 0.024789 | 0.024789 | 0.024789 | 0.0 | 2.76 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.07609 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 591950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591950 -389.38035 -389.38035 -23.902715 -24.384194 28.863275 -76.187227 -389.38035 0 592000 -389.38039 -389.38039 3.799999 3.7402142 3.9369595 3.7228232 -389.38039 0 592100 -389.3804 -389.3804 0.016898126 0.0017873307 0.04004357 0.0088634776 -389.3804 0 592200 -389.3804 -389.3804 0.0011918103 -0.0051171997 0.006074913 0.0026177174 -389.3804 0 592300 -389.3804 -389.3804 0.00014605984 0.0001531467 0.00020193766 8.3095146e-05 -389.3804 0 592400 -389.3804 -389.3804 -3.3685124e-07 -5.2823563e-07 -2.7126819e-07 -2.1104989e-07 -389.3804 0 592483 -389.3804 -389.3804 -1.1517804e-08 -1.077219e-08 -1.4134702e-08 -9.6465211e-09 -389.3804 0 Loop time of 0.501296 on 1 procs for 533 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 = -389.380352536 -389.380396273 -389.380396273 Force two-norm initial, final = 0.104323 2.45437e-11 Force max component initial, final = 0.0918551 1.70396e-11 Final line search alpha, max atom move = 1 1.70396e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43883 | 0.43883 | 0.43883 | 0.0 | 87.54 Neigh | 0.0043597 | 0.0043597 | 0.0043597 | 0.0 | 0.87 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.89 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.11 Other | | 0.04298 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592483 -389.35688 -389.35688 18.146491 -0.68460023 42.681391 12.442683 -389.35688 0 592500 -389.3571 -389.3571 1.2448123 7.4230959 -2.210623 -1.478036 -389.3571 0 592600 -389.3571 -389.3571 0.61179239 1.0585401 -0.22646447 1.0033015 -389.3571 0 592700 -389.3571 -389.3571 0.80511908 1.0900533 0.94608487 0.37921907 -389.3571 0 592800 -389.3571 -389.3571 0.5734568 0.39941899 0.71160375 0.60934767 -389.3571 0 592876 -389.3571 -389.3571 0.090815012 0.096435287 0.11193713 0.064072619 -389.3571 0 Loop time of 0.366188 on 1 procs for 393 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356876724 -389.357102948 -389.357102948 Force two-norm initial, final = 0.0763551 0.000199714 Force max component initial, final = 0.051457 0.000134949 Final line search alpha, max atom move = 1 0.000134949 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3223 | 0.3223 | 0.3223 | 0.0 | 88.01 Neigh | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.66 Comm | 0.009856 | 0.009856 | 0.009856 | 0.0 | 2.69 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.10 Other | | 0.03121 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 592876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592876 -389.31562 -389.31562 67.510446 32.626972 57.704266 112.2001 -389.31562 0 592900 -389.31637 -389.31637 -14.156975 2.8639142 -30.103321 -15.231518 -389.31637 0 593000 -389.31644 -389.31644 0.3407549 0.25537151 0.27789819 0.488995 -389.31644 0 593100 -389.31644 -389.31644 -0.14296895 -0.17804225 -0.024576385 -0.22628822 -389.31644 0 593200 -389.31644 -389.31644 -0.00096515124 -0.0019746204 -0.00062715304 -0.00029368026 -389.31644 0 593293 -389.31644 -389.31644 9.5796623e-07 1.5644168e-06 4.211297e-07 8.883522e-07 -389.31644 0 Loop time of 0.406142 on 1 procs for 417 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 = -389.315621541 -389.316436222 -389.316436222 Force two-norm initial, final = 0.182267 3.50883e-09 Force max component initial, final = 0.135275 1.88656e-09 Final line search alpha, max atom move = 1 1.88656e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34644 | 0.34644 | 0.34644 | 0.0 | 85.30 Neigh | 0.01365 | 0.01365 | 0.01365 | 0.0 | 3.36 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 2.85 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.10 Other | | 0.03399 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 593293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593293 -389.2601 -389.2601 120.64527 74.920004 71.157534 215.85826 -389.2601 0 593300 -389.26137 -389.26137 -17.169971 1.1070358 -1.8604969 -50.756451 -389.26137 0 593400 -389.26194 -389.26194 -3.5313574 4.3834401 -13.096686 -1.8808265 -389.26194 0 593500 -389.26194 -389.26194 0.07574947 0.052924644 0.096036178 0.078287587 -389.26194 0 593600 -389.26194 -389.26194 0.0055273676 -0.014127113 0.0037819044 0.026927312 -389.26194 0 593695 -389.26194 -389.26194 0.00083014109 0.0064439992 -0.021162736 0.01720916 -389.26194 0 Loop time of 0.408601 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260101483 -389.261944645 -389.261944645 Force two-norm initial, final = 0.315851 3.41389e-05 Force max component initial, final = 0.26029 2.55242e-05 Final line search alpha, max atom move = 1 2.55242e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32769 | 0.32769 | 0.32769 | 0.0 | 80.20 Neigh | 0.036634 | 0.036634 | 0.036634 | 0.0 | 8.97 Comm | 0.012495 | 0.012495 | 0.012495 | 0.0 | 3.06 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.09 Other | | 0.03134 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 593695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593695 -389.19622 -389.19622 173.16908 123.09289 80.910498 315.50385 -389.19622 0 593700 -389.19827 -389.19827 -72.407989 -86.743671 -105.98067 -24.499624 -389.19827 0 593800 -389.19943 -389.19943 -30.199615 -33.468052 -26.348803 -30.781989 -389.19943 0 593900 -389.19947 -389.19947 0.10656311 0.058124564 0.25678635 0.0047784048 -389.19947 0 594000 -389.19947 -389.19947 0.28907716 0.3569939 0.26829629 0.2419413 -389.19947 0 594064 -389.19947 -389.19947 0.0023322523 0.0036714595 0.0013097732 0.0020155242 -389.19947 0 Loop time of 0.415806 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196216991 -389.199467632 -389.199467632 Force two-norm initial, final = 0.449079 7.78504e-06 Force max component initial, final = 0.380545 4.43035e-06 Final line search alpha, max atom move = 1 4.43035e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31988 | 0.31988 | 0.31988 | 0.0 | 76.93 Neigh | 0.048998 | 0.048998 | 0.048998 | 0.0 | 11.78 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 3.34 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.09 Other | | 0.03261 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 594064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594064 -389.13155 -389.13155 220.68445 174.5747 85.102781 402.37586 -389.13155 0 594100 -389.13603 -389.13603 2.3913228 2.0792412 2.8446309 2.2500962 -389.13603 0 594200 -389.13639 -389.13639 9.4326085 9.4573424 10.824812 8.0156715 -389.13639 0 594300 -389.1364 -389.1364 1.1528326 -0.018273522 1.2703573 2.2064142 -389.1364 0 594400 -389.1364 -389.1364 0.11064525 0.028162326 0.17133702 0.13243641 -389.1364 0 594500 -389.1364 -389.1364 -0.0055767696 0.0054532 -0.043903363 0.021719854 -389.1364 0 594600 -389.1364 -389.1364 -0.0022035602 -0.0027964266 -0.0019904654 -0.0018237888 -389.1364 0 594700 -389.1364 -389.1364 2.0203298e-05 5.978394e-05 1.2066289e-05 -1.1240333e-05 -389.1364 0 594800 -389.1364 -389.1364 6.6077034e-07 7.9800168e-07 5.8713132e-07 5.9717803e-07 -389.1364 0 594843 -389.1364 -389.1364 -3.4003103e-08 -4.0049424e-08 -2.6069384e-08 -3.5890501e-08 -389.1364 0 Loop time of 0.771039 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131554127 -389.136396165 -389.136396165 Force two-norm initial, final = 0.568682 8.09685e-11 Force max component initial, final = 0.485516 4.83512e-11 Final line search alpha, max atom move = 1 4.83512e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65484 | 0.65484 | 0.65484 | 0.0 | 84.93 Neigh | 0.030387 | 0.030387 | 0.030387 | 0.0 | 3.94 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 2.83 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.09 Other | | 0.06314 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 73 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 : 594843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594843 -389.10658 -389.10658 169.07034 58.776622 125.15712 323.27727 -389.10658 0 594900 -389.10837 -389.10837 -15.064875 -3.7902983 -31.649248 -9.7550803 -389.10837 0 595000 -389.10845 -389.10845 0.19379829 0.62435436 -0.027374771 -0.015584727 -389.10845 0 595100 -389.10845 -389.10845 0.002222185 0.022702499 -0.027419369 0.011383426 -389.10845 0 595200 -389.10845 -389.10845 -0.0011199313 0.0014307686 0.0015221477 -0.0063127102 -389.10845 0 595300 -389.10845 -389.10845 1.1754477e-07 1.0636609e-06 1.6500738e-06 -2.3611005e-06 -389.10845 0 595400 -389.10845 -389.10845 -4.0321041e-09 -4.8563163e-09 -3.5044534e-09 -3.7355427e-09 -389.10845 0 595452 -389.10845 -389.10845 -1.8119378e-09 6.2762757e-10 -3.8389919e-09 -2.2244491e-09 -389.10845 0 Loop time of 0.599022 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106582824 -389.108447647 -389.108447647 Force two-norm initial, final = 0.434447 6.15058e-12 Force max component initial, final = 0.390281 4.63618e-12 Final line search alpha, max atom move = 1 4.63618e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51587 | 0.51587 | 0.51587 | 0.0 | 86.12 Neigh | 0.015897 | 0.015897 | 0.015897 | 0.0 | 2.65 Comm | 0.016776 | 0.016776 | 0.016776 | 0.0 | 2.80 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.10 Other | | 0.04976 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 595452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595452 -389.04864 -389.04864 284.22975 250.31845 97.896268 504.47454 -389.04864 0 595500 -389.05551 -389.05551 17.269159 63.278593 53.977889 -65.449006 -389.05551 0 595600 -389.05602 -389.05602 -6.3741901 -9.6243673 -8.6704748 -0.82772833 -389.05602 0 595700 -389.05603 -389.05603 -1.3815432 -0.34461482 -4.8753897 1.0753749 -389.05603 0 595800 -389.05603 -389.05603 -0.9709676 -1.7877113 -0.60281622 -0.52237529 -389.05603 0 595900 -389.05603 -389.05603 -0.0071875224 0.016245953 0.031220799 -0.069029319 -389.05603 0 596000 -389.05603 -389.05603 0.0002139547 -0.018562806 -0.012145197 0.031349867 -389.05603 0 596100 -389.05603 -389.05603 -0.00014882593 -0.00015168006 -0.00014846421 -0.00014633352 -389.05603 0 596200 -389.05603 -389.05603 -8.7730234e-08 -4.9757399e-07 -3.1885014e-07 5.5323343e-07 -389.05603 0 596293 -389.05603 -389.05603 5.5196827e-09 1.8795223e-08 -3.1456354e-09 9.0946098e-10 -389.05603 0 Loop time of 0.864633 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048642254 -389.056032729 -389.056032729 Force two-norm initial, final = 0.71965 2.62377e-11 Force max component initial, final = 0.60927 2.27152e-11 Final line search alpha, max atom move = 1 2.27152e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71778 | 0.71778 | 0.71778 | 0.0 | 83.02 Neigh | 0.050723 | 0.050723 | 0.050723 | 0.0 | 5.87 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 2.92 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.09 Other | | 0.06992 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 117 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 : 596293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596293 -389.01109 -389.01109 302.50815 292.41023 86.812999 528.30123 -389.01109 0 596300 -389.01517 -389.01517 -26.796423 -77.312569 52.199152 -55.275851 -389.01517 0 596400 -389.01883 -389.01883 -8.2447904 -5.828562 -10.138286 -8.7675233 -389.01883 0 596500 -389.01888 -389.01888 -0.86399589 -1.2412549 -1.4540177 0.10328488 -389.01888 0 596600 -389.01888 -389.01888 -0.63421739 -0.97829139 -0.067279012 -0.85708178 -389.01888 0 596700 -389.01888 -389.01888 0.14042191 1.128003 -0.68381801 -0.022919286 -389.01888 0 596800 -389.01888 -389.01888 0.22572416 0.29685751 0.17328478 0.20703018 -389.01888 0 596900 -389.01888 -389.01888 0.10242124 -0.030519026 0.18078954 0.15699321 -389.01888 0 596953 -389.01888 -389.01888 -0.021778414 -0.059930849 0.030517312 -0.035921704 -389.01888 0 Loop time of 0.701782 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 = -389.011089351 -389.018879349 -389.018879349 Force two-norm initial, final = 0.762813 0.000116386 Force max component initial, final = 0.638518 7.24825e-05 Final line search alpha, max atom move = 1 7.24825e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57305 | 0.57305 | 0.57305 | 0.0 | 81.66 Neigh | 0.050173 | 0.050173 | 0.050173 | 0.0 | 7.15 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 2.99 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.09 Other | | 0.05682 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 596953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596953 -388.99126 -388.99126 296.12484 310.33565 70.088607 507.95028 -388.99126 0 597000 -388.99709 -388.99709 -16.958166 13.482802 -50.398943 -13.958359 -388.99709 0 597100 -388.99804 -388.99804 -0.51107346 1.1781116 -1.9609627 -0.75036926 -388.99804 0 597200 -388.99805 -388.99805 3.3164718 4.0756275 1.7489831 4.1248049 -388.99805 0 597300 -388.99805 -388.99805 -0.34639555 -0.6609371 0.36657202 -0.74482158 -388.99805 0 597400 -388.99805 -388.99805 0.03143858 -0.017263863 -0.077371091 0.1889507 -388.99805 0 597500 -388.99805 -388.99805 0.086805193 0.15042276 -0.019232445 0.12922526 -388.99805 0 597600 -388.99805 -388.99805 -0.0077846592 -0.21384695 0.03633848 0.15415449 -388.99805 0 597700 -388.99805 -388.99805 0.001567378 -0.011086129 0.0014913252 0.014296937 -388.99805 0 597751 -388.99805 -388.99805 0.0033132228 0.0017317289 0.0029466541 0.0052612853 -388.99805 0 Loop time of 0.797207 on 1 procs for 798 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 = -388.991261849 -388.998052661 -388.998052661 Force two-norm initial, final = 0.745497 1.51516e-05 Force max component initial, final = 0.614416 6.36386e-06 Final line search alpha, max atom move = 1 6.36386e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67224 | 0.67224 | 0.67224 | 0.0 | 84.32 Neigh | 0.034585 | 0.034585 | 0.034585 | 0.0 | 4.34 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 2.92 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.10 Other | | 0.0662 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 79 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 : 597751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597751 -388.98578 -388.98578 264.17985 297.1145 50.550533 444.87452 -388.98578 0 597800 -388.9901 -388.9901 20.540627 21.259568 20.207429 20.154884 -388.9901 0 597900 -388.99057 -388.99057 -0.023159004 0.35364873 -0.8147466 0.39162086 -388.99057 0 598000 -388.99058 -388.99058 0.6472752 2.6099006 -1.1118919 0.4438169 -388.99058 0 598100 -388.99058 -388.99058 0.18033294 0.05745488 0.38420181 0.099342131 -388.99058 0 598200 -388.99058 -388.99058 -0.0079796509 0.17264371 0.035684763 -0.23226743 -388.99058 0 598300 -388.99058 -388.99058 -0.00020025708 -0.00058251401 -0.00032559433 0.00030733711 -388.99058 0 598400 -388.99058 -388.99058 -5.8825973e-07 2.4437959e-05 -5.5071387e-06 -2.06956e-05 -388.99058 0 598444 -388.99058 -388.99058 3.3427795e-05 3.5460896e-05 3.0782915e-05 3.4039575e-05 -388.99058 0 Loop time of 0.714218 on 1 procs for 693 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985775614 -388.990582647 -388.990582647 Force two-norm initial, final = 0.665684 7.02861e-08 Force max component initial, final = 0.538537 4.29459e-08 Final line search alpha, max atom move = 1 4.29459e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60116 | 0.60116 | 0.60116 | 0.0 | 84.17 Neigh | 0.031821 | 0.031821 | 0.031821 | 0.0 | 4.46 Comm | 0.020686 | 0.020686 | 0.020686 | 0.0 | 2.90 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.09 Other | | 0.05977 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 72 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 : 598444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598444 -388.98867 -388.98867 211.09078 253.46026 30.872018 348.94008 -388.98867 0 598500 -388.99127 -388.99127 -1.1301775 -8.379226 10.191284 -5.2025903 -388.99127 0 598600 -388.99138 -388.99138 0.23329282 -0.066880962 0.0016244058 0.76513501 -388.99138 0 598700 -388.99138 -388.99138 0.76320932 1.3634841 0.51956404 0.40657982 -388.99138 0 598800 -388.99138 -388.99138 5.6046274 5.7066161 6.4921366 4.6151296 -388.99138 0 598900 -388.99138 -388.99138 0.041404599 0.043693278 0.0041418933 0.076378626 -388.99138 0 598938 -388.99138 -388.99138 -0.013602805 0.052353361 -0.028572731 -0.064589045 -388.99138 0 Loop time of 0.497609 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988673537 -388.991382918 -388.991382918 Force two-norm initial, final = 0.53408 0.000107184 Force max component initial, final = 0.422682 7.82384e-05 Final line search alpha, max atom move = 1 7.82384e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4173 | 0.4173 | 0.4173 | 0.0 | 83.86 Neigh | 0.02456 | 0.02456 | 0.02456 | 0.0 | 4.94 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 2.90 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.04077 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 598938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598938 -388.99432 -388.99432 146.01841 188.16068 12.740335 237.15423 -388.99432 0 599000 -388.9954 -388.9954 5.6310905 -10.788204 16.690874 10.990601 -388.9954 0 599100 -388.99547 -388.99547 1.9148681 6.1861767 -0.49727801 0.055705597 -388.99547 0 599200 -388.99547 -388.99547 0.5564192 1.3349292 0.38274494 -0.048416554 -388.99547 0 599300 -388.99547 -388.99547 0.012485601 0.13941018 -0.063164512 -0.038788861 -388.99547 0 599400 -388.99547 -388.99547 0.00065502429 0.0029350852 -0.00047461576 -0.00049539653 -388.99547 0 599500 -388.99547 -388.99547 5.5886855e-05 0.00096559913 -0.0012015508 0.00040361218 -388.99547 0 599600 -388.99547 -388.99547 2.0088312e-07 -2.1764782e-07 4.9140979e-07 3.2888741e-07 -388.99547 0 599700 -388.99547 -388.99547 1.6974675e-07 1.9795534e-07 1.881006e-07 1.2318431e-07 -388.99547 0 599739 -388.99547 -388.99547 -3.4207415e-08 -3.2519852e-08 -3.0587378e-08 -3.9515015e-08 -388.99547 0 Loop time of 0.775478 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994319514 -388.995470514 -388.995470514 Force two-norm initial, final = 0.373326 7.45588e-11 Force max component initial, final = 0.287412 4.78893e-11 Final line search alpha, max atom move = 1 4.78893e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66611 | 0.66611 | 0.66611 | 0.0 | 85.90 Neigh | 0.022554 | 0.022554 | 0.022554 | 0.0 | 2.91 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 2.78 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.06437 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 52 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 : 599739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599739 -388.999 -388.999 76.3228 110.24196 -3.4473007 122.17374 -388.999 0 599800 -388.99926 -388.99926 -1.2598354 4.0916195 -6.8890861 -0.98203974 -388.99926 0 599900 -388.99927 -388.99927 -0.046384975 0.34076976 -0.091744895 -0.38817979 -388.99927 0 600000 -388.99927 -388.99927 0.46447779 -0.3682139 1.1235247 0.63812262 -388.99927 0 600100 -388.99927 -388.99927 0.16306206 0.14624544 0.22307633 0.11986442 -388.99927 0 600200 -388.99927 -388.99927 0.0018096417 0.0012425042 0.0033388149 0.00084760587 -388.99927 0 600300 -388.99927 -388.99927 3.8192228e-06 3.2258353e-05 -7.0060793e-05 4.9260108e-05 -388.99927 0 600400 -388.99927 -388.99927 -4.1204682e-10 -1.3412576e-07 4.2890247e-08 8.9999373e-08 -388.99927 0 600488 -388.99927 -388.99927 -1.9316688e-08 -1.4941783e-08 -2.6603473e-08 -1.6404809e-08 -388.99927 0 Loop time of 0.741334 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 = -388.998996344 -388.999268654 -388.999268654 Force two-norm initial, final = 0.202046 4.54916e-11 Force max component initial, final = 0.148112 3.22595e-11 Final line search alpha, max atom move = 1 3.22595e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63365 | 0.63365 | 0.63365 | 0.0 | 85.47 Neigh | 0.024463 | 0.024463 | 0.024463 | 0.0 | 3.30 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 2.80 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.09 Other | | 0.06169 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 600488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600488 -389.00088 -389.00088 5.0764642 26.166205 -18.068646 7.1318344 -389.00088 0 600500 -389.00088 -389.00088 -0.1489905 -0.93979109 0.27025443 0.22256517 -389.00088 0 600600 -389.00088 -389.00088 -0.0013492626 0.00042079336 -0.0049544287 0.00048584751 -389.00088 0 600700 -389.00088 -389.00088 -7.7107643e-05 0.00036061021 -0.00053758175 -5.4351381e-05 -389.00088 0 600800 -389.00088 -389.00088 -1.5466476e-06 3.7774798e-06 2.3519015e-06 -1.0769324e-05 -389.00088 0 600900 -389.00088 -389.00088 -1.8041876e-08 1.8764153e-06 -2.409232e-06 4.7869107e-07 -389.00088 0 600956 -389.00088 -389.00088 -1.7144328e-08 1.4884323e-09 -1.0698776e-08 -4.2222641e-08 -389.00088 0 Loop time of 0.470425 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 = -389.000882317 -389.000883998 -389.000883998 Force two-norm initial, final = 0.0396196 5.99327e-11 Force max component initial, final = 0.0317264 5.11949e-11 Final line search alpha, max atom move = 1 5.11949e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41536 | 0.41536 | 0.41536 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012421 | 0.012421 | 0.012421 | 0.0 | 2.64 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.11 Other | | 0.04204 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600956 -388.99983 -388.99983 -64.659046 -58.108626 -31.933587 -103.93493 -388.99983 0 601000 -389.00008 -389.00008 5.5250687 3.8602159 -3.5446827 16.259673 -389.00008 0 601100 -389.0001 -389.0001 0.032511915 0.012382084 0.015095089 0.070058573 -389.0001 0 601200 -389.0001 -389.0001 0.0041643142 0.033286141 -0.01404926 -0.0067439388 -389.0001 0 601300 -389.0001 -389.0001 -8.6241334e-06 -2.3179136e-05 -0.00014768637 0.00014499311 -389.0001 0 601400 -389.0001 -389.0001 2.7335868e-07 2.7487897e-07 2.7952172e-07 2.6567537e-07 -389.0001 0 601479 -389.0001 -389.0001 -4.5883337e-09 8.4777561e-10 -2.9920038e-09 -1.1620773e-08 -389.0001 0 Loop time of 0.525183 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 = -388.99982607 -389.000101788 -389.000101788 Force two-norm initial, final = 0.153583 3.38024e-11 Force max component initial, final = 0.126021 1.40901e-11 Final line search alpha, max atom move = 1 1.40901e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44885 | 0.44885 | 0.44885 | 0.0 | 85.47 Neigh | 0.017597 | 0.017597 | 0.017597 | 0.0 | 3.35 Comm | 0.014536 | 0.014536 | 0.014536 | 0.0 | 2.77 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.04355 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 601479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601479 -388.99732 -388.99732 -131.44071 -137.67084 -45.490316 -211.16097 -388.99732 0 601500 -388.99819 -388.99819 1.7557557 11.865267 -8.720635 2.1226355 -388.99819 0 601600 -388.99838 -388.99838 -8.7845735 -22.786164 -12.802868 9.2353108 -388.99838 0 601700 -388.99839 -388.99839 -3.1574029 -2.7456315 -0.97297348 -5.7536038 -388.99839 0 601800 -388.9984 -388.9984 -2.2044802 -0.16196245 -2.1943226 -4.2571557 -388.9984 0 601900 -388.99841 -388.99841 -0.038279699 -0.011585847 0.12765938 -0.23091263 -388.99841 0 602000 -388.99841 -388.99841 -0.13167988 -0.14352039 -0.09327312 -0.15824612 -388.99841 0 602100 -388.99841 -388.99841 -0.081869256 -0.10961349 -0.022075169 -0.11391911 -388.99841 0 602200 -388.99841 -388.99841 -0.036268805 -0.03931552 -0.028058393 -0.041432501 -388.99841 0 602300 -388.99841 -388.99841 0.00031638625 0.00018062779 0.00026533918 0.00050319177 -388.99841 0 602400 -388.99841 -388.99841 3.1257496e-07 2.2313813e-07 3.8800072e-07 3.2658603e-07 -388.99841 0 602500 -388.99841 -388.99841 1.9375219e-08 1.7283633e-08 2.2663456e-08 1.8178567e-08 -388.99841 0 602522 -388.99841 -388.99841 4.6744609e-09 -1.904542e-09 6.7519082e-09 9.1760166e-09 -388.99841 0 Loop time of 1.06455 on 1 procs for 1043 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 = -388.997321189 -388.998406876 -388.998406876 Force two-norm initial, final = 0.317837 1.81369e-11 Force max component initial, final = 0.255996 1.11242e-11 Final line search alpha, max atom move = 1 1.11242e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90155 | 0.90155 | 0.90155 | 0.0 | 84.69 Neigh | 0.043951 | 0.043951 | 0.043951 | 0.0 | 4.13 Comm | 0.030051 | 0.030051 | 0.030051 | 0.0 | 2.82 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.09 Other | | 0.0878 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 95 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 : 602522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602522 -388.99652 -388.99652 -194.47017 -208.18896 -59.296018 -315.92553 -388.99652 0 602600 -388.99893 -388.99893 -1.4815647 -0.099847362 -2.8380258 -1.5068208 -388.99893 0 602700 -388.99899 -388.99899 1.1846766 0.079422113 0.77464712 2.6999607 -388.99899 0 602800 -388.99899 -388.99899 0.7266475 -0.32218419 0.77028819 1.7318385 -388.99899 0 602900 -388.99899 -388.99899 1.6725447 0.61875948 3.9065771 0.4922975 -388.99899 0 603000 -388.999 -388.999 0.29301424 0.54158296 0.17826384 0.15919592 -388.999 0 603100 -388.999 -388.999 0.053877213 0.047416395 0.043856002 0.070359242 -388.999 0 603200 -388.999 -388.999 0.12204154 0.11195582 0.34583209 -0.091663304 -388.999 0 603300 -388.999 -388.999 0.0023649708 0.0014671195 0.0028022942 0.0028254987 -388.999 0 603352 -388.999 -388.999 0.00021910043 0.0022572643 -0.0035616142 0.0019616512 -388.999 0 Loop time of 0.869397 on 1 procs for 830 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 = -388.99651737 -388.998995372 -388.998995372 Force two-norm initial, final = 0.474887 5.66624e-06 Force max component initial, final = 0.382893 4.31416e-06 Final line search alpha, max atom move = 1 4.31416e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73668 | 0.73668 | 0.73668 | 0.0 | 84.73 Neigh | 0.03286 | 0.03286 | 0.03286 | 0.0 | 3.78 Comm | 0.024961 | 0.024961 | 0.024961 | 0.0 | 2.87 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.10 Other | | 0.07387 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 603352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603352 -389.00213 -389.00213 -252.74323 -265.82674 -74.40414 -417.99882 -389.00213 0 603400 -389.00612 -389.00612 -24.121604 -55.619415 -14.075065 -2.670333 -389.00612 0 603500 -389.00655 -389.00655 16.959911 27.799408 15.800466 7.2798589 -389.00655 0 603600 -389.00659 -389.00659 1.8607056 1.3935461 2.8940669 1.2945037 -389.00659 0 603700 -389.00659 -389.00659 -0.44265492 -0.36491973 -0.43094885 -0.5320962 -389.00659 0 603800 -389.00659 -389.00659 0.019924585 0.10275008 -0.019180238 -0.023796084 -389.00659 0 603900 -389.00659 -389.00659 -0.092629462 -0.14622715 -0.036116601 -0.095544632 -389.00659 0 604000 -389.00659 -389.00659 0.035819962 0.046080662 0.035915536 0.025463687 -389.00659 0 604100 -389.00659 -389.00659 -0.0012917942 6.8575324e-05 -0.0016083224 -0.0023356356 -389.00659 0 604200 -389.00659 -389.00659 -1.1214505e-05 -1.8843256e-05 5.3968658e-05 -6.8768917e-05 -389.00659 0 604300 -389.00659 -389.00659 3.9485305e-08 6.1173857e-08 -1.4293069e-07 2.0021274e-07 -389.00659 0 604320 -389.00659 -389.00659 1.856758e-08 1.6505544e-08 1.6975888e-08 2.2221308e-08 -389.00659 0 Loop time of 1.02742 on 1 procs for 968 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002132293 -389.006589283 -389.006589283 Force two-norm initial, final = 0.621272 4.46007e-11 Force max component initial, final = 0.506375 2.69192e-11 Final line search alpha, max atom move = 1 2.69192e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83714 | 0.83714 | 0.83714 | 0.0 | 81.48 Neigh | 0.076561 | 0.076561 | 0.076561 | 0.0 | 7.45 Comm | 0.030712 | 0.030712 | 0.030712 | 0.0 | 2.99 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.09 Other | | 0.08192 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 158 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 : 604320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604320 -389.01993 -389.01993 -302.95033 -304.8755 -91.0318 -512.94368 -389.01993 0 604400 -389.02627 -389.02627 22.819367 67.298701 -21.807381 22.96678 -389.02627 0 604500 -389.02668 -389.02668 -1.0473053 -1.1255268 0.56576178 -2.582151 -389.02668 0 604600 -389.02668 -389.02668 -1.1978046 -0.048950509 -1.8958828 -1.6485805 -389.02668 0 604700 -389.02668 -389.02668 -0.024022389 -0.020958801 0.010766782 -0.061875149 -389.02668 0 604800 -389.02668 -389.02668 -0.087112447 -0.089190484 -0.23364681 0.061499955 -389.02668 0 604900 -389.02668 -389.02668 -0.013593398 -0.0066587222 -0.025163292 -0.0089581794 -389.02668 0 605000 -389.02668 -389.02668 -0.060973868 -0.033214592 -0.0026963995 -0.14701061 -389.02668 0 605100 -389.02668 -389.02668 -4.7082151e-05 0.0004381179 -8.034026e-05 -0.00049902409 -389.02668 0 605200 -389.02668 -389.02668 -4.2695158e-07 1.9689516e-06 6.947105e-06 -1.0196911e-05 -389.02668 0 605300 -389.02668 -389.02668 -6.5054649e-08 -6.3777477e-08 -9.4091016e-08 -3.7295453e-08 -389.02668 0 605337 -389.02668 -389.02668 2.4477766e-08 -7.4004936e-09 2.9558399e-08 5.1275392e-08 -389.02668 0 Loop time of 1.03698 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019925487 -389.026684721 -389.026684721 Force two-norm initial, final = 0.749057 7.23864e-11 Force max component initial, final = 0.62101 6.20783e-11 Final line search alpha, max atom move = 1 6.20783e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88073 | 0.88073 | 0.88073 | 0.0 | 84.93 Neigh | 0.040457 | 0.040457 | 0.040457 | 0.0 | 3.90 Comm | 0.029313 | 0.029313 | 0.029313 | 0.0 | 2.83 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.09 Other | | 0.08531 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 605337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605337 -389.05512 -389.05512 -337.67948 -317.91734 -106.81917 -588.30192 -389.05512 0 605400 -389.06314 -389.06314 23.476011 87.801293 31.711962 -49.085223 -389.06314 0 605500 -389.06371 -389.06371 -1.7635689 -0.51173963 -2.6580019 -2.1209653 -389.06371 0 605600 -389.06373 -389.06373 -2.1836498 -5.5707055 2.6140836 -3.5943274 -389.06373 0 605700 -389.06373 -389.06373 -0.058334839 0.52261049 -0.45485743 -0.24275757 -389.06373 0 605800 -389.06373 -389.06373 -0.0028070891 0.037345387 -0.037301043 -0.008465611 -389.06373 0 605900 -389.06373 -389.06373 -0.00070635233 -0.00097749593 -0.0011569483 1.5387257e-05 -389.06373 0 606000 -389.06373 -389.06373 -0.00015102212 -0.00017609366 -0.00016968689 -0.00010728581 -389.06373 0 Loop time of 0.688166 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055122294 -389.063728797 -389.063728797 Force two-norm initial, final = 0.841026 3.34523e-07 Force max component initial, final = 0.7117 2.12875e-07 Final line search alpha, max atom move = 1 2.12875e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57032 | 0.57032 | 0.57032 | 0.0 | 82.87 Neigh | 0.042114 | 0.042114 | 0.042114 | 0.0 | 6.12 Comm | 0.019919 | 0.019919 | 0.019919 | 0.0 | 2.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.09 Other | | 0.05505 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 97 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 : 606000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606000 -389.1095 -389.1095 -348.76292 -300.95135 -117.34095 -627.99647 -389.1095 0 606100 -389.11857 -389.11857 7.9339538 13.951046 9.1601608 0.69065499 -389.11857 0 606200 -389.11861 -389.11861 3.3896253 2.3826203 5.7630468 2.0232089 -389.11861 0 606300 -389.11861 -389.11861 0.66602829 1.4225091 0.15285958 0.42271614 -389.11861 0 606400 -389.11861 -389.11861 -0.14954848 0.33230453 0.19235926 -0.97330922 -389.11861 0 606500 -389.11861 -389.11861 0.0089071349 -0.22403046 0.019548472 0.2312034 -389.11861 0 606600 -389.11861 -389.11861 0.00043619207 -0.034535521 0.0021048883 0.033739209 -389.11861 0 606647 -389.11861 -389.11861 -0.028964223 -0.02892671 0.013135415 -0.071101375 -389.11861 0 Loop time of 0.662962 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109500287 -389.118612387 -389.118612387 Force two-norm initial, final = 0.877844 0.000144104 Force max component initial, final = 0.759074 8.59484e-05 Final line search alpha, max atom move = 1 8.59484e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5513 | 0.5513 | 0.5513 | 0.0 | 83.16 Neigh | 0.038574 | 0.038574 | 0.038574 | 0.0 | 5.82 Comm | 0.019278 | 0.019278 | 0.019278 | 0.0 | 2.91 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05309 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 606647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606647 -389.17937 -389.17937 -334.90796 -259.29276 -119.91625 -625.51485 -389.17937 0 606700 -389.18694 -389.18694 4.7875311 16.836891 4.0265674 -6.5008649 -389.18694 0 606800 -389.18751 -389.18751 1.8537189 1.7580352 1.9873845 1.8157371 -389.18751 0 606900 -389.18752 -389.18752 -0.062516343 -0.4884428 0.14100173 0.15989203 -389.18752 0 607000 -389.18752 -389.18752 0.014594138 -0.0069561582 -0.0017269305 0.052465504 -389.18752 0 607100 -389.18752 -389.18752 0.00022720281 7.1143926e-05 0.00043983238 0.00017063213 -389.18752 0 607200 -389.18752 -389.18752 6.4628335e-05 -0.00059984093 0.00051419596 0.00027952998 -389.18752 0 607269 -389.18752 -389.18752 -2.509287e-06 -1.9630312e-05 2.2072241e-05 -9.9697899e-06 -389.18752 0 Loop time of 0.641596 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179369106 -389.187517237 -389.187517237 Force two-norm initial, final = 0.855291 3.7871e-08 Force max component initial, final = 0.75544 2.66343e-08 Final line search alpha, max atom move = 1 2.66343e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52957 | 0.52957 | 0.52957 | 0.0 | 82.54 Neigh | 0.041659 | 0.041659 | 0.041659 | 0.0 | 6.49 Comm | 0.018954 | 0.018954 | 0.018954 | 0.0 | 2.95 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.09 Other | | 0.05069 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 607269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607269 -389.25671 -389.25671 -300.34134 -203.74289 -113.49235 -583.78879 -389.25671 0 607300 -389.26196 -389.26196 -82.653188 -121.91679 -171.09494 45.052169 -389.26196 0 607400 -389.26296 -389.26296 8.204621 16.705225 0.80358681 7.1050512 -389.26296 0 607500 -389.263 -389.263 -0.41465517 1.0916692 -2.0376006 -0.2980342 -389.263 0 607600 -389.263 -389.263 -0.41423238 -0.66407778 -0.27882229 -0.29979706 -389.263 0 607700 -389.263 -389.263 -0.00043896248 -0.011867589 -0.0075771682 0.01812787 -389.263 0 607800 -389.263 -389.263 6.4976504e-05 7.8610772e-05 8.8277644e-05 2.8041095e-05 -389.263 0 607900 -389.263 -389.263 -2.3206086e-06 -1.9381957e-06 -1.8329349e-06 -3.1906953e-06 -389.263 0 607970 -389.263 -389.263 -1.3775146e-08 -2.4942863e-08 1.5003941e-08 -3.1386515e-08 -389.263 0 Loop time of 0.733212 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 = -389.256707375 -389.263004245 -389.263004245 Force two-norm initial, final = 0.781766 5.28915e-11 Force max component initial, final = 0.704519 3.78834e-11 Final line search alpha, max atom move = 1 3.78834e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61199 | 0.61199 | 0.61199 | 0.0 | 83.47 Neigh | 0.039189 | 0.039189 | 0.039189 | 0.0 | 5.34 Comm | 0.021353 | 0.021353 | 0.021353 | 0.0 | 2.91 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.05984 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 607970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607970 -389.332 -389.332 -253.35712 -147.9898 -99.134762 -512.94679 -389.332 0 608000 -389.33575 -389.33575 -40.503442 -102.26168 9.9912553 -29.239898 -389.33575 0 608100 -389.33627 -389.33627 17.721763 24.379218 12.213164 16.572907 -389.33627 0 608200 -389.33628 -389.33628 0.015507709 -0.029605373 0.02879749 0.04733101 -389.33628 0 608300 -389.33628 -389.33628 5.437691e-05 8.5330362e-05 6.1113594e-05 1.6686775e-05 -389.33628 0 608400 -389.33628 -389.33628 -7.8641522e-07 -3.8949508e-07 -1.1712485e-06 -7.9850203e-07 -389.33628 0 608500 -389.33628 -389.33628 -5.2449927e-09 -1.5750285e-08 1.428709e-08 -1.4271783e-08 -389.33628 0 608524 -389.33628 -389.33628 -1.8586179e-08 -2.328343e-08 -1.8207625e-08 -1.4267483e-08 -389.33628 0 Loop time of 0.587061 on 1 procs for 554 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33200179 -389.336281299 -389.336281299 Force two-norm initial, final = 0.674335 4.06166e-11 Force max component initial, final = 0.618646 2.80641e-11 Final line search alpha, max atom move = 1 2.80641e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49342 | 0.49342 | 0.49342 | 0.0 | 84.05 Neigh | 0.027951 | 0.027951 | 0.027951 | 0.0 | 4.76 Comm | 0.016775 | 0.016775 | 0.016775 | 0.0 | 2.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.04831 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 608524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608524 -389.39671 -389.39671 -202.23121 -103.20494 -79.278389 -424.2103 -389.39671 0 608600 -389.39921 -389.39921 6.264109 -29.167597 49.012559 -1.0526357 -389.39921 0 608700 -389.39925 -389.39925 -1.0415792 -1.2778588 0.56190491 -2.4087837 -389.39925 0 608800 -389.39925 -389.39925 -0.85864669 -2.2459312 0.19739793 -0.52740685 -389.39925 0 608900 -389.39926 -389.39926 -0.32570036 -0.063239729 -0.44457286 -0.4692885 -389.39926 0 609000 -389.39926 -389.39926 -0.19783064 -0.68184366 0.25487354 -0.16652179 -389.39926 0 609100 -389.39926 -389.39926 -0.032038347 -0.083403678 0.051582205 -0.064293569 -389.39926 0 609200 -389.39926 -389.39926 -0.035466788 -0.067069301 0.039349513 -0.078680575 -389.39926 0 609300 -389.39926 -389.39926 0.014430624 0.016220568 0.013846215 0.013225089 -389.39926 0 609400 -389.39926 -389.39926 1.2126941e-07 4.3981418e-07 3.8811912e-06 -3.9571971e-06 -389.39926 0 609500 -389.39926 -389.39926 -3.1099754e-07 -6.0224619e-08 -5.7351768e-07 -2.9925031e-07 -389.39926 0 609600 -389.39926 -389.39926 1.1660562e-08 -8.5941308e-10 1.6684514e-08 1.9156585e-08 -389.39926 0 609617 -389.39926 -389.39926 -9.2027961e-09 -4.6299105e-09 -1.2633089e-08 -1.0345388e-08 -389.39926 0 Loop time of 1.07146 on 1 procs for 1093 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396709242 -389.3992556 -389.3992556 Force two-norm initial, final = 0.549374 2.09908e-11 Force max component initial, final = 0.511379 1.5223e-11 Final line search alpha, max atom move = 1 1.5223e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92019 | 0.92019 | 0.92019 | 0.0 | 85.88 Neigh | 0.032539 | 0.032539 | 0.032539 | 0.0 | 3.04 Comm | 0.029631 | 0.029631 | 0.029631 | 0.0 | 2.77 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.09 Other | | 0.08785 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 609617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609617 -389.44454 -389.44454 -151.8346 -73.954407 -56.640087 -324.90932 -389.44454 0 609700 -389.44576 -389.44576 -0.62683885 -0.99316487 -0.25059099 -0.6367607 -389.44576 0 609800 -389.4458 -389.4458 1.088658 0.73488871 -0.087541201 2.6186264 -389.4458 0 609900 -389.4458 -389.4458 1.1249504 0.30881708 1.153661 1.9123731 -389.4458 0 610000 -389.4458 -389.4458 0.53494466 1.3428539 0.0097181238 0.25226193 -389.4458 0 610100 -389.4458 -389.4458 0.52962917 0.83624324 0.99534154 -0.24269726 -389.4458 0 610200 -389.4458 -389.4458 0.4310273 0.2586873 0.39514724 0.63924737 -389.4458 0 610300 -389.4458 -389.4458 0.10891009 0.23993453 0.045977304 0.040818419 -389.4458 0 610400 -389.4458 -389.4458 -0.0014565753 -0.00055431069 0.00040165735 -0.0042170726 -389.4458 0 610449 -389.4458 -389.4458 0.0058923866 0.0056919963 0.0015258167 0.010459347 -389.4458 0 Loop time of 0.828988 on 1 procs for 832 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 = -389.444541019 -389.445804512 -389.445804512 Force two-norm initial, final = 0.416334 1.51898e-05 Force max component initial, final = 0.391534 1.26059e-05 Final line search alpha, max atom move = 1 1.26059e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70343 | 0.70343 | 0.70343 | 0.0 | 84.85 Neigh | 0.033446 | 0.033446 | 0.033446 | 0.0 | 4.03 Comm | 0.02353 | 0.02353 | 0.02353 | 0.0 | 2.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.06769 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 610449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610449 -389.47173 -389.47173 -100.9067 -52.633602 -33.685023 -216.40148 -389.47173 0 610500 -389.47213 -389.47213 -4.1917701 -8.7515258 -3.4696692 -0.35411526 -389.47213 0 610600 -389.47218 -389.47218 2.517281 3.7442916 1.5776451 2.2299062 -389.47218 0 610700 -389.47218 -389.47218 -0.190433 -0.53494866 0.25634953 -0.29269986 -389.47218 0 610800 -389.47218 -389.47218 0.16705526 0.11255043 0.18732181 0.20129354 -389.47218 0 610900 -389.47218 -389.47218 0.0006139971 -0.00091245896 0.0016602945 0.0010941558 -389.47218 0 611000 -389.47218 -389.47218 2.9632498e-05 3.2793454e-05 2.0397495e-05 3.5706544e-05 -389.47218 0 611100 -389.47218 -389.47218 4.8329775e-07 6.0879857e-07 -7.0842816e-08 9.1193748e-07 -389.47218 0 611173 -389.47218 -389.47218 -2.9860474e-09 -2.6250828e-09 -3.6051878e-09 -2.7278716e-09 -389.47218 0 Loop time of 0.746343 on 1 procs for 724 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471733744 -389.472176201 -389.472176201 Force two-norm initial, final = 0.275328 7.40476e-12 Force max component initial, final = 0.260711 4.34251e-12 Final line search alpha, max atom move = 1 4.34251e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63361 | 0.63361 | 0.63361 | 0.0 | 84.90 Neigh | 0.029021 | 0.029021 | 0.029021 | 0.0 | 3.89 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 2.83 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.06177 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 611173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611173 -389.47701 -389.47701 -50.00949 -31.662365 -13.012925 -105.35318 -389.47701 0 611200 -389.47706 -389.47706 -0.45445189 0.085954367 -0.77908621 -0.67022384 -389.47706 0 611300 -389.47707 -389.47707 0.0098521758 0.01404712 -0.0057204127 0.02122982 -389.47707 0 611400 -389.47707 -389.47707 -0.0025185518 0.0018521931 -0.011461945 0.0020540966 -389.47707 0 611500 -389.47707 -389.47707 -0.001353946 -0.0038099893 -0.001265637 0.0010137883 -389.47707 0 611600 -389.47707 -389.47707 6.9064055e-07 -4.4675126e-06 3.9504969e-06 2.5889373e-06 -389.47707 0 611700 -389.47707 -389.47707 -5.9502123e-08 -6.025948e-08 -7.158986e-08 -4.665703e-08 -389.47707 0 611795 -389.47707 -389.47707 7.6319331e-10 -5.4510295e-10 1.053979e-09 1.7807039e-09 -389.47707 0 Loop time of 0.629382 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477005171 -389.477069692 -389.477069692 Force two-norm initial, final = 0.134003 1.17881e-11 Force max component initial, final = 0.126905 2.37221e-12 Final line search alpha, max atom move = 1 2.37221e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5462 | 0.5462 | 0.5462 | 0.0 | 86.78 Neigh | 0.012028 | 0.012028 | 0.012028 | 0.0 | 1.91 Comm | 0.017246 | 0.017246 | 0.017246 | 0.0 | 2.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.10 Other | | 0.05314 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 611795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611795 -389.46159 -389.46159 1.1709497 -5.2963914 4.0409551 4.7682854 -389.46159 0 611800 -389.46165 -389.46165 -0.68463244 0.25297997 -0.41481096 -1.8920663 -389.46165 0 611900 -389.46165 -389.46165 -0.021352717 -0.012990328 -0.032899774 -0.018168049 -389.46165 0 612000 -389.46165 -389.46165 -7.1768007e-05 9.0359389e-05 -0.00014978186 -0.00015588155 -389.46165 0 612100 -389.46165 -389.46165 -1.7051328e-05 -6.0369589e-06 -1.5829091e-05 -2.9287934e-05 -389.46165 0 612200 -389.46165 -389.46165 5.026341e-07 8.4625384e-07 2.2184585e-07 4.398026e-07 -389.46165 0 612300 -389.46165 -389.46165 -6.8132983e-09 -7.5587544e-09 -8.8915116e-09 -3.9896289e-09 -389.46165 0 612348 -389.46165 -389.46165 6.6438576e-09 2.1563124e-09 3.2768559e-09 1.4498404e-08 -389.46165 0 Loop time of 0.572703 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461587621 -389.461652011 -389.461652011 Force two-norm initial, final = 0.0324937 1.94088e-11 Force max component initial, final = 0.0104225 1.74629e-11 Final line search alpha, max atom move = 1 1.74629e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5049 | 0.5049 | 0.5049 | 0.0 | 88.16 Neigh | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.38 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 2.65 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.10 Other | | 0.04973 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 612348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612348 -389.42875 -389.42875 52.237675 29.445587 17.148177 110.11926 -389.42875 0 612400 -389.4291 -389.4291 -13.854 -8.3338262 -22.656052 -10.57212 -389.4291 0 612500 -389.42911 -389.42911 -0.54237484 -0.37557839 -1.6350366 0.38349045 -389.42911 0 612600 -389.42911 -389.42911 -0.61596407 -1.3058721 -0.68516123 0.1431411 -389.42911 0 612700 -389.42911 -389.42911 -0.15840083 0.45693986 -0.43273904 -0.49940332 -389.42911 0 612800 -389.42911 -389.42911 -0.070377802 -0.086253722 0.03447859 -0.15935827 -389.42911 0 612900 -389.42911 -389.42911 -0.10503836 -0.15761663 -0.057337421 -0.10016104 -389.42911 0 613000 -389.42911 -389.42911 -0.011075166 -0.018524178 -0.0055361202 -0.0091651992 -389.42911 0 613100 -389.42911 -389.42911 -0.02518585 -0.020555865 -0.028061718 -0.026939965 -389.42911 0 613200 -389.42911 -389.42911 2.3436846e-06 -1.191714e-05 6.013131e-05 -4.1183116e-05 -389.42911 0 613300 -389.42911 -389.42911 -3.8257996e-09 3.1910017e-09 -1.5574936e-08 9.0653561e-10 -389.42911 0 613396 -389.42911 -389.42911 6.9092347e-10 1.6992381e-10 -1.7585438e-09 3.6613904e-09 -389.42911 0 Loop time of 1.05738 on 1 procs for 1048 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 = -389.428747946 -389.429111922 -389.429111922 Force two-norm initial, final = 0.151715 7.50404e-12 Force max component initial, final = 0.132637 4.40989e-12 Final line search alpha, max atom move = 1 4.40989e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9175 | 0.9175 | 0.9175 | 0.0 | 86.77 Neigh | 0.020532 | 0.020532 | 0.020532 | 0.0 | 1.94 Comm | 0.028846 | 0.028846 | 0.028846 | 0.0 | 2.73 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.10 Other | | 0.08929 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 613396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613396 -389.38329 -389.38329 98.908493 67.201044 25.728225 203.79621 -389.38329 0 613400 -389.38351 -389.38351 -48.36245 -140.71118 -215.17773 210.80157 -389.38351 0 613500 -389.38414 -389.38414 5.5618202 6.1634367 6.6034558 3.9185681 -389.38414 0 613600 -389.38415 -389.38415 -0.14251932 0.10959589 -0.49592098 -0.041232872 -389.38415 0 613700 -389.38415 -389.38415 -0.76655809 -0.75865206 -0.9205497 -0.62047251 -389.38415 0 613800 -389.38415 -389.38415 -0.0028885821 -0.0082728715 0.0015034359 -0.0018963106 -389.38415 0 613900 -389.38415 -389.38415 -0.025923855 -0.028689635 -0.023437955 -0.025643974 -389.38415 0 614000 -389.38415 -389.38415 -0.0029627881 -0.0028365247 -0.0043470423 -0.0017047973 -389.38415 0 614100 -389.38415 -389.38415 -9.3950196e-08 1.1557527e-05 -2.3881278e-06 -9.4512503e-06 -389.38415 0 614200 -389.38415 -389.38415 1.4656719e-08 1.8037653e-07 -1.3970287e-07 3.2964975e-09 -389.38415 0 614300 -389.38415 -389.38415 -6.3477115e-09 3.9148691e-08 4.0517317e-08 -9.8709142e-08 -389.38415 0 614371 -389.38415 -389.38415 -1.855207e-09 -1.5184846e-09 1.1556175e-09 -5.2027538e-09 -389.38415 0 Loop time of 0.972813 on 1 procs for 975 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 = -389.383293182 -389.384152157 -389.384152157 Force two-norm initial, final = 0.274108 9.02339e-12 Force max component initial, final = 0.245492 6.26672e-12 Final line search alpha, max atom move = 1 6.26672e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83668 | 0.83668 | 0.83668 | 0.0 | 86.01 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 2.83 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 2.78 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.08045 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 614371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614371 -389.33097 -389.33097 138.46808 103.76133 30.159075 281.48385 -389.33097 0 614400 -389.33221 -389.33221 99.920463 69.642333 134.71719 95.401871 -389.33221 0 614500 -389.3324 -389.3324 0.043348149 -0.28869681 0.45398577 -0.035244514 -389.3324 0 614600 -389.3324 -389.3324 0.54756826 0.66831468 0.81184678 0.16254332 -389.3324 0 614700 -389.3324 -389.3324 0.37572035 0.74313427 0.40748455 -0.023457765 -389.3324 0 614800 -389.3324 -389.3324 -0.016955749 -0.020227282 -0.017494392 -0.013145574 -389.3324 0 614900 -389.3324 -389.3324 -0.00011446836 2.4371187e-05 -9.0380335e-05 -0.00027739592 -389.3324 0 615000 -389.3324 -389.3324 -2.2128974e-05 -2.5630377e-05 -1.9708213e-06 -3.8785723e-05 -389.3324 0 615100 -389.3324 -389.3324 -1.2407315e-05 -1.3108843e-05 -1.3723865e-05 -1.0389237e-05 -389.3324 0 615200 -389.3324 -389.3324 1.9522345e-09 1.3946917e-08 -8.5186951e-09 4.2848163e-10 -389.3324 0 615263 -389.3324 -389.3324 1.5053282e-09 1.9473065e-09 1.8090185e-09 7.5965947e-10 -389.3324 0 Loop time of 0.870845 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330974973 -389.332399654 -389.332399654 Force two-norm initial, final = 0.377569 3.62411e-12 Force max component initial, final = 0.339133 2.34664e-12 Final line search alpha, max atom move = 1 2.34664e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74311 | 0.74311 | 0.74311 | 0.0 | 85.33 Neigh | 0.030915 | 0.030915 | 0.030915 | 0.0 | 3.55 Comm | 0.024536 | 0.024536 | 0.024536 | 0.0 | 2.82 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07125 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 67 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 : 615263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615263 -389.27777 -389.27777 168.69089 135.36234 31.300018 339.41033 -389.27777 0 615300 -389.27951 -389.27951 38.449211 72.554482 5.8016254 36.991526 -389.27951 0 615400 -389.27968 -389.27968 5.3790511 7.6662191 5.9122037 2.5587305 -389.27968 0 615500 -389.27969 -389.27969 -0.60738255 3.922785 0.68974772 -6.4346804 -389.27969 0 615600 -389.27969 -389.27969 0.014916967 0.020628814 0.044930763 -0.020808676 -389.27969 0 615700 -389.27969 -389.27969 0.00021931211 -6.4176294e-05 0.00022278627 0.00049932636 -389.27969 0 615800 -389.27969 -389.27969 4.616787e-05 3.2273216e-05 5.6227093e-05 5.0003301e-05 -389.27969 0 615900 -389.27969 -389.27969 4.6530927e-08 -5.7583269e-07 7.1029059e-07 5.1348797e-09 -389.27969 0 616000 -389.27969 -389.27969 -1.9812291e-09 -1.9970545e-09 -2.2201784e-09 -1.7264543e-09 -389.27969 0 616011 -389.27969 -389.27969 4.5895675e-09 7.828194e-09 3.1753505e-09 2.765158e-09 -389.27969 0 Loop time of 0.815033 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277767437 -389.279688879 -389.279688879 Force two-norm initial, final = 0.455851 1.2675e-11 Force max component initial, final = 0.409025 9.43615e-12 Final line search alpha, max atom move = 1 9.43615e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67499 | 0.67499 | 0.67499 | 0.0 | 82.82 Neigh | 0.047647 | 0.047647 | 0.047647 | 0.0 | 5.85 Comm | 0.02404 | 0.02404 | 0.02404 | 0.0 | 2.95 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.06745 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 616011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616011 -389.22906 -389.22906 186.85333 157.54084 30.054225 372.96493 -389.22906 0 616100 -389.23123 -389.23123 9.082742 35.629646 -38.582671 30.201251 -389.23123 0 616200 -389.23126 -389.23126 0.18429571 0.35883176 0.24003451 -0.045979142 -389.23126 0 616300 -389.23126 -389.23126 0.48301565 0.65022671 1.0365052 -0.23768498 -389.23126 0 616400 -389.23126 -389.23126 -0.38015075 -0.45220777 -0.23238943 -0.45585504 -389.23126 0 616425 -389.23126 -389.23126 0.12785661 0.11468028 0.13697388 0.13191569 -389.23126 0 Loop time of 0.448868 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229061921 -389.2312598 -389.2312598 Force two-norm initial, final = 0.501886 0.000272896 Force max component initial, final = 0.449605 0.00016522 Final line search alpha, max atom move = 1 0.00016522 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36502 | 0.36502 | 0.36502 | 0.0 | 81.32 Neigh | 0.033939 | 0.033939 | 0.033939 | 0.0 | 7.56 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 3.00 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.09 Other | | 0.03597 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 616425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616425 -389.1889 -389.1889 190.58447 165.66847 27.692799 378.39214 -389.1889 0 616500 -389.19098 -389.19098 -1.9891754 0.93586426 -5.3961746 -1.507216 -389.19098 0 616600 -389.19103 -389.19103 0.02689237 1.4248395 -2.2123219 0.86815955 -389.19103 0 616700 -389.19103 -389.19103 0.033809782 -0.00024568911 0.053558422 0.048116613 -389.19103 0 616800 -389.19103 -389.19103 -8.7230491e-06 0.00022329201 0.00026303861 -0.00051249977 -389.19103 0 616868 -389.19103 -389.19103 -3.8987472e-06 3.2505955e-05 3.3226294e-05 -7.7428491e-05 -389.19103 0 Loop time of 0.466822 on 1 procs for 443 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 = -389.188900561 -389.191032467 -389.191032467 Force two-norm initial, final = 0.509485 1.0932e-07 Force max component initial, final = 0.456316 9.33625e-08 Final line search alpha, max atom move = 1 9.33625e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38167 | 0.38167 | 0.38167 | 0.0 | 81.76 Neigh | 0.033677 | 0.033677 | 0.033677 | 0.0 | 7.21 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 2.99 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.03701 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 616868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616868 -389.15947 -389.15947 177.61017 154.99049 24.707515 353.13251 -389.15947 0 616900 -389.16088 -389.16088 -9.329316 -9.8033102 -8.8157197 -9.3689181 -389.16088 0 617000 -389.16117 -389.16117 4.1657683 15.774767 -11.713154 8.4356917 -389.16117 0 617100 -389.16118 -389.16118 -0.17820612 -0.11559004 -0.1963072 -0.22272113 -389.16118 0 617200 -389.16118 -389.16118 0.064047454 0.019781193 0.40798633 -0.23562516 -389.16118 0 617300 -389.16118 -389.16118 0.00068778679 0.00066006786 0.00075082951 0.000652463 -389.16118 0 617400 -389.16118 -389.16118 -2.378944e-07 -1.3128667e-07 -4.6961635e-07 -1.1278018e-07 -389.16118 0 617500 -389.16118 -389.16118 8.8599964e-08 -3.3129881e-08 1.2626778e-07 1.7266199e-07 -389.16118 0 617564 -389.16118 -389.16118 1.8048544e-09 1.5939661e-09 1.9974088e-09 1.8231882e-09 -389.16118 0 Loop time of 0.714518 on 1 procs for 696 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 = -389.15947053 -389.161176511 -389.161176511 Force two-norm initial, final = 0.473652 6.19296e-12 Force max component initial, final = 0.426022 2.41116e-12 Final line search alpha, max atom move = 1 2.41116e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60322 | 0.60322 | 0.60322 | 0.0 | 84.42 Neigh | 0.031219 | 0.031219 | 0.031219 | 0.0 | 4.37 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 2.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.10 Other | | 0.05872 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 617564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617564 -389.14112 -389.14112 148.02844 123.37473 21.833904 298.8767 -389.14112 0 617600 -389.14198 -389.14198 -44.548092 -50.579831 0.79461889 -83.859065 -389.14198 0 617700 -389.14217 -389.14217 -0.25747048 -0.18763669 -0.19961367 -0.38516107 -389.14217 0 617800 -389.14217 -389.14217 0.13502021 0.16703279 0.14767176 0.090356084 -389.14217 0 617900 -389.14217 -389.14217 0.044293482 0.050336332 0.055595052 0.026949061 -389.14217 0 618000 -389.14217 -389.14217 -1.7990384e-06 2.6750938e-05 1.2364311e-05 -4.4512364e-05 -389.14217 0 618100 -389.14217 -389.14217 1.2004071e-07 1.0911944e-07 1.2741764e-07 1.2358505e-07 -389.14217 0 618148 -389.14217 -389.14217 4.5547719e-09 -8.7045107e-09 1.6394987e-08 5.9738398e-09 -389.14217 0 Loop time of 0.580765 on 1 procs for 584 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 = -389.141118531 -389.142173918 -389.142173918 Force two-norm initial, final = 0.395591 2.44348e-11 Force max component initial, final = 0.360701 1.97963e-11 Final line search alpha, max atom move = 1 1.97963e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48804 | 0.48804 | 0.48804 | 0.0 | 84.03 Neigh | 0.028754 | 0.028754 | 0.028754 | 0.0 | 4.95 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 2.90 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.10 Other | | 0.04645 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 618148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618148 -389.13299 -389.13299 106.39839 74.541679 19.531957 225.12152 -389.13299 0 618200 -389.13341 -389.13341 -23.218261 -37.430509 0.46299846 -32.687273 -389.13341 0 618300 -389.13345 -389.13345 3.0577914 2.8658509 8.0572652 -1.7497417 -389.13345 0 618400 -389.13345 -389.13345 1.6547217 -0.1481492 2.3642082 2.748106 -389.13345 0 618500 -389.13345 -389.13345 0.1708613 1.0415898 -0.60852416 0.079518296 -389.13345 0 618600 -389.13345 -389.13345 0.061394691 0.054218657 0.036319487 0.09364593 -389.13345 0 618700 -389.13345 -389.13345 0.21117707 0.12804727 0.45538399 0.050099942 -389.13345 0 618800 -389.13345 -389.13345 0.25579818 0.12730269 0.26722593 0.37286592 -389.13345 0 618900 -389.13345 -389.13345 -0.0084982042 -0.010905891 0.085974665 -0.10056339 -389.13345 0 619000 -389.13345 -389.13345 5.1085913e-06 1.0333847e-05 -6.0762164e-05 6.5754091e-05 -389.13345 0 619050 -389.13345 -389.13345 3.2467495e-05 7.9829483e-05 -0.00021856387 0.00023613687 -389.13345 0 Loop time of 0.932332 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132994209 -389.133447176 -389.133447176 Force two-norm initial, final = 0.289095 4.01943e-07 Force max component initial, final = 0.271773 2.85049e-07 Final line search alpha, max atom move = 1 2.85049e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79763 | 0.79763 | 0.79763 | 0.0 | 85.55 Neigh | 0.026835 | 0.026835 | 0.026835 | 0.0 | 2.88 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 2.83 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.10 Other | | 0.08039 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 619050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619050 -389.13404 -389.13404 58.46423 16.091121 18.378194 140.92338 -389.13404 0 619100 -389.13414 -389.13414 0.36108717 -0.76627596 -0.048705279 1.8982427 -389.13414 0 619200 -389.13416 -389.13416 -0.10561166 -0.59536178 -0.07685212 0.35537892 -389.13416 0 619300 -389.13416 -389.13416 -0.34752503 -0.52809919 -0.073480383 -0.44099552 -389.13416 0 619400 -389.13416 -389.13416 -0.1760072 -0.17007251 -0.15070668 -0.20724242 -389.13416 0 619500 -389.13416 -389.13416 0.00096097652 0.0010468109 0.0010387101 0.00079740861 -389.13416 0 619600 -389.13416 -389.13416 -6.3192811e-06 5.7012861e-06 -2.8055621e-05 3.3964917e-06 -389.13416 0 619700 -389.13416 -389.13416 7.1605845e-09 -1.4913345e-08 8.2515052e-08 -4.6119953e-08 -389.13416 0 619800 -389.13416 -389.13416 -7.2570201e-09 -1.7754774e-09 -8.227019e-09 -1.1768564e-08 -389.13416 0 619900 -389.13416 -389.13416 -6.4286389e-09 -4.1550989e-09 -1.023207e-08 -4.8987481e-09 -389.13416 0 619903 -389.13416 -389.13416 4.974251e-09 2.3060018e-09 1.2556252e-08 6.0499092e-11 -389.13416 0 Loop time of 0.837852 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 = -389.134044448 -389.134155605 -389.134155605 Force two-norm initial, final = 0.17361 1.65355e-11 Force max component initial, final = 0.170163 1.51637e-11 Final line search alpha, max atom move = 1 1.51637e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72461 | 0.72461 | 0.72461 | 0.0 | 86.48 Neigh | 0.018618 | 0.018618 | 0.018618 | 0.0 | 2.22 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 2.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.10 Other | | 0.0705 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 619903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619903 -389.14357 -389.14357 10.593247 -41.683013 19.460326 54.002427 -389.14357 0 620000 -389.14368 -389.14368 0.28159998 0.17917223 0.43454652 0.2310812 -389.14368 0 620100 -389.14368 -389.14368 0.001006616 0.00082789318 0.0014205948 0.00077136007 -389.14368 0 620200 -389.14368 -389.14368 1.2680261e-05 6.0348693e-05 -7.5652475e-06 -1.4742662e-05 -389.14368 0 620300 -389.14368 -389.14368 3.6159656e-08 3.3866197e-06 -2.4665614e-07 -3.0314846e-06 -389.14368 0 620356 -389.14368 -389.14368 -6.0843954e-08 -5.3913123e-08 -9.5357027e-08 -3.3261713e-08 -389.14368 0 Loop time of 0.456999 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 = -389.143567859 -389.143675198 -389.143675198 Force two-norm initial, final = 0.0931963 1.43977e-10 Force max component initial, final = 0.0652138 1.15149e-10 Final line search alpha, max atom move = 1 1.15149e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3991 | 0.3991 | 0.3991 | 0.0 | 87.33 Neigh | 0.0046897 | 0.0046897 | 0.0046897 | 0.0 | 1.03 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 2.75 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.10 Other | | 0.04013 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 620356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620356 -389.16122 -389.16122 -33.507924 -92.421154 21.550609 -29.653227 -389.16122 0 620400 -389.1616 -389.1616 11.712405 13.389725 13.229398 8.5180908 -389.1616 0 620500 -389.16161 -389.16161 -0.085471555 -0.070037424 -0.072091658 -0.11428558 -389.16161 0 620600 -389.16161 -389.16161 0.00018096481 -0.006852986 0.0040366942 0.0033591861 -389.16161 0 620700 -389.16161 -389.16161 4.3901263e-06 1.0748582e-05 1.8188002e-06 6.0299669e-07 -389.16161 0 620800 -389.16161 -389.16161 5.2662127e-09 -7.9245476e-08 6.3974479e-08 3.1069635e-08 -389.16161 0 620900 -389.16161 -389.16161 2.4914095e-08 3.7356172e-08 4.3197623e-08 -5.8115086e-09 -389.16161 0 620950 -389.16161 -389.16161 -1.4365974e-09 -1.1950413e-09 -1.6011559e-09 -1.5135951e-09 -389.16161 0 Loop time of 0.607103 on 1 procs for 594 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 = -389.161222716 -389.161605159 -389.161605159 Force two-norm initial, final = 0.134542 4.32042e-12 Force max component initial, final = 0.111608 1.93317e-12 Final line search alpha, max atom move = 1 1.93317e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53274 | 0.53274 | 0.53274 | 0.0 | 87.75 Neigh | 0.0039222 | 0.0039222 | 0.0039222 | 0.0 | 0.65 Comm | 0.016497 | 0.016497 | 0.016497 | 0.0 | 2.72 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.05319 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 620950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620950 -389.18667 -389.18667 -71.340869 -131.87896 23.019466 -105.16312 -389.18667 0 621000 -389.18743 -389.18743 -13.875544 -50.097602 -4.0437376 12.514708 -389.18743 0 621100 -389.18745 -389.18745 0.64285621 2.456161 0.19060242 -0.71819475 -389.18745 0 621200 -389.18745 -389.18745 1.1838709 1.1739559 0.60760651 1.7700503 -389.18745 0 621300 -389.18746 -389.18746 0.45773349 -0.33530982 1.1474884 0.56102185 -389.18746 0 621400 -389.18746 -389.18746 -0.18623445 -0.22775584 -0.10855672 -0.22239078 -389.18746 0 621500 -389.18746 -389.18746 -0.00083646363 -0.0067194329 0.0011571404 0.0030529016 -389.18746 0 621600 -389.18746 -389.18746 -0.00074060665 -0.0012604611 0.0010062192 -0.0019675781 -389.18746 0 621700 -389.18746 -389.18746 5.211132e-05 0.00030051954 0.00040643677 -0.00055062235 -389.18746 0 621721 -389.18746 -389.18746 5.1297411e-05 2.6859413e-05 8.1151111e-05 4.5881709e-05 -389.18746 0 Loop time of 0.781302 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186665343 -389.187456694 -389.187456694 Force two-norm initial, final = 0.220877 1.27714e-07 Force max component initial, final = 0.15924 9.79561e-08 Final line search alpha, max atom move = 1 9.79561e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68158 | 0.68158 | 0.68158 | 0.0 | 87.24 Neigh | 0.0075104 | 0.0075104 | 0.0075104 | 0.0 | 0.96 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 2.75 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.06984 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621721 -389.21902 -389.21902 -100.25102 -156.35297 22.973004 -167.37311 -389.21902 0 621800 -389.22015 -389.22015 2.5367073 -2.5357052 1.5357991 8.6100281 -389.22015 0 621900 -389.22017 -389.22017 1.5579249 2.3587388 0.33422954 1.9808064 -389.22017 0 622000 -389.22017 -389.22017 2.268664 3.4276294 2.6594274 0.71893519 -389.22017 0 622100 -389.22018 -389.22018 -0.65588254 -0.36575661 -1.1737772 -0.42811383 -389.22018 0 622200 -389.22018 -389.22018 -0.13118543 0.16685275 -0.28972949 -0.27067954 -389.22018 0 622300 -389.22018 -389.22018 -0.011730998 -0.017739432 -0.016653791 -0.0007997724 -389.22018 0 622400 -389.22018 -389.22018 -0.02980233 -0.054299986 -0.013962238 -0.021144765 -389.22018 0 622500 -389.22018 -389.22018 -0.00015839234 -0.00017925619 -0.00023907035 -5.6850491e-05 -389.22018 0 622600 -389.22018 -389.22018 -3.4265228e-08 9.117893e-08 1.8151503e-07 -3.7548964e-07 -389.22018 0 622672 -389.22018 -389.22018 1.318092e-08 1.9810958e-09 2.3514953e-08 1.4046712e-08 -389.22018 0 Loop time of 0.924706 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21902329 -389.22018389 -389.22018389 Force two-norm initial, final = 0.293533 3.68979e-11 Force max component initial, final = 0.202063 2.83773e-11 Final line search alpha, max atom move = 1 2.83773e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80065 | 0.80065 | 0.80065 | 0.0 | 86.58 Neigh | 0.018749 | 0.018749 | 0.018749 | 0.0 | 2.03 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 2.77 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.11 Other | | 0.07853 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 622672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622672 -389.25644 -389.25644 -117.00265 -162.27476 21.399939 -210.13314 -389.25644 0 622700 -389.25768 -389.25768 0.49606485 -22.152524 11.795089 11.845629 -389.25768 0 622800 -389.25778 -389.25778 -1.2378811 -0.65082268 -2.9273624 -0.13545829 -389.25778 0 622900 -389.25778 -389.25778 -2.8523694 -1.4285303 -3.0643732 -4.0642045 -389.25778 0 623000 -389.25778 -389.25778 -0.60463795 -1.4653926 -0.18525631 -0.16326494 -389.25778 0 623100 -389.25779 -389.25779 0.29157272 -0.79104151 1.0932922 0.57246747 -389.25779 0 623200 -389.25779 -389.25779 0.020401778 0.021801978 0.018571446 0.02083191 -389.25779 0 623300 -389.25779 -389.25779 0.0022960296 0.0025006345 0.0019770379 0.0024104164 -389.25779 0 623400 -389.25779 -389.25779 6.178355e-05 0.00054197042 0.00041831123 -0.00077493099 -389.25779 0 623500 -389.25779 -389.25779 -6.1173798e-09 -5.1867404e-08 -3.9076722e-08 7.2591986e-08 -389.25779 0 623600 -389.25779 -389.25779 -4.7560538e-09 -4.0494057e-09 -4.2685212e-09 -5.9502344e-09 -389.25779 0 623624 -389.25779 -389.25779 4.7461226e-09 6.0019947e-09 4.7294732e-09 3.5069e-09 -389.25779 0 Loop time of 0.958523 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256443638 -389.257786527 -389.257786527 Force two-norm initial, final = 0.336706 1.14663e-11 Force max component initial, final = 0.253628 7.24378e-12 Final line search alpha, max atom move = 1 7.24378e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82719 | 0.82719 | 0.82719 | 0.0 | 86.30 Neigh | 0.021354 | 0.021354 | 0.021354 | 0.0 | 2.23 Comm | 0.026776 | 0.026776 | 0.026776 | 0.0 | 2.79 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.10 Other | | 0.08205 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 623624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623624 -389.29587 -389.29587 -120.83255 -150.54346 19.066051 -231.02025 -389.29587 0 623700 -389.29714 -389.29714 6.0511726 1.2428275 8.2485218 8.6621685 -389.29714 0 623800 -389.29716 -389.29716 0.054002934 -0.042867973 0.10589913 0.098977648 -389.29716 0 623900 -389.29716 -389.29716 0.0043215356 0.0026669468 0.024454098 -0.014156439 -389.29716 0 624000 -389.29716 -389.29716 -9.9768441e-06 -1.1181774e-05 8.8159216e-07 -1.9630351e-05 -389.29716 0 624100 -389.29716 -389.29716 -3.6533091e-08 -5.0000269e-08 -3.3577856e-08 -2.6021148e-08 -389.29716 0 624200 -389.29716 -389.29716 2.9204667e-09 5.9554934e-09 2.1539476e-08 -1.8733569e-08 -389.29716 0 624229 -389.29716 -389.29716 -3.6408946e-09 -4.8459457e-09 -3.2594413e-09 -2.8172967e-09 -389.29716 0 Loop time of 0.631315 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 = -389.295873939 -389.297156461 -389.297156461 Force two-norm initial, final = 0.347253 8.33781e-12 Force max component initial, final = 0.278769 5.8469e-12 Final line search alpha, max atom move = 1 5.8469e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54088 | 0.54088 | 0.54088 | 0.0 | 85.68 Neigh | 0.016714 | 0.016714 | 0.016714 | 0.0 | 2.65 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 2.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.10 Other | | 0.05457 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 624229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624229 -389.33321 -389.33321 -112.12652 -125.21365 17.750003 -228.91591 -389.33321 0 624300 -389.33419 -389.33419 0.22435293 0.07999279 0.17607217 0.41699383 -389.33419 0 624400 -389.33422 -389.33422 0.084965843 0.11090679 0.13218212 0.011808614 -389.33422 0 624500 -389.33422 -389.33422 0.012188031 0.0018107466 0.0072381368 0.027515209 -389.33422 0 624600 -389.33422 -389.33422 0.00090790522 0.00070222927 0.00084834018 0.0011731462 -389.33422 0 624700 -389.33422 -389.33422 -1.0227868e-06 -1.0566483e-06 -1.0918406e-06 -9.1987145e-07 -389.33422 0 624800 -389.33422 -389.33422 -1.2215964e-08 2.8327044e-08 -6.4063632e-08 -9.1130288e-10 -389.33422 0 624900 -389.33422 -389.33422 -3.1319739e-09 -1.6944332e-09 -1.4845047e-08 7.1435582e-09 -389.33422 0 624939 -389.33422 -389.33422 -8.5686169e-10 -1.1399086e-09 -3.6394348e-10 -1.066733e-09 -389.33422 0 Loop time of 0.713977 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333205958 -389.334219124 -389.334219124 Force two-norm initial, final = 0.326565 3.41921e-12 Force max component initial, final = 0.276163 1.375e-12 Final line search alpha, max atom move = 1 1.375e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6125 | 0.6125 | 0.6125 | 0.0 | 85.79 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 2.64 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 2.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.06153 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 624939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624939 -389.36373 -389.36373 -93.001183 -92.937412 18.737075 -204.80321 -389.36373 0 625000 -389.36433 -389.36433 -4.5041009 -6.0896011 -3.1117722 -4.3109294 -389.36433 0 625100 -389.36436 -389.36436 -1.5415263 -0.77371956 -1.3822725 -2.4685867 -389.36436 0 625200 -389.36436 -389.36436 -1.1717658 -1.1691239 -2.3794611 0.033287723 -389.36436 0 625300 -389.36436 -389.36436 -1.5215721 -1.2833915 -1.0021403 -2.2791845 -389.36436 0 625400 -389.36436 -389.36436 0.0062690964 0.083096961 -0.067601163 0.0033114912 -389.36436 0 625500 -389.36436 -389.36436 0.0016935671 0.0021451357 0.0015151074 0.0014204584 -389.36436 0 625600 -389.36436 -389.36436 -5.9686199e-05 1.7739574e-05 -0.00013515276 -6.1645408e-05 -389.36436 0 625700 -389.36436 -389.36436 4.2784618e-08 -4.8712164e-06 1.7339435e-05 -1.2339865e-05 -389.36436 0 625800 -389.36436 -389.36436 1.4551464e-08 -1.3036271e-08 3.0660088e-08 2.6030576e-08 -389.36436 0 625827 -389.36436 -389.36436 -2.0886557e-08 3.0329013e-09 -3.767856e-08 -2.8014012e-08 -389.36436 0 Loop time of 0.840717 on 1 procs for 888 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 = -389.363728522 -389.364364847 -389.364364847 Force two-norm initial, final = 0.279577 5.73422e-11 Force max component initial, final = 0.24702 4.54325e-11 Final line search alpha, max atom move = 1 4.54325e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72434 | 0.72434 | 0.72434 | 0.0 | 86.16 Neigh | 0.021767 | 0.021767 | 0.021767 | 0.0 | 2.59 Comm | 0.023458 | 0.023458 | 0.023458 | 0.0 | 2.79 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.07014 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 625827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625827 -389.3828 -389.3828 -67.144004 -61.910258 22.397727 -161.91948 -389.3828 0 625900 -389.38307 -389.38307 1.5411358 2.6895649 2.6695362 -0.73569363 -389.38307 0 626000 -389.38308 -389.38308 -0.083121197 0.045132396 -0.15319533 -0.14130066 -389.38308 0 626100 -389.38308 -389.38308 -0.0080462883 -0.011652088 -0.0084716226 -0.0040151544 -389.38308 0 626200 -389.38308 -389.38308 8.2213827e-06 -0.00017638476 6.6811285e-05 0.00013423762 -389.38308 0 626300 -389.38308 -389.38308 1.1209125e-07 3.7286284e-07 6.3055742e-07 -6.6714651e-07 -389.38308 0 626398 -389.38308 -389.38308 -3.6240927e-09 -6.1196169e-09 -8.5163918e-10 -3.9010221e-09 -389.38308 0 Loop time of 0.558474 on 1 procs for 571 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 = -389.382798906 -389.38307929 -389.38307929 Force two-norm initial, final = 0.214016 1.05463e-11 Force max component initial, final = 0.195263 7.37901e-12 Final line search alpha, max atom move = 1 7.37901e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48183 | 0.48183 | 0.48183 | 0.0 | 86.28 Neigh | 0.012487 | 0.012487 | 0.012487 | 0.0 | 2.24 Comm | 0.015717 | 0.015717 | 0.015717 | 0.0 | 2.81 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.13 Other | | 0.04759 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 626398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626398 -389.38653 -389.38653 -36.463375 -36.530646 30.395775 -103.25525 -389.38653 0 626400 -389.38654 -389.38654 -6.4804681 -7.4966664 -6.7083778 -5.23636 -389.38654 0 626500 -389.3866 -389.3866 0.036052484 -0.20106491 0.11063584 0.19858652 -389.3866 0 626600 -389.3866 -389.3866 0.18580604 0.30195499 0.19484864 0.060614479 -389.3866 0 626700 -389.3866 -389.3866 0.00065814044 0.00085223689 -0.00039408479 0.0015162692 -389.3866 0 626800 -389.3866 -389.3866 7.3037435e-07 -0.00041662045 -0.00053882802 0.0009576396 -389.3866 0 626900 -389.3866 -389.3866 1.2565783e-07 1.6502076e-07 2.7772667e-07 -6.5773934e-08 -389.3866 0 626947 -389.3866 -389.3866 1.297899e-08 7.7250942e-09 1.7976366e-08 1.3235511e-08 -389.3866 0 Loop time of 0.539066 on 1 procs for 549 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 = -389.386534232 -389.386597577 -389.386597577 Force two-norm initial, final = 0.13755 2.97641e-11 Force max component initial, final = 0.124503 2.16724e-11 Final line search alpha, max atom move = 1 2.16724e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47009 | 0.47009 | 0.47009 | 0.0 | 87.20 Neigh | 0.0064678 | 0.0064678 | 0.0064678 | 0.0 | 1.20 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 2.76 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.10 Other | | 0.047 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 626947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626947 -389.37251 -389.37251 -0.72055333 -14.967117 42.815931 -30.010474 -389.37251 0 627000 -389.3726 -389.3726 0.012717755 0.43353441 0.41654829 -0.81192944 -389.3726 0 627100 -389.3726 -389.3726 0.075682441 0.1972764 0.022476603 0.0072943175 -389.3726 0 627200 -389.3726 -389.3726 0.0038064423 0.0043399671 0.0037744445 0.0033049151 -389.3726 0 627300 -389.3726 -389.3726 4.892676e-07 1.481188e-07 -5.5532058e-05 5.6851742e-05 -389.3726 0 627400 -389.3726 -389.3726 4.3811029e-08 4.9033521e-08 3.5277923e-08 4.7121643e-08 -389.3726 0 627500 -389.3726 -389.3726 1.7819602e-09 5.485493e-09 5.6482077e-09 -5.7878201e-09 -389.3726 0 627511 -389.3726 -389.3726 1.122247e-08 1.0564188e-08 1.1874419e-08 1.1228803e-08 -389.3726 0 Loop time of 0.531377 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372507608 -389.372597095 -389.372597095 Force two-norm initial, final = 0.0746604 2.36185e-11 Force max component initial, final = 0.0516233 1.4316e-11 Final line search alpha, max atom move = 1 1.4316e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46924 | 0.46924 | 0.46924 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 2.74 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04692 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 627511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627511 -389.34021 -389.34021 42.055244 9.1355439 58.136711 58.893477 -389.34021 0 627600 -389.34067 -389.34067 -0.070068559 -2.770169 1.6845342 0.87542908 -389.34067 0 627700 -389.34067 -389.34067 0.027914991 0.010044585 0.040165034 0.033535353 -389.34067 0 627768 -389.34067 -389.34067 -0.0010265354 -0.019713684 0.034265462 -0.017631384 -389.34067 0 Loop time of 0.268945 on 1 procs for 257 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 = -389.340207473 -389.340669404 -389.340669404 Force two-norm initial, final = 0.12422 5.27124e-05 Force max component initial, final = 0.0710086 4.13146e-05 Final line search alpha, max atom move = 1 4.13146e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22571 | 0.22571 | 0.22571 | 0.0 | 83.92 Neigh | 0.012135 | 0.012135 | 0.012135 | 0.0 | 4.51 Comm | 0.0079219 | 0.0079219 | 0.0079219 | 0.0 | 2.95 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.10 Other | | 0.02287 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 627768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627768 -389.29136 -389.29136 92.83176 44.946194 74.266604 159.28248 -389.29136 0 627800 -389.29255 -389.29255 19.216894 26.487569 29.288243 1.8748693 -389.29255 0 627900 -389.29264 -389.29264 2.3509669 6.2355657 -0.87742378 1.6947587 -389.29264 0 628000 -389.29264 -389.29264 0.86981823 0.60448888 1.78514 0.21982582 -389.29264 0 628100 -389.29264 -389.29264 0.221407 -0.028100542 0.49241382 0.19990773 -389.29264 0 628200 -389.29264 -389.29264 0.037598548 0.035591844 0.040806876 0.036396925 -389.29264 0 628300 -389.29264 -389.29264 0.00010955087 9.3135355e-05 0.00011942992 0.00011608735 -389.29264 0 628400 -389.29264 -389.29264 -1.6165241e-07 2.733532e-06 -1.2759191e-06 -1.9425701e-06 -389.29264 0 628500 -389.29264 -389.29264 5.8468826e-08 1.0187692e-07 1.1320177e-07 -3.9672214e-08 -389.29264 0 628520 -389.29264 -389.29264 -1.8450072e-09 -3.1509223e-10 -4.2711333e-09 -9.4879611e-10 -389.29264 0 Loop time of 0.757961 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 = -389.291360924 -389.292637813 -389.292637813 Force two-norm initial, final = 0.245526 2.51558e-11 Force max component initial, final = 0.192067 5.15083e-12 Final line search alpha, max atom move = 1 5.15083e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63851 | 0.63851 | 0.63851 | 0.0 | 84.24 Neigh | 0.032779 | 0.032779 | 0.032779 | 0.0 | 4.32 Comm | 0.022042 | 0.022042 | 0.022042 | 0.0 | 2.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.06371 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 628520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628520 -389.23028 -389.23028 147.766 91.114369 88.531046 263.65257 -389.23028 0 628600 -389.2328 -389.2328 1.1427347 12.015618 -8.2980329 -0.28938132 -389.2328 0 628700 -389.23284 -389.23284 0.48728921 2.0904219 0.1970104 -0.82556469 -389.23284 0 628800 -389.23284 -389.23284 0.38253077 0.31500879 0.29505343 0.5375301 -389.23284 0 628900 -389.23284 -389.23284 -0.16283341 -0.086096685 -0.2918089 -0.11059463 -389.23284 0 629000 -389.23284 -389.23284 0.023298561 0.043207887 -0.0025900657 0.029277863 -389.23284 0 629100 -389.23284 -389.23284 0.020702184 0.076870916 -0.012839834 -0.0019245299 -389.23284 0 629200 -389.23284 -389.23284 0.013117609 0.039635295 -0.037919279 0.037636813 -389.23284 0 629300 -389.23284 -389.23284 0.0015841769 0.0015279439 0.00035480183 0.002869785 -389.23284 0 629400 -389.23284 -389.23284 2.4340117e-07 3.1451495e-07 2.9327532e-07 1.2241324e-07 -389.23284 0 629500 -389.23284 -389.23284 -5.5657261e-08 -5.0792675e-08 -5.8126353e-08 -5.8052755e-08 -389.23284 0 629522 -389.23284 -389.23284 6.4645903e-09 6.1826943e-09 7.5260344e-09 5.6850422e-09 -389.23284 0 Loop time of 0.986871 on 1 procs for 1002 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230277363 -389.232844398 -389.232844398 Force two-norm initial, final = 0.382465 1.43092e-11 Force max component initial, final = 0.317982 9.07923e-12 Final line search alpha, max atom move = 1 9.07923e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83627 | 0.83627 | 0.83627 | 0.0 | 84.74 Neigh | 0.038961 | 0.038961 | 0.038961 | 0.0 | 3.95 Comm | 0.02844 | 0.02844 | 0.02844 | 0.0 | 2.88 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.10 Other | | 0.08203 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 629522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629522 -389.16365 -389.16365 201.81596 143.92403 98.414173 363.10966 -389.16365 0 629600 -389.16776 -389.16776 -65.549813 -81.237072 -59.238652 -56.173714 -389.16776 0 629700 -389.16789 -389.16789 -1.1452482 -1.3367178 -0.93998588 -1.1590409 -389.16789 0 629800 -389.1679 -389.1679 -0.91449167 -0.80049181 -1.0722621 -0.87072109 -389.1679 0 629900 -389.1679 -389.1679 -0.049713929 -0.064168539 -0.070646752 -0.014326498 -389.1679 0 630000 -389.1679 -389.1679 -0.031715295 -0.082236127 -0.022615145 0.0097053871 -389.1679 0 630033 -389.1679 -389.1679 0.051647334 0.12289265 0.036561141 -0.0045117857 -389.1679 0 Loop time of 0.55369 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163649436 -389.167896006 -389.167896006 Force two-norm initial, final = 0.517142 0.00015686 Force max component initial, final = 0.438076 0.000148345 Final line search alpha, max atom move = 1 0.000148345 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44424 | 0.44424 | 0.44424 | 0.0 | 80.23 Neigh | 0.046656 | 0.046656 | 0.046656 | 0.0 | 8.43 Comm | 0.017216 | 0.017216 | 0.017216 | 0.0 | 3.11 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04495 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 630033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630033 -389.09969 -389.09969 249.59529 199.38993 101.73793 447.65801 -389.09969 0 630100 -389.10545 -389.10545 85.632047 10.899378 181.97127 64.025489 -389.10545 0 630200 -389.10572 -389.10572 4.2441675 7.1821979 -1.7709344 7.3212392 -389.10572 0 630300 -389.10573 -389.10573 2.5420932 2.8243978 -0.46498016 5.2668619 -389.10573 0 630400 -389.10573 -389.10573 -0.41127021 -0.44740394 -0.1795294 -0.60687728 -389.10573 0 630500 -389.10573 -389.10573 -0.37108428 -0.20775156 -0.45572526 -0.44977602 -389.10573 0 630600 -389.10573 -389.10573 -0.25702394 -0.59061356 -0.060912917 -0.11954533 -389.10573 0 630700 -389.10573 -389.10573 -0.30516986 -0.33080835 -0.31875051 -0.26595071 -389.10573 0 630800 -389.10573 -389.10573 -0.0081703416 -0.022934986 -0.0032980742 0.0017220357 -389.10573 0 630900 -389.10573 -389.10573 0.00086090274 0.0010218735 0.00065778704 0.00090304764 -389.10573 0 631000 -389.10573 -389.10573 1.6515685e-06 4.6983493e-06 4.0161083e-07 -1.452547e-07 -389.10573 0 631100 -389.10573 -389.10573 -2.1027791e-06 -2.1728268e-06 -2.1394659e-06 -1.9960447e-06 -389.10573 0 631200 -389.10573 -389.10573 8.8165316e-09 -1.0924228e-09 2.3667824e-08 3.8741932e-09 -389.10573 0 631232 -389.10573 -389.10573 1.5390864e-08 1.8144666e-08 1.9373994e-08 8.6539318e-09 -389.10573 0 Loop time of 1.21553 on 1 procs for 1199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099691862 -389.105732883 -389.105732883 Force two-norm initial, final = 0.635296 3.39304e-11 Force max component initial, final = 0.540334 2.34e-11 Final line search alpha, max atom move = 1 2.34e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 85.25 Neigh | 0.041598 | 0.041598 | 0.041598 | 0.0 | 3.42 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 2.85 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.10 Other | | 0.1016 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 631232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631232 -389.08119 -389.08119 160.901 54.451306 125.01555 303.23614 -389.08119 0 631300 -389.08282 -389.08282 -9.4369643 -2.4850187 -17.100744 -8.7251301 -389.08282 0 631400 -389.08288 -389.08288 0.18658529 0.3010811 -0.36014306 0.61881784 -389.08288 0 631500 -389.08288 -389.08288 -0.1001167 -0.058815267 -0.087341546 -0.15419328 -389.08288 0 631600 -389.08288 -389.08288 -0.011964142 -0.011842806 -0.010963483 -0.013086137 -389.08288 0 631700 -389.08288 -389.08288 -0.0008327756 0.00065909813 -0.0031324622 -2.4962722e-05 -389.08288 0 631800 -389.08288 -389.08288 -0.0026942967 -0.0023595955 -0.0036300367 -0.0020932579 -389.08288 0 631900 -389.08288 -389.08288 -1.4028431e-05 1.0345151e-05 -6.2743454e-05 1.0313009e-05 -389.08288 0 632000 -389.08288 -389.08288 1.8609553e-07 8.7976759e-07 8.9986628e-07 -1.2213473e-06 -389.08288 0 632077 -389.08288 -389.08288 -8.6399762e-09 -1.0443862e-08 -1.0231452e-08 -5.2446148e-09 -389.08288 0 Loop time of 0.868387 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081186671 -389.082880477 -389.082880477 Force two-norm initial, final = 0.4107 2.23478e-11 Force max component initial, final = 0.36624 1.26201e-11 Final line search alpha, max atom move = 1 1.26201e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74215 | 0.74215 | 0.74215 | 0.0 | 85.46 Neigh | 0.026779 | 0.026779 | 0.026779 | 0.0 | 3.08 Comm | 0.024446 | 0.024446 | 0.024446 | 0.0 | 2.82 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.07401 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 632077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632077 -389.02722 -389.02722 308.60174 273.78498 112.1862 539.83404 -389.02722 0 632100 -389.03422 -389.03422 32.189747 -57.372376 19.304097 134.63752 -389.03422 0 632200 -389.03571 -389.03571 3.1008162 2.8059353 3.0584075 3.4381057 -389.03571 0 632300 -389.03571 -389.03571 -0.34253957 -1.249363 -0.13656374 0.35830804 -389.03571 0 632400 -389.03572 -389.03572 0.050096263 0.11503763 -0.25264728 0.28789844 -389.03572 0 632500 -389.03572 -389.03572 -0.0055228016 -0.0042577018 -0.0028621511 -0.0094485519 -389.03572 0 632600 -389.03572 -389.03572 -0.00045202097 -0.00036126298 -0.00072461693 -0.00027018299 -389.03572 0 632700 -389.03572 -389.03572 -6.3865911e-08 -1.5019698e-06 1.9848921e-07 1.1118829e-06 -389.03572 0 632800 -389.03572 -389.03572 2.8800282e-10 -1.8262154e-09 -4.6432138e-10 3.1545452e-09 -389.03572 0 632855 -389.03572 -389.03572 3.8972928e-09 2.3383314e-09 1.9359889e-09 7.417558e-09 -389.03572 0 Loop time of 0.794962 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027219952 -389.035716226 -389.035716226 Force two-norm initial, final = 0.773681 1.0644e-11 Force max component initial, final = 0.652242 8.96181e-12 Final line search alpha, max atom move = 1 8.96181e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67347 | 0.67347 | 0.67347 | 0.0 | 84.72 Neigh | 0.031577 | 0.031577 | 0.031577 | 0.0 | 3.97 Comm | 0.022895 | 0.022895 | 0.022895 | 0.0 | 2.88 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.06604 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 632855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632855 -388.99742 -388.99742 320.44565 311.9355 97.831205 551.57023 -388.99742 0 632900 -389.00522 -389.00522 -78.983336 -130.34984 25.966547 -132.56672 -389.00522 0 633000 -389.00581 -389.00581 3.5907575 -2.933593 1.5557267 12.150139 -389.00581 0 633100 -389.00584 -389.00584 -0.18912109 -3.5733927 -1.4035605 4.4095899 -389.00584 0 633200 -389.00584 -389.00584 -0.25789889 -0.8215291 0.39816521 -0.35033277 -389.00584 0 633300 -389.00584 -389.00584 1.2777468 1.7039392 1.0464683 1.0828329 -389.00584 0 633400 -389.00584 -389.00584 -0.0015676643 0.0097463849 -0.0069144693 -0.0075349086 -389.00584 0 633500 -389.00584 -389.00584 0.0010485119 0.00083617342 0.0010562665 0.0012530958 -389.00584 0 633600 -389.00584 -389.00584 1.9234192e-05 1.7100248e-05 2.1837334e-05 1.8764993e-05 -389.00584 0 633700 -389.00584 -389.00584 -2.3182532e-08 4.222405e-09 -1.8657128e-07 1.1280128e-07 -389.00584 0 633721 -389.00584 -389.00584 6.9096311e-11 -6.306506e-10 -2.0434655e-10 1.0422861e-09 -389.00584 0 Loop time of 0.943966 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997417465 -389.005841842 -389.005841842 Force two-norm initial, final = 0.800723 5.60459e-12 Force max component initial, final = 0.666963 1.2723e-12 Final line search alpha, max atom move = 1 1.2723e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76477 | 0.76477 | 0.76477 | 0.0 | 81.02 Neigh | 0.072636 | 0.072636 | 0.072636 | 0.0 | 7.69 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 3.06 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.07658 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 152 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 : 633721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633721 -388.98573 -388.98573 305.58217 322.4934 77.61655 516.63655 -388.98573 0 633800 -388.99244 -388.99244 -7.8074846 -4.1301553 -26.311332 7.0190333 -388.99244 0 633900 -388.99256 -388.99256 2.2569375 2.8041287 1.6084256 2.3582583 -388.99256 0 634000 -388.99256 -388.99256 1.8913311 1.3493123 1.482716 2.8419649 -388.99256 0 634100 -388.99257 -388.99257 0.42509312 2.3159773 -1.0141983 -0.026499643 -388.99257 0 634200 -388.99257 -388.99257 1.1486791 0.0069542385 0.60633985 2.8327432 -388.99257 0 634300 -388.99257 -388.99257 0.5865204 0.86894643 1.1720442 -0.28142946 -388.99257 0 634400 -388.99257 -388.99257 0.49334744 0.9242517 0.12204126 0.43374937 -388.99257 0 634500 -388.99257 -388.99257 -0.1383225 -0.095965923 -0.1288801 -0.19012148 -388.99257 0 634584 -388.99257 -388.99257 -0.00014209063 -0.0043334663 0.00063482403 0.0032723703 -388.99257 0 Loop time of 0.910171 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985727386 -388.992571277 -388.992571277 Force two-norm initial, final = 0.762953 7.46996e-06 Force max component initial, final = 0.625247 5.24746e-06 Final line search alpha, max atom move = 1 5.24746e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76704 | 0.76704 | 0.76704 | 0.0 | 84.27 Neigh | 0.038338 | 0.038338 | 0.038338 | 0.0 | 4.21 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 2.89 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.07739 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 634584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634584 -388.98694 -388.98694 265.58628 300.86309 55.119619 440.77614 -388.98694 0 634600 -388.99026 -388.99026 -52.523866 -60.040492 -46.305326 -51.225779 -388.99026 0 634700 -388.99144 -388.99144 -9.7203996 -25.095078 4.5610282 -8.6271494 -388.99144 0 634800 -388.99146 -388.99146 1.1487588 0.2346075 1.1895387 2.0221303 -388.99146 0 634900 -388.99146 -388.99146 -0.069735872 -0.14130029 -0.10116735 0.033260019 -388.99146 0 635000 -388.99146 -388.99146 -0.00010751679 0.0074953887 -0.0087988923 0.00098095322 -388.99146 0 635100 -388.99146 -388.99146 0.00019521074 0.00096850597 0.0022041344 -0.0025870081 -388.99146 0 635200 -388.99146 -388.99146 5.0706914e-07 -1.7549201e-05 1.4914241e-05 4.1561672e-06 -388.99146 0 635300 -388.99146 -388.99146 4.3181524e-09 1.078064e-07 -3.2849843e-07 2.3364649e-07 -388.99146 0 635400 -388.99146 -388.99146 1.0690571e-10 -2.5168237e-09 1.3770742e-09 1.4604666e-09 -388.99146 0 635416 -388.99146 -388.99146 1.1325149e-09 5.994499e-09 -5.6115314e-09 3.014577e-09 -388.99146 0 Loop time of 0.877698 on 1 procs for 832 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 = -388.986940911 -388.991464919 -388.991464919 Force two-norm initial, final = 0.664264 1.13751e-11 Force max component initial, final = 0.53385 7.26329e-12 Final line search alpha, max atom move = 1 7.26329e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72614 | 0.72614 | 0.72614 | 0.0 | 82.73 Neigh | 0.052148 | 0.052148 | 0.052148 | 0.0 | 5.94 Comm | 0.025853 | 0.025853 | 0.025853 | 0.0 | 2.95 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.07256 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 635416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635416 -388.99436 -388.99436 206.89851 250.67499 33.067126 336.95341 -388.99436 0 635500 -388.99669 -388.99669 -10.650459 -20.361241 -17.531599 5.9414629 -388.99669 0 635600 -388.99677 -388.99677 1.1614941 1.0577861 1.4959214 0.9307749 -388.99677 0 635700 -388.99677 -388.99677 -0.022983704 0.061829259 -0.095521151 -0.035259219 -388.99677 0 635800 -388.99677 -388.99677 -0.0002525863 -0.006384048 -0.010603854 0.016230144 -388.99677 0 635900 -388.99677 -388.99677 -6.9968598e-06 -1.6844484e-05 1.3494137e-05 -1.7640232e-05 -388.99677 0 636000 -388.99677 -388.99677 8.1473851e-08 3.830606e-07 -9.2682621e-07 7.8818716e-07 -388.99677 0 636100 -388.99677 -388.99677 -2.9362296e-08 -2.8913051e-08 -2.7305612e-08 -3.1868224e-08 -388.99677 0 636200 -388.99677 -388.99677 -1.3306689e-08 -5.8295184e-09 -1.2186891e-08 -2.1903658e-08 -388.99677 0 636217 -388.99677 -388.99677 7.2891231e-09 1.6040361e-08 1.1238526e-08 -5.4115172e-09 -388.99677 0 Loop time of 0.813165 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994361815 -388.996769718 -388.996769718 Force two-norm initial, final = 0.520224 2.47453e-11 Force max component initial, final = 0.408359 1.94446e-11 Final line search alpha, max atom move = 1 1.94446e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.678 | 0.678 | 0.678 | 0.0 | 83.38 Neigh | 0.043881 | 0.043881 | 0.043881 | 0.0 | 5.40 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 2.92 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.09 Other | | 0.06661 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 636217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636217 -389.00249 -389.00249 139.04864 181.72211 12.969508 222.45429 -389.00249 0 636300 -389.00345 -389.00345 -18.29593 -36.065271 -0.86318931 -17.959329 -389.00345 0 636400 -389.00346 -389.00346 -1.5797987 -0.92965579 -2.5568306 -1.2529097 -389.00346 0 636500 -389.00346 -389.00346 -0.95461311 -0.17115691 -1.7591256 -0.93355679 -389.00346 0 636600 -389.00346 -389.00346 0.28240989 0.39291757 1.0715985 -0.61728645 -389.00346 0 636700 -389.00346 -389.00346 -0.0063583721 -0.037587328 0.067865813 -0.049353601 -389.00346 0 636761 -389.00346 -389.00346 0.0053401088 0.0083836033 0.0013916987 0.0062450245 -389.00346 0 Loop time of 0.56808 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 = -389.002490777 -389.003460611 -389.003460611 Force two-norm initial, final = 0.354281 1.617e-05 Force max component initial, final = 0.269716 1.01662e-05 Final line search alpha, max atom move = 1 1.01662e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47702 | 0.47702 | 0.47702 | 0.0 | 83.97 Neigh | 0.026515 | 0.026515 | 0.026515 | 0.0 | 4.67 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 2.90 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.04741 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 636761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636761 -389.00793 -389.00793 67.547592 101.92732 -5.229067 105.94453 -389.00793 0 636800 -389.00812 -389.00812 -4.290582 -6.307673 -5.3965426 -1.1675304 -389.00812 0 636900 -389.00813 -389.00813 3.4094379 4.5807337 3.5897759 2.0578041 -389.00813 0 637000 -389.00813 -389.00813 0.82162509 0.0040706402 0.34359098 2.1172137 -389.00813 0 637100 -389.00813 -389.00813 0.75475427 0.84732938 1.4029646 0.013968865 -389.00813 0 637200 -389.00813 -389.00813 0.10876583 0.14028294 0.1755649 0.010449662 -389.00813 0 637300 -389.00813 -389.00813 0.1182344 0.074576094 0.11402827 0.16609883 -389.00813 0 637400 -389.00813 -389.00813 0.029848603 0.038420196 0.016779836 0.034345779 -389.00813 0 637450 -389.00813 -389.00813 0.038155715 0.034457749 0.025611763 0.054397632 -389.00813 0 Loop time of 0.669519 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 = -389.007930973 -389.008134687 -389.008134687 Force two-norm initial, final = 0.180647 8.52204e-05 Force max component initial, final = 0.128489 6.59739e-05 Final line search alpha, max atom move = 1 6.59739e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58148 | 0.58148 | 0.58148 | 0.0 | 86.85 Neigh | 0.012382 | 0.012382 | 0.012382 | 0.0 | 1.85 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 2.75 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05647 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 637450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637450 -389.00908 -389.00908 -3.8295054 18.357496 -21.659442 -8.1865707 -389.00908 0 637500 -389.00909 -389.00909 -0.20799459 -0.2559739 -0.24663516 -0.12137472 -389.00909 0 637600 -389.00909 -389.00909 -0.026002858 -0.089781424 -0.034024112 0.045796963 -389.00909 0 637700 -389.00909 -389.00909 -0.036708704 -0.025601361 -0.042423842 -0.042100911 -389.00909 0 637800 -389.00909 -389.00909 -0.015932427 -0.0039755215 -0.02023579 -0.023585968 -389.00909 0 637900 -389.00909 -389.00909 -0.0003259931 3.4087073e-05 -0.00060539566 -0.00040667072 -389.00909 0 638000 -389.00909 -389.00909 -7.1033127e-08 -1.9369512e-07 -5.782079e-08 3.8416531e-08 -389.00909 0 638100 -389.00909 -389.00909 -1.0204919e-08 -1.23841e-08 -1.0579443e-08 -7.6512151e-09 -389.00909 0 638111 -389.00909 -389.00909 -8.9129419e-09 -9.5429543e-09 -9.9047476e-09 -7.2911237e-09 -389.00909 0 Loop time of 0.627959 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00908352 -389.009087829 -389.009087829 Force two-norm initial, final = 0.0361423 1.89222e-11 Force max component initial, final = 0.026272 1.20143e-11 Final line search alpha, max atom move = 1 1.20143e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55713 | 0.55713 | 0.55713 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 2.65 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.05339 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638111 -389.00597 -389.00597 -73.089005 -64.441474 -37.465003 -117.36054 -389.00597 0 638200 -389.00627 -389.00627 3.931995 0.099616721 7.6219972 4.0743712 -389.00627 0 638300 -389.00627 -389.00627 -0.85786622 -0.92692045 -1.2175038 -0.42917443 -389.00627 0 638400 -389.00627 -389.00627 0.1660375 0.020325051 -0.17185156 0.64963901 -389.00627 0 638500 -389.00627 -389.00627 -0.12131944 -0.059841581 -0.24925998 -0.054856761 -389.00627 0 638551 -389.00627 -389.00627 -0.0029078585 -0.058154379 0.020512631 0.028918173 -389.00627 0 Loop time of 0.464474 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005973626 -389.006274559 -389.006274559 Force two-norm initial, final = 0.172517 8.29628e-05 Force max component initial, final = 0.142352 7.05289e-05 Final line search alpha, max atom move = 1 7.05289e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39809 | 0.39809 | 0.39809 | 0.0 | 85.71 Neigh | 0.012424 | 0.012424 | 0.012424 | 0.0 | 2.67 Comm | 0.01305 | 0.01305 | 0.01305 | 0.0 | 2.81 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.10 Other | | 0.04039 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 638551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638551 -389.0002 -389.0002 -140.15397 -143.447 -53.314688 -223.70022 -389.0002 0 638600 -389.00121 -389.00121 9.9372772 3.3324801 2.9876638 23.491688 -389.00121 0 638700 -389.0013 -389.0013 -8.1769439 -7.1987123 -10.721838 -6.6102818 -389.0013 0 638800 -389.00131 -389.00131 0.39141211 0.19520281 0.37437522 0.6046583 -389.00131 0 638900 -389.00131 -389.00131 0.11009772 0.13029533 -0.077489738 0.27748758 -389.00131 0 639000 -389.00131 -389.00131 -0.0067562423 -0.01062828 -0.074538169 0.064897722 -389.00131 0 639094 -389.00131 -389.00131 -0.0022009034 -0.0017131768 -0.001073638 -0.0038158955 -389.00131 0 Loop time of 0.567145 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000196025 -389.00130555 -389.00130555 Force two-norm initial, final = 0.335696 1.22052e-05 Force max component initial, final = 0.271295 4.62773e-06 Final line search alpha, max atom move = 1 4.62773e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46041 | 0.46041 | 0.46041 | 0.0 | 81.18 Neigh | 0.044957 | 0.044957 | 0.044957 | 0.0 | 7.93 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 2.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.08 Other | | 0.04422 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 639094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639094 -388.99501 -388.99501 -204.3704 -214.20321 -69.700905 -329.20709 -388.99501 0 639100 -388.99635 -388.99635 -131.95896 -93.273785 -173.26512 -129.33797 -388.99635 0 639200 -388.99752 -388.99752 -30.63935 -41.139213 -26.688684 -24.090154 -388.99752 0 639300 -388.99753 -388.99753 0.74810965 0.54683558 1.4277518 0.2697416 -388.99753 0 639400 -388.99754 -388.99754 -0.67092904 0.91622104 -1.7449776 -1.1840306 -388.99754 0 639500 -388.99754 -388.99754 -0.019911895 0.0036241751 -0.03659756 -0.0267623 -388.99754 0 639600 -388.99754 -388.99754 -0.13114751 -0.13506395 -0.27041969 0.01204113 -388.99754 0 639700 -388.99754 -388.99754 -0.00081772531 -0.00097938017 0.00012331406 -0.0015971098 -388.99754 0 639800 -388.99754 -388.99754 0.00098021102 0.00097696597 0.0010171814 0.00094648568 -388.99754 0 639900 -388.99754 -388.99754 9.8647051e-06 7.6454736e-06 7.9352086e-06 1.4013433e-05 -388.99754 0 640000 -388.99754 -388.99754 2.0153878e-08 -3.0851389e-08 6.1305098e-08 3.0007925e-08 -388.99754 0 640085 -388.99754 -388.99754 -1.301742e-08 -7.4390992e-09 -2.5654444e-08 -5.9587168e-09 -388.99754 0 Loop time of 1.02426 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995013709 -388.997537512 -388.997537512 Force two-norm initial, final = 0.493983 3.38233e-11 Force max component initial, final = 0.399133 3.10862e-11 Final line search alpha, max atom move = 1 3.10862e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86622 | 0.86622 | 0.86622 | 0.0 | 84.57 Neigh | 0.041104 | 0.041104 | 0.041104 | 0.0 | 4.01 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 2.87 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.08638 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 81 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 : 640085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640085 -388.99543 -388.99543 -265.1479 -273.40398 -87.604241 -434.43548 -388.99543 0 640100 -388.99878 -388.99878 14.637152 299.29349 -61.013426 -194.36861 -388.99878 0 640200 -389.00001 -389.00001 -3.8649079 5.1346168 -14.83178 -1.8975603 -389.00001 0 640300 -389.00004 -389.00004 -2.4490528 -5.9986403 -2.9295626 1.5810445 -389.00004 0 640400 -389.00006 -389.00006 -0.10115303 0.84683401 -0.51978134 -0.63051177 -389.00006 0 640500 -389.00006 -389.00006 0.11580207 0.16342663 0.12357508 0.060404497 -389.00006 0 640600 -389.00006 -389.00006 -0.051270878 -0.053014645 -0.058979259 -0.041818731 -389.00006 0 640700 -389.00006 -389.00006 0.0029755483 0.0028474917 0.0025291487 0.0035500045 -389.00006 0 640800 -389.00006 -389.00006 2.6586159e-05 0.00041728285 -0.00055823035 0.00022070598 -389.00006 0 640900 -389.00006 -389.00006 1.7232794e-07 1.3166571e-07 1.7084369e-07 2.1447441e-07 -389.00006 0 641000 -389.00006 -389.00006 -3.6757173e-09 -4.0920729e-09 -3.7225183e-09 -3.2125608e-09 -389.00006 0 641012 -389.00006 -389.00006 -4.3241863e-09 -5.5626045e-09 -2.680498e-09 -4.7294565e-09 -389.00006 0 Loop time of 1.01969 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 = -388.99542761 -389.00006398 -389.00006398 Force two-norm initial, final = 0.645137 1.25754e-11 Force max component initial, final = 0.526472 6.73778e-12 Final line search alpha, max atom move = 1 6.73778e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83402 | 0.83402 | 0.83402 | 0.0 | 81.79 Neigh | 0.070363 | 0.070363 | 0.070363 | 0.0 | 6.90 Comm | 0.030495 | 0.030495 | 0.030495 | 0.0 | 2.99 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.09 Other | | 0.08367 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 147 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 : 641012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641012 -389.0079 -389.0079 -319.57333 -315.53821 -107.3053 -535.87647 -389.0079 0 641100 -389.01503 -389.01503 -7.8290099 -3.3286399 -15.465504 -4.6928856 -389.01503 0 641200 -389.01519 -389.01519 0.37980321 5.9877029 -1.569488 -3.2788053 -389.01519 0 641300 -389.01519 -389.01519 0.28165376 -0.083391898 0.45022332 0.47812984 -389.01519 0 641400 -389.01519 -389.01519 0.004704061 -0.0029851067 0.011430484 0.0056668052 -389.01519 0 641500 -389.01519 -389.01519 -0.0013630139 -0.0083278193 0.00071817514 0.0035206024 -389.01519 0 641569 -389.01519 -389.01519 -0.00054565931 -0.00056795984 -0.00051094828 -0.00055806982 -389.01519 0 Loop time of 0.597793 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 = -389.007903956 -389.015190317 -389.015190317 Force two-norm initial, final = 0.782388 1.20403e-06 Force max component initial, final = 0.648993 6.87396e-07 Final line search alpha, max atom move = 1 6.87396e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47824 | 0.47824 | 0.47824 | 0.0 | 80.00 Neigh | 0.053833 | 0.053833 | 0.053833 | 0.0 | 9.01 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 3.04 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.10 Other | | 0.04684 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 641569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641569 -389.03897 -389.03897 -359.38526 -332.32772 -125.91965 -619.90841 -389.03897 0 641600 -389.04674 -389.04674 40.397149 15.004334 57.355215 48.831898 -389.04674 0 641700 -389.04856 -389.04856 8.9015857 -16.633363 9.1402435 34.197877 -389.04856 0 641800 -389.04861 -389.04861 -0.094853156 0.22138486 -0.18897819 -0.31696614 -389.04861 0 641900 -389.04861 -389.04861 -0.03767729 0.14813213 -0.77309426 0.51193026 -389.04861 0 642000 -389.04861 -389.04861 0.0036597045 0.019199328 0.019854299 -0.028074514 -389.04861 0 642100 -389.04861 -389.04861 0.016502012 0.018011845 0.014828985 0.016665205 -389.04861 0 642200 -389.04861 -389.04861 -0.0001345065 -0.00014075765 -0.00012257557 -0.00014018627 -389.04861 0 642300 -389.04861 -389.04861 3.4009877e-07 -1.7211735e-05 1.5426076e-05 2.8059555e-06 -389.04861 0 642358 -389.04861 -389.04861 -3.8390857e-09 -1.754288e-08 1.2324635e-08 -6.2990126e-09 -389.04861 0 Loop time of 0.850708 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038974068 -389.048611924 -389.048611924 Force two-norm initial, final = 0.886744 3.5035e-11 Force max component initial, final = 0.750158 2.12117e-11 Final line search alpha, max atom move = 1 2.12117e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69227 | 0.69227 | 0.69227 | 0.0 | 81.38 Neigh | 0.063797 | 0.063797 | 0.063797 | 0.0 | 7.50 Comm | 0.025945 | 0.025945 | 0.025945 | 0.0 | 3.05 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.06774 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 138 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 : 642358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642358 -389.09188 -389.09188 -374.91912 -318.01213 -138.56829 -668.17695 -389.09188 0 642400 -389.1011 -389.1011 -301.70994 -463.77974 -92.130291 -349.21978 -389.1011 0 642500 -389.10238 -389.10238 -31.916815 -56.355748 -5.4529708 -33.941725 -389.10238 0 642600 -389.1024 -389.1024 0.20141334 0.25615309 0.050588403 0.29749853 -389.1024 0 642700 -389.1024 -389.1024 -0.34636548 -0.1691641 -0.40269897 -0.46723337 -389.1024 0 642800 -389.1024 -389.1024 0.02104283 0.019472933 0.024257492 0.019398065 -389.1024 0 642900 -389.1024 -389.1024 -0.0037583588 -0.0031935274 -0.0038047981 -0.004276751 -389.1024 0 642932 -389.1024 -389.1024 0.0078692621 0.0073369559 0.010880555 0.0053902752 -389.1024 0 Loop time of 0.629463 on 1 procs for 574 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091879273 -389.102399734 -389.102399734 Force two-norm initial, final = 0.93529 1.72067e-05 Force max component initial, final = 0.807825 1.31409e-05 Final line search alpha, max atom move = 1 1.31409e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49911 | 0.49911 | 0.49911 | 0.0 | 79.29 Neigh | 0.060904 | 0.060904 | 0.060904 | 0.0 | 9.68 Comm | 0.019426 | 0.019426 | 0.019426 | 0.0 | 3.09 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.09 Other | | 0.04936 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 124 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 : 642932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642932 -389.16363 -389.16363 -362.50182 -275.45628 -141.57045 -670.47872 -389.16363 0 643000 -389.17271 -389.17271 -68.429041 -22.199684 -112.45391 -70.633525 -389.17271 0 643100 -389.17318 -389.17318 -3.6996392 -1.9186302 -4.2059937 -4.9742937 -389.17318 0 643200 -389.17318 -389.17318 -2.1164208 -0.66446251 -2.0874404 -3.5973595 -389.17318 0 643300 -389.17319 -389.17319 -0.29469428 -5.1833194 3.185659 1.1135776 -389.17319 0 643400 -389.1732 -389.1732 -0.30261928 -0.25057063 -0.37717293 -0.28011427 -389.1732 0 643500 -389.1732 -389.1732 -0.039930925 -0.022231968 -0.0042726146 -0.093288193 -389.1732 0 643600 -389.1732 -389.1732 -0.13901137 -0.04193579 -0.18591445 -0.18918386 -389.1732 0 643671 -389.1732 -389.1732 -0.13353709 -0.15211901 -0.092734928 -0.15575732 -389.1732 0 Loop time of 0.782518 on 1 procs for 739 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163625076 -389.173195332 -389.173195332 Force two-norm initial, final = 0.918295 0.000286634 Force max component initial, final = 0.80986 0.000188161 Final line search alpha, max atom move = 1 0.000188161 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65367 | 0.65367 | 0.65367 | 0.0 | 83.53 Neigh | 0.041916 | 0.041916 | 0.041916 | 0.0 | 5.36 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 2.91 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.06338 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 643671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643671 -389.24575 -389.24575 -326.7254 -217.01049 -133.87732 -629.28837 -389.24575 0 643700 -389.25191 -389.25191 -6.070587 -13.155803 14.924638 -19.980597 -389.25191 0 643800 -389.25321 -389.25321 -0.99346858 5.6343888 -4.9978739 -3.6169206 -389.25321 0 643900 -389.25322 -389.25322 -2.7933634 1.1516156 -1.7270791 -7.8046266 -389.25322 0 644000 -389.25322 -389.25322 0.060580205 0.092790121 0.062077389 0.026873106 -389.25322 0 644100 -389.25322 -389.25322 -0.080781202 -0.10210073 -0.086272738 -0.053970137 -389.25322 0 644200 -389.25322 -389.25322 0.0002650689 0.00026333301 -0.0034171732 0.0039490469 -389.25322 0 644300 -389.25322 -389.25322 1.8596463e-08 8.720313e-07 6.0728006e-07 -1.423522e-06 -389.25322 0 644400 -389.25322 -389.25322 5.5045681e-09 9.2181335e-09 -2.7966618e-09 1.0092233e-08 -389.25322 0 644467 -389.25322 -389.25322 -2.3310377e-09 -5.7199057e-09 4.7467894e-10 -1.7478865e-09 -389.25322 0 Loop time of 0.855285 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245750557 -389.253217976 -389.253217976 Force two-norm initial, final = 0.844378 1.10186e-11 Force max component initial, final = 0.759478 6.89775e-12 Final line search alpha, max atom move = 1 6.89775e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71399 | 0.71399 | 0.71399 | 0.0 | 83.48 Neigh | 0.044893 | 0.044893 | 0.044893 | 0.0 | 5.25 Comm | 0.024811 | 0.024811 | 0.024811 | 0.0 | 2.90 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.09 Other | | 0.07061 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 97 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 : 644467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644467 -389.3278 -389.3278 -276.92349 -158.23622 -116.92879 -555.60547 -389.3278 0 644500 -389.33219 -389.33219 -11.650532 -12.785035 6.6832013 -28.849762 -389.33219 0 644600 -389.33291 -389.33291 1.5648692 1.4166536 1.5112223 1.7667317 -389.33291 0 644700 -389.33292 -389.33292 0.69612269 0.17622735 0.20256968 1.709571 -389.33292 0 644800 -389.33292 -389.33292 0.33093501 0.44255741 0.091874938 0.45837268 -389.33292 0 644900 -389.33292 -389.33292 -0.099466155 -0.021919841 -0.14887252 -0.12760611 -389.33292 0 645000 -389.33293 -389.33293 -0.069053344 -0.010628571 -0.14442122 -0.05211024 -389.33293 0 645100 -389.33293 -389.33293 -0.18182394 -0.11553183 -0.25694995 -0.17299003 -389.33293 0 645200 -389.33293 -389.33293 0.00090441616 -0.036767226 0.0081676922 0.031312783 -389.33293 0 645300 -389.33293 -389.33293 -0.00094204052 -0.00089855992 -0.00089477809 -0.0010327835 -389.33293 0 645400 -389.33293 -389.33293 0.00037553301 0.00036709365 0.00043031896 0.00032918641 -389.33293 0 645500 -389.33293 -389.33293 -1.5092192e-06 -1.9950098e-05 -4.8655022e-06 2.0287942e-05 -389.33293 0 645600 -389.33293 -389.33293 -3.2334869e-08 1.2259141e-07 -1.6273218e-07 -5.6863839e-08 -389.33293 0 645632 -389.33293 -389.33293 3.0315729e-09 -6.4974844e-10 1.4649527e-08 -4.9050597e-09 -389.33293 0 Loop time of 1.17962 on 1 procs for 1165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327800128 -389.332925042 -389.332925042 Force two-norm initial, final = 0.732335 2.83668e-11 Force max component initial, final = 0.670096 1.76584e-11 Final line search alpha, max atom move = 1 1.76584e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 85.88 Neigh | 0.034336 | 0.034336 | 0.034336 | 0.0 | 2.91 Comm | 0.032715 | 0.032715 | 0.032715 | 0.0 | 2.77 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.10 Other | | 0.09808 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 71 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 : 645632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645632 -389.40033 -389.40033 -223.03367 -111.94384 -94.090979 -463.0662 -389.40033 0 645700 -389.40335 -389.40335 55.547003 94.71098 36.002073 35.927954 -389.40335 0 645800 -389.40344 -389.40344 -1.751896 -1.5977249 -1.5691141 -2.0888491 -389.40344 0 645900 -389.40344 -389.40344 1.430913 1.3888603 1.0876294 1.8162493 -389.40344 0 646000 -389.40344 -389.40344 0.10515453 -0.20777048 0.021894278 0.50133978 -389.40344 0 646100 -389.40344 -389.40344 -0.0094180009 -0.049761934 -0.018323364 0.039831296 -389.40344 0 646200 -389.40344 -389.40344 6.3372489e-05 -0.00021655111 7.4280802e-05 0.00033238777 -389.40344 0 646300 -389.40344 -389.40344 5.6750981e-06 2.8184636e-06 6.1082142e-06 8.0986164e-06 -389.40344 0 646400 -389.40344 -389.40344 5.3232299e-10 4.4534297e-09 -4.089753e-09 1.2332923e-09 -389.40344 0 646418 -389.40344 -389.40344 2.2107181e-08 9.780787e-09 3.5747336e-08 2.0793419e-08 -389.40344 0 Loop time of 0.850302 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400331385 -389.403443721 -389.403443721 Force two-norm initial, final = 0.601882 5.77674e-11 Force max component initial, final = 0.558194 4.30728e-11 Final line search alpha, max atom move = 1 4.30728e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71505 | 0.71505 | 0.71505 | 0.0 | 84.09 Neigh | 0.039052 | 0.039052 | 0.039052 | 0.0 | 4.59 Comm | 0.024536 | 0.024536 | 0.024536 | 0.0 | 2.89 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.10 Other | | 0.07068 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 83 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 : 646418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646418 -389.4564 -389.4564 -170.52499 -82.909951 -68.418159 -360.24685 -389.4564 0 646500 -389.45796 -389.45796 -1.4026887 -1.6478089 -1.0828417 -1.4774156 -389.45796 0 646600 -389.45801 -389.45801 0.26478602 0.24762637 0.31876493 0.22796676 -389.45801 0 646700 -389.45802 -389.45802 0.24088401 0.20412282 0.24658252 0.27194667 -389.45802 0 646800 -389.45802 -389.45802 -1.0101723e-06 -1.1806717e-05 -3.7163372e-05 4.5939573e-05 -389.45802 0 646810 -389.45802 -389.45802 -5.3341802e-06 2.3090111e-05 6.0874157e-06 -4.5180067e-05 -389.45802 0 Loop time of 0.431108 on 1 procs for 392 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456396561 -389.458015355 -389.458015355 Force two-norm initial, final = 0.463969 8.43806e-07 Force max component initial, final = 0.434083 2.37853e-07 Final line search alpha, max atom move = 1 2.37853e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34758 | 0.34758 | 0.34758 | 0.0 | 80.63 Neigh | 0.034938 | 0.034938 | 0.034938 | 0.0 | 8.10 Comm | 0.013526 | 0.013526 | 0.013526 | 0.0 | 3.14 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.09 Other | | 0.03459 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 646810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646810 -389.49178 -389.49178 -118.18916 -63.17433 -42.496773 -248.89637 -389.49178 0 646900 -389.49241 -389.49241 0.040430812 -0.53233108 0.81177826 -0.15815474 -389.49241 0 647000 -389.49242 -389.49242 0.44152928 -0.11742142 0.72992806 0.71208119 -389.49242 0 647100 -389.49242 -389.49242 0.52498928 -0.14392411 0.97744253 0.74144943 -389.49242 0 647200 -389.49242 -389.49242 -0.18626228 -0.20455048 -0.41679416 0.062557785 -389.49242 0 647300 -389.49242 -389.49242 0.25223061 0.27574475 0.45315299 0.027794102 -389.49242 0 647400 -389.49242 -389.49242 -0.026260581 -0.026094752 -0.046385927 -0.0063010632 -389.49242 0 647500 -389.49242 -389.49242 1.1638232e-05 -0.012264299 -0.0016175532 0.013916767 -389.49242 0 647600 -389.49242 -389.49242 6.9397794e-07 6.029042e-07 6.9490084e-07 7.8412879e-07 -389.49242 0 647700 -389.49242 -389.49242 -1.2414924e-08 -1.111083e-08 -1.4649652e-08 -1.1484291e-08 -389.49242 0 647714 -389.49242 -389.49242 -4.5444748e-10 -1.1285079e-09 -7.1583715e-13 -2.3411872e-10 -389.49242 0 Loop time of 0.925136 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 = -389.491776624 -389.492415546 -389.492415546 Force two-norm initial, final = 0.31921 3.94529e-12 Force max component initial, final = 0.299827 1.35909e-12 Final line search alpha, max atom move = 1 1.35909e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80366 | 0.80366 | 0.80366 | 0.0 | 86.87 Neigh | 0.016452 | 0.016452 | 0.016452 | 0.0 | 1.78 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 2.73 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.10 Other | | 0.07863 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 647714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647714 -389.50485 -389.50485 -65.898147 -43.746942 -18.780868 -135.16663 -389.50485 0 647800 -389.50498 -389.50498 0.66283001 0.91503925 0.47578266 0.59766812 -389.50498 0 647900 -389.50498 -389.50498 -0.40035088 -0.29849241 -0.22432756 -0.67823267 -389.50498 0 648000 -389.50498 -389.50498 -0.49533637 -0.25907711 -1.1861594 -0.040772551 -389.50498 0 648100 -389.50498 -389.50498 -0.33835857 0.88721433 -0.46691821 -1.4353718 -389.50498 0 648180 -389.50498 -389.50498 0.00074193461 -0.0092963409 0.0052144228 0.0063077219 -389.50498 0 Loop time of 0.50293 on 1 procs for 466 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 = -389.504851629 -389.504984469 -389.504984469 Force two-norm initial, final = 0.173991 1.64247e-05 Force max component initial, final = 0.162795 1.11953e-05 Final line search alpha, max atom move = 1 1.11953e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42701 | 0.42701 | 0.42701 | 0.0 | 84.90 Neigh | 0.018682 | 0.018682 | 0.018682 | 0.0 | 3.71 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 2.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.04259 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 648180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648180 -389.49653 -389.49653 -11.97063 -16.14344 1.4355797 -21.20403 -389.49653 0 648200 -389.49655 -389.49655 -0.73586995 -0.57754718 -0.82409244 -0.80597024 -389.49655 0 648300 -389.49655 -389.49655 -0.019516775 -0.14653338 0.019994311 0.067988742 -389.49655 0 648400 -389.49655 -389.49655 -8.583998e-05 -3.9514345e-06 -8.3549828e-05 -0.00017001868 -389.49655 0 648500 -389.49655 -389.49655 -7.1107604e-06 -6.7655923e-06 -7.4574311e-06 -7.1092576e-06 -389.49655 0 648600 -389.49655 -389.49655 2.1234439e-09 -2.9103357e-08 -1.521007e-08 5.0683759e-08 -389.49655 0 648653 -389.49655 -389.49655 3.6909063e-09 -9.2457292e-10 7.4646199e-09 4.5326718e-09 -389.49655 0 Loop time of 0.46401 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496527205 -389.496548115 -389.496548115 Force two-norm initial, final = 0.0370409 1.16872e-11 Force max component initial, final = 0.0255358 8.98927e-12 Final line search alpha, max atom move = 1 8.98927e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40964 | 0.40964 | 0.40964 | 0.0 | 88.28 Neigh | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 0.51 Comm | 0.01246 | 0.01246 | 0.01246 | 0.0 | 2.69 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.09 Other | | 0.03897 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648653 -389.46977 -389.46977 41.036977 19.002517 16.841714 87.2667 -389.46977 0 648700 -389.46998 -389.46998 -0.93138454 0.093239093 -2.9675082 0.080115518 -389.46998 0 648800 -389.46999 -389.46999 -0.083804082 -0.13894574 -0.0085388654 -0.10392764 -389.46999 0 648900 -389.46999 -389.46999 0.039972498 0.18509557 0.17028605 -0.23546413 -389.46999 0 648927 -389.46999 -389.46999 0.0043556692 0.019878386 0.057268666 -0.064080044 -389.46999 0 Loop time of 0.283341 on 1 procs for 274 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469769449 -389.469989603 -389.469989603 Force two-norm initial, final = 0.119667 0.00011496 Force max component initial, final = 0.105093 7.71669e-05 Final line search alpha, max atom move = 1 7.71669e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2349 | 0.2349 | 0.2349 | 0.0 | 82.90 Neigh | 0.016909 | 0.016909 | 0.016909 | 0.0 | 5.97 Comm | 0.0082929 | 0.0082929 | 0.0082929 | 0.0 | 2.93 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.10 Other | | 0.02288 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 648927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648927 -389.42914 -389.42914 88.702701 55.707229 26.786464 183.61441 -389.42914 0 649000 -389.42976 -389.42976 1.3426829 -2.2202307 5.0161492 1.2321303 -389.42976 0 649100 -389.42977 -389.42977 -0.227035 -0.27316516 -0.24348038 -0.16445947 -389.42977 0 649200 -389.42977 -389.42977 -0.11969558 -0.12130056 -0.10653426 -0.13125192 -389.42977 0 649300 -389.42977 -389.42977 0.0083599502 0.0089447251 -0.004479371 0.020614497 -389.42977 0 649400 -389.42977 -389.42977 0.0082891492 0.0018557465 0.012022665 0.010989036 -389.42977 0 649466 -389.42977 -389.42977 0.012585348 0.005231215 -0.009430287 0.041955116 -389.42977 0 Loop time of 0.562124 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 = -389.429142093 -389.429766408 -389.429766408 Force two-norm initial, final = 0.244581 5.27701e-05 Force max component initial, final = 0.221137 5.05251e-05 Final line search alpha, max atom move = 1 5.05251e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47814 | 0.47814 | 0.47814 | 0.0 | 85.06 Neigh | 0.019978 | 0.019978 | 0.019978 | 0.0 | 3.55 Comm | 0.015819 | 0.015819 | 0.015819 | 0.0 | 2.81 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.04755 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 649466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649466 -389.3802 -389.3802 128.23481 90.028259 31.656381 263.01979 -389.3802 0 649500 -389.38122 -389.38122 -1.5005417 -3.1033452 1.069009 -2.4672887 -389.38122 0 649600 -389.38131 -389.38131 0.71449021 0.67436338 1.3723136 0.096793618 -389.38131 0 649700 -389.38131 -389.38131 0.12970418 0.46039311 -0.48246179 0.41118121 -389.38131 0 649800 -389.38131 -389.38131 0.00013746609 0.0003090259 0.0001470596 -4.3687234e-05 -389.38131 0 Loop time of 0.36054 on 1 procs for 334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380200299 -389.381309005 -389.381309005 Force two-norm initial, final = 0.349114 2.22482e-06 Force max component initial, final = 0.316815 6.05179e-07 Final line search alpha, max atom move = 1 6.05179e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29905 | 0.29905 | 0.29905 | 0.0 | 82.95 Neigh | 0.020777 | 0.020777 | 0.020777 | 0.0 | 5.76 Comm | 0.010541 | 0.010541 | 0.010541 | 0.0 | 2.92 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.02977 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 649800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649800 -389.32879 -389.32879 158.40199 119.27321 33.090553 322.8422 -389.32879 0 649900 -389.33033 -389.33033 0.89942388 -2.6984851 3.7164081 1.6803486 -389.33033 0 650000 -389.33034 -389.33034 0.83309514 0.99947522 0.55165093 0.94815926 -389.33034 0 650100 -389.33034 -389.33034 0.760256 1.0800311 0.81458783 0.38614904 -389.33034 0 650200 -389.33034 -389.33034 -0.5489868 -1.1727549 0.064479138 -0.5386846 -389.33034 0 650300 -389.33034 -389.33034 -0.00026521833 0.00010501031 0.00033408479 -0.0012347501 -389.33034 0 650400 -389.33034 -389.33034 -7.6865447e-05 -8.8629511e-05 -0.00020398537 6.2018539e-05 -389.33034 0 650500 -389.33034 -389.33034 2.4540983e-05 2.6515743e-05 2.1958616e-05 2.5148591e-05 -389.33034 0 650600 -389.33034 -389.33034 -3.6726032e-08 3.8726209e-09 -5.9010993e-08 -5.5039724e-08 -389.33034 0 650700 -389.33034 -389.33034 -2.4571664e-09 -6.1039807e-09 -1.3042921e-09 3.677355e-11 -389.33034 0 650715 -389.33034 -389.33034 2.1428118e-09 -3.8105729e-09 8.1053997e-09 2.1336085e-09 -389.33034 0 Loop time of 0.945179 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 = -389.328787997 -389.330339296 -389.330339296 Force two-norm initial, final = 0.42858 1.12111e-11 Force max component initial, final = 0.388957 9.76973e-12 Final line search alpha, max atom move = 1 9.76973e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81229 | 0.81229 | 0.81229 | 0.0 | 85.94 Neigh | 0.025211 | 0.025211 | 0.025211 | 0.0 | 2.67 Comm | 0.026819 | 0.026819 | 0.026819 | 0.0 | 2.84 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.10 Other | | 0.07976 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 650715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650715 -389.28033 -389.28033 177.28618 139.93232 32.160986 359.76525 -389.28033 0 650800 -389.28213 -389.28213 -1.7329556 -5.0804128 -1.7767129 1.6582588 -389.28213 0 650900 -389.28215 -389.28215 -3.2200166 -2.7344044 -1.8556516 -5.0699939 -389.28215 0 651000 -389.28215 -389.28215 -1.4997585 -2.8182536 -1.4085707 -0.27245133 -389.28215 0 651100 -389.28215 -389.28215 0.39295415 0.3863416 0.39749246 0.39502838 -389.28215 0 651200 -389.28215 -389.28215 -0.044669747 -0.15325341 0.029664328 -0.010420155 -389.28215 0 651300 -389.28215 -389.28215 -0.01089054 0.01425022 0.026062574 -0.072984414 -389.28215 0 651400 -389.28215 -389.28215 0.093597186 0.097288605 0.096565784 0.08693717 -389.28215 0 651467 -389.28215 -389.28215 -5.8165869e-05 -0.0019558817 0.0023120971 -0.00053071297 -389.28215 0 Loop time of 0.770575 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280328304 -389.282152789 -389.282152789 Force two-norm initial, final = 0.477804 5.1847e-06 Force max component initial, final = 0.433562 2.78789e-06 Final line search alpha, max atom move = 1 2.78789e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64842 | 0.64842 | 0.64842 | 0.0 | 84.15 Neigh | 0.034651 | 0.034651 | 0.034651 | 0.0 | 4.50 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 2.91 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.10 Other | | 0.06419 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 651467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651467 -389.23912 -389.23912 182.68976 147.89334 29.979838 370.19611 -389.23912 0 651500 -389.24062 -389.24062 58.903281 41.740301 80.536857 54.432685 -389.24062 0 651600 -389.24094 -389.24094 -1.4308188 -8.2678524 12.548836 -8.57344 -389.24094 0 651700 -389.24094 -389.24094 -0.10528579 -0.11341301 -0.11978921 -0.082655158 -389.24094 0 651800 -389.24094 -389.24094 -0.048899853 -0.12449922 -0.064041652 0.041841308 -389.24094 0 651900 -389.24094 -389.24094 -0.021598504 0.097643741 -0.010900363 -0.15153889 -389.24094 0 652000 -389.24094 -389.24094 -0.0033230665 -0.0056446806 0.0060106822 -0.010335201 -389.24094 0 652100 -389.24094 -389.24094 0.0013396761 -0.0021512898 0.0023398607 0.0038304574 -389.24094 0 652200 -389.24094 -389.24094 -6.1698956e-06 0.00055168703 -0.00017283853 -0.00039735818 -389.24094 0 652300 -389.24094 -389.24094 -7.3828222e-07 -7.4467896e-07 -7.3781029e-07 -7.323574e-07 -389.24094 0 652377 -389.24094 -389.24094 -1.7718552e-09 6.217901e-09 1.2954455e-09 -1.2828912e-08 -389.24094 0 Loop time of 0.937625 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 = -389.239117244 -389.240939257 -389.240939257 Force two-norm initial, final = 0.491087 2.05296e-11 Force max component initial, final = 0.446279 1.54635e-11 Final line search alpha, max atom move = 1 1.54635e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81247 | 0.81247 | 0.81247 | 0.0 | 86.65 Neigh | 0.018754 | 0.018754 | 0.018754 | 0.0 | 2.00 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 2.75 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.11 Other | | 0.07946 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 652377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652377 -389.20782 -389.20782 172.78594 139.11344 27.366857 351.87751 -389.20782 0 652400 -389.20898 -389.20898 4.5921173 8.6372092 9.6003773 -4.4612346 -389.20898 0 652500 -389.20933 -389.20933 -0.62135328 -0.82287871 0.5751957 -1.6163768 -389.20933 0 652600 -389.20933 -389.20933 -0.19539579 -0.47842783 0.05815407 -0.16591361 -389.20933 0 652700 -389.20933 -389.20933 -0.390406 -0.46852509 -0.31380152 -0.38889139 -389.20933 0 652800 -389.20933 -389.20933 0.19385244 0.17330695 0.23418765 0.17406273 -389.20933 0 652900 -389.20933 -389.20933 0.00014688138 0.0025804833 -0.0013748821 -0.00076495711 -389.20933 0 652921 -389.20933 -389.20933 -0.0063144476 -0.0060624199 -0.008747221 -0.0041337019 -389.20933 0 Loop time of 0.556765 on 1 procs for 544 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 = -389.207818952 -389.209330946 -389.209330946 Force two-norm initial, final = 0.464264 1.37995e-05 Force max component initial, final = 0.424345 1.05547e-05 Final line search alpha, max atom move = 1 1.05547e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46632 | 0.46632 | 0.46632 | 0.0 | 83.75 Neigh | 0.029109 | 0.029109 | 0.029109 | 0.0 | 5.23 Comm | 0.015972 | 0.015972 | 0.015972 | 0.0 | 2.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.04474 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 652921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652921 -389.18736 -389.18736 147.03057 110.97754 24.600321 305.51385 -389.18736 0 653000 -389.18833 -389.18833 -1.4971738 -6.5665653 4.665791 -2.5907471 -389.18833 0 653100 -389.18835 -389.18835 -0.51757087 -0.38686185 -0.67907339 -0.48677737 -389.18835 0 653200 -389.18835 -389.18835 0.035682562 0.50943162 -0.28214231 -0.12024163 -389.18835 0 653282 -389.18835 -389.18835 -0.0011788605 -0.00092360451 -0.0012945903 -0.0013183866 -389.18835 0 Loop time of 0.401841 on 1 procs for 361 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 = -389.187358534 -389.18834856 -389.18834856 Force two-norm initial, final = 0.397407 5.75816e-06 Force max component initial, final = 0.368559 1.59027e-06 Final line search alpha, max atom move = 1 1.59027e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3273 | 0.3273 | 0.3273 | 0.0 | 81.45 Neigh | 0.029081 | 0.029081 | 0.029081 | 0.0 | 7.24 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 2.98 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.10 Other | | 0.03302 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 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 : 653282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653282 -389.17738 -389.17738 109.73206 66.970246 22.463711 239.76221 -389.17738 0 653300 -389.17771 -389.17771 -7.0138993 -9.7676286 -7.0500072 -4.2240622 -389.17771 0 653400 -389.17785 -389.17785 -0.93387264 -0.73248062 -1.0272049 -1.0419324 -389.17785 0 653500 -389.17785 -389.17785 -0.82966824 -1.2613351 -0.65845233 -0.56921728 -389.17785 0 653600 -389.17786 -389.17786 -0.023000458 -0.013141189 -0.027233566 -0.028626619 -389.17786 0 653700 -389.17786 -389.17786 -1.941254e-05 0.00045440433 -0.00011263932 -0.00040000263 -389.17786 0 653800 -389.17786 -389.17786 0.00050213675 0.00065609679 0.00037440284 0.00047591062 -389.17786 0 653900 -389.17786 -389.17786 -4.2222843e-08 -4.8851495e-08 -2.7103356e-07 1.9321653e-07 -389.17786 0 654000 -389.17786 -389.17786 -1.0134548e-07 -1.4659333e-07 -7.933346e-08 -7.8109647e-08 -389.17786 0 654053 -389.17786 -389.17786 -2.3841128e-09 -4.2893468e-09 -1.6867445e-09 -1.1762471e-09 -389.17786 0 Loop time of 0.782882 on 1 procs for 771 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 = -389.177380113 -389.177855013 -389.177855013 Force two-norm initial, final = 0.303466 7.23164e-12 Force max component initial, final = 0.289323 5.1769e-12 Final line search alpha, max atom move = 1 5.1769e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65823 | 0.65823 | 0.65823 | 0.0 | 84.08 Neigh | 0.035505 | 0.035505 | 0.035505 | 0.0 | 4.54 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 2.96 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.06512 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 654053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654053 -389.17708 -389.17708 66.669721 14.809638 22.012402 163.18712 -389.17708 0 654100 -389.17721 -389.17721 1.3928347 1.4564262 1.3513648 1.370713 -389.17721 0 654200 -389.17723 -389.17723 0.5441076 0.57969116 1.2213881 -0.16875651 -389.17723 0 654300 -389.17724 -389.17724 0.15270234 0.64877076 -0.13501749 -0.055646257 -389.17724 0 654400 -389.17724 -389.17724 0.16879543 0.16139528 0.10597345 0.23901757 -389.17724 0 654500 -389.17724 -389.17724 7.2637084e-05 -0.0062219066 -0.00073155421 0.007171372 -389.17724 0 654600 -389.17724 -389.17724 -9.1098711e-06 -8.6961344e-06 -9.4613998e-06 -9.172079e-06 -389.17724 0 654700 -389.17724 -389.17724 -7.6717294e-10 -3.9526583e-09 8.9251517e-10 7.5862435e-10 -389.17724 0 654800 -389.17724 -389.17724 8.4330881e-10 6.7699869e-10 3.0541648e-09 -1.2012371e-09 -389.17724 0 654854 -389.17724 -389.17724 -5.3856417e-09 -2.1435117e-09 -8.657203e-09 -5.3562103e-09 -389.17724 0 Loop time of 0.806227 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 = -389.177083781 -389.177235132 -389.177235132 Force two-norm initial, final = 0.200498 1.3145e-11 Force max component initial, final = 0.19696 1.04507e-11 Final line search alpha, max atom move = 1 1.04507e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70621 | 0.70621 | 0.70621 | 0.0 | 87.59 Neigh | 0.0068784 | 0.0068784 | 0.0068784 | 0.0 | 0.85 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 2.71 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.07029 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654854 -389.18574 -389.18574 23.182769 -37.013829 23.56194 83.000196 -389.18574 0 654900 -389.18583 -389.18583 0.34939886 -0.78927233 -0.012896741 1.8503657 -389.18583 0 655000 -389.18583 -389.18583 0.45839218 1.1612625 -0.12278656 0.33670065 -389.18583 0 655100 -389.18583 -389.18583 0.42490331 0.52898307 1.0147062 -0.26897935 -389.18583 0 655200 -389.18583 -389.18583 0.071843556 0.032351545 0.1105263 0.072652827 -389.18583 0 655300 -389.18583 -389.18583 -0.00043597157 -0.00041515471 -0.00042587285 -0.00046688714 -389.18583 0 655400 -389.18583 -389.18583 -6.5649591e-07 -3.8958782e-07 -4.5148865e-07 -1.1284113e-06 -389.18583 0 655500 -389.18583 -389.18583 -4.9154645e-08 -8.7510062e-08 -2.0499678e-08 -3.9454195e-08 -389.18583 0 655598 -389.18583 -389.18583 9.4961678e-09 1.0973391e-08 1.1975741e-08 5.5393714e-09 -389.18583 0 Loop time of 0.734796 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 = -389.185737251 -389.18583294 -389.18583294 Force two-norm initial, final = 0.118335 2.09519e-11 Force max component initial, final = 0.10019 1.44559e-11 Final line search alpha, max atom move = 1 1.44559e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64746 | 0.64746 | 0.64746 | 0.0 | 88.11 Neigh | 0.0025103 | 0.0025103 | 0.0025103 | 0.0 | 0.34 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 2.69 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.11 Other | | 0.06413 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655598 -389.2027 -389.2027 -16.795903 -82.04005 26.211561 5.4407794 -389.2027 0 655600 -389.20272 -389.20272 -21.383941 3.8269152 -37.441312 -30.537425 -389.20272 0 655700 -389.20297 -389.20297 -0.047957177 -0.058454994 -0.057503683 -0.027912853 -389.20297 0 655800 -389.20297 -389.20297 0.034692411 0.047530882 0.045298978 0.011247373 -389.20297 0 655900 -389.20297 -389.20297 0.00015149038 0.0002561575 0.00026936031 -7.1046679e-05 -389.20297 0 656000 -389.20297 -389.20297 -3.4531258e-07 -5.5642419e-07 -8.7174996e-08 -3.9233855e-07 -389.20297 0 656100 -389.20297 -389.20297 9.8828243e-08 9.5572626e-08 8.182238e-08 1.1908972e-07 -389.20297 0 656177 -389.20297 -389.20297 -1.972088e-09 -2.3560955e-09 -1.2363055e-09 -2.3238631e-09 -389.20297 0 Loop time of 0.571128 on 1 procs for 579 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 = -389.202703052 -389.202971006 -389.202971006 Force two-norm initial, final = 0.11782 5.00428e-12 Force max component initial, final = 0.0990327 2.84433e-12 Final line search alpha, max atom move = 1 2.84433e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49834 | 0.49834 | 0.49834 | 0.0 | 87.26 Neigh | 0.0070934 | 0.0070934 | 0.0070934 | 0.0 | 1.24 Comm | 0.015664 | 0.015664 | 0.015664 | 0.0 | 2.74 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.10 Other | | 0.04934 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 656177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656177 -389.22717 -389.22717 -50.8888 -116.46232 28.353037 -64.557115 -389.22717 0 656200 -389.22768 -389.22768 -2.2717805 29.108 -34.283825 -1.6395168 -389.22768 0 656300 -389.22772 -389.22772 0.064017583 -0.17084894 0.077131208 0.28577048 -389.22772 0 656400 -389.22772 -389.22772 0.023605324 0.064743985 0.019772463 -0.013700474 -389.22772 0 656500 -389.22772 -389.22772 0.020709633 0.019851279 0.019382994 0.022894627 -389.22772 0 656600 -389.22772 -389.22772 8.1915765e-05 0.0017999351 -0.00053790524 -0.0010162826 -389.22772 0 656626 -389.22772 -389.22772 -0.00021118682 -0.00014805729 -0.00030783693 -0.00017766623 -389.22772 0 Loop time of 0.460903 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 = -389.227165602 -389.227716456 -389.227716456 Force two-norm initial, final = 0.179605 4.70064e-07 Force max component initial, final = 0.140576 3.71479e-07 Final line search alpha, max atom move = 1 3.71479e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39372 | 0.39372 | 0.39372 | 0.0 | 85.42 Neigh | 0.013782 | 0.013782 | 0.013782 | 0.0 | 2.99 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.03969 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656626 -389.25772 -389.25772 -77.10702 -137.7079 29.079676 -122.69284 -389.25772 0 656700 -389.25852 -389.25852 0.70021601 2.3485857 -0.84466726 0.59672958 -389.25852 0 656800 -389.25853 -389.25853 -0.37514027 1.3067256 -2.4655602 0.033413779 -389.25853 0 656900 -389.25853 -389.25853 0.27345867 0.25550142 0.3935621 0.1713125 -389.25853 0 657000 -389.25853 -389.25853 -0.17445641 0.0041654373 -0.1581808 -0.36935385 -389.25853 0 657100 -389.25853 -389.25853 -0.013559478 -0.022540458 -0.015563658 -0.0025743194 -389.25853 0 657200 -389.25853 -389.25853 -0.0010188055 -0.00045819716 0.0022293599 -0.0048275793 -389.25853 0 657300 -389.25853 -389.25853 -0.0017028087 0.00064825328 -0.0030684166 -0.0026882627 -389.25853 0 657400 -389.25853 -389.25853 -9.3701102e-08 -1.6487029e-06 4.1657476e-06 -2.798148e-06 -389.25853 0 657410 -389.25853 -389.25853 -1.1290962e-05 -1.1657321e-05 -1.0072397e-05 -1.2143169e-05 -389.25853 0 Loop time of 0.768672 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257723364 -389.258530058 -389.258530058 Force two-norm initial, final = 0.240379 2.36967e-08 Force max component initial, final = 0.166199 1.46552e-08 Final line search alpha, max atom move = 1 1.46552e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67339 | 0.67339 | 0.67339 | 0.0 | 87.60 Neigh | 0.0072892 | 0.0072892 | 0.0072892 | 0.0 | 0.95 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.73 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.06612 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657410 -389.29207 -389.29207 -92.487216 -142.69326 28.346804 -163.11519 -389.29207 0 657500 -389.29298 -389.29298 0.31091097 2.8921234 -0.1782928 -1.7810977 -389.29298 0 657600 -389.29299 -389.29299 0.12145903 0.25849619 -0.11831072 0.22419162 -389.29299 0 657700 -389.29299 -389.29299 0.15493517 -0.081348964 0.4191008 0.12705367 -389.29299 0 657800 -389.29299 -389.29299 -0.035306944 -0.15105984 -0.080641735 0.12578074 -389.29299 0 657900 -389.29299 -389.29299 -0.0018298697 -0.013359396 0.01207676 -0.0042069724 -389.29299 0 658000 -389.29299 -389.29299 -0.0001520619 -0.0002717817 0.00046499336 -0.00064939736 -389.29299 0 658100 -389.29299 -389.29299 -0.00082925521 0.00030666108 -0.0013662616 -0.0014281651 -389.29299 0 658200 -389.29299 -389.29299 -5.8525565e-08 -4.1619454e-06 2.3698434e-06 1.6165253e-06 -389.29299 0 658287 -389.29299 -389.29299 3.2647854e-09 1.2486278e-08 -2.8521066e-08 2.5829144e-08 -389.29299 0 Loop time of 0.869057 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 = -389.29206688 -389.292988847 -389.292988847 Force two-norm initial, final = 0.277733 5.34698e-11 Force max component initial, final = 0.19683 3.4404e-11 Final line search alpha, max atom move = 1 3.4404e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7515 | 0.7515 | 0.7515 | 0.0 | 86.47 Neigh | 0.018114 | 0.018114 | 0.018114 | 0.0 | 2.08 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 2.77 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.10 Other | | 0.07431 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 658287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658287 -389.32689 -389.32689 -95.809336 -131.56034 26.81642 -182.68409 -389.32689 0 658300 -389.32758 -389.32758 -6.4496486 -33.64268 20.330052 -6.0363185 -389.32758 0 658400 -389.32774 -389.32774 -0.49939343 -1.5398218 0.38068706 -0.33904556 -389.32774 0 658500 -389.32775 -389.32775 0.080184445 -0.070870294 0.12782851 0.18359512 -389.32775 0 658600 -389.32775 -389.32775 0.00078679972 -0.001813102 -0.0031015043 0.0072750054 -389.32775 0 658700 -389.32775 -389.32775 -0.00047459553 -0.00031413006 -0.00028959319 -0.00082006333 -389.32775 0 658800 -389.32775 -389.32775 -2.7732621e-06 -2.6010368e-06 -2.9162072e-06 -2.8025422e-06 -389.32775 0 658900 -389.32775 -389.32775 1.858112e-08 2.2392075e-08 5.9137901e-08 -2.5786616e-08 -389.32775 0 659000 -389.32775 -389.32775 1.8705775e-10 2.0234528e-09 -2.3287503e-09 8.6647073e-10 -389.32775 0 659056 -389.32775 -389.32775 -6.9920016e-10 3.8465316e-11 -8.5420635e-10 -1.2818594e-09 -389.32775 0 Loop time of 0.777721 on 1 procs for 769 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 = -389.326891691 -389.327745216 -389.327745216 Force two-norm initial, final = 0.285504 2.27e-12 Force max component initial, final = 0.220401 1.54655e-12 Final line search alpha, max atom move = 1 1.54655e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6734 | 0.6734 | 0.6734 | 0.0 | 86.59 Neigh | 0.01492 | 0.01492 | 0.01492 | 0.0 | 1.92 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 2.77 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.0669 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659056 -389.35809 -389.35809 -87.831947 -108.24224 25.733141 -180.98674 -389.35809 0 659100 -389.35869 -389.35869 23.279581 38.235192 28.510593 3.0929581 -389.35869 0 659200 -389.35871 -389.35871 2.395042 3.8721853 0.76832403 2.5446167 -389.35871 0 659300 -389.35872 -389.35872 2.7507993 4.112827 0.23138192 3.9081889 -389.35872 0 659400 -389.35872 -389.35872 1.4761508 0.33488262 1.8033378 2.2902319 -389.35872 0 659500 -389.35872 -389.35872 -0.060540879 -0.077367682 -0.022598826 -0.081656129 -389.35872 0 659600 -389.35872 -389.35872 0.003573556 0.0038584453 0.0046010469 0.0022611758 -389.35872 0 659700 -389.35872 -389.35872 0.0023898983 0.0013874026 0.0031032983 0.0026789941 -389.35872 0 659800 -389.35872 -389.35872 0.00068576647 0.00061860657 0.000371664 0.0010670289 -389.35872 0 659900 -389.35872 -389.35872 1.2668286e-08 -2.7567554e-09 1.21071e-08 2.8654514e-08 -389.35872 0 659939 -389.35872 -389.35872 -7.4952751e-10 -4.8154706e-10 -6.704969e-10 -1.0965386e-09 -389.35872 0 Loop time of 0.883602 on 1 procs for 883 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 = -389.358088318 -389.358724204 -389.358724204 Force two-norm initial, final = 0.265184 5.33399e-12 Force max component initial, final = 0.218313 1.32274e-12 Final line search alpha, max atom move = 1 1.32274e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76274 | 0.76274 | 0.76274 | 0.0 | 86.32 Neigh | 0.020022 | 0.020022 | 0.020022 | 0.0 | 2.27 Comm | 0.024615 | 0.024615 | 0.024615 | 0.0 | 2.79 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.07518 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 659939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659939 -389.38118 -389.38118 -70.042136 -78.574173 26.739222 -158.29146 -389.38118 0 660000 -389.38153 -389.38153 -0.51505289 -14.322403 11.110631 1.6666138 -389.38153 0 660100 -389.38153 -389.38153 -0.83645088 -0.56796411 -1.1930506 -0.74833797 -389.38153 0 660200 -389.38153 -389.38153 -1.4657173 -0.51979972 -1.3840228 -2.4933294 -389.38153 0 660300 -389.38154 -389.38154 1.8012691 2.8496119 1.2006773 1.3535179 -389.38154 0 660400 -389.38154 -389.38154 0.016638837 0.015524482 0.013248084 0.021143945 -389.38154 0 660500 -389.38154 -389.38154 4.3428229e-06 9.1219938e-06 -5.2606974e-06 9.1671722e-06 -389.38154 0 660600 -389.38154 -389.38154 -4.3334403e-05 -4.3441237e-05 -4.5665376e-05 -4.0896596e-05 -389.38154 0 660700 -389.38154 -389.38154 4.2119967e-07 2.8620559e-07 5.7342607e-07 4.0396733e-07 -389.38154 0 660800 -389.38154 -389.38154 2.4447925e-08 3.7002174e-08 2.3068471e-08 1.3273131e-08 -389.38154 0 660864 -389.38154 -389.38154 -1.8342319e-09 -5.4033779e-10 8.1424404e-10 -5.776602e-09 -389.38154 0 Loop time of 0.908122 on 1 procs for 925 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 = -389.381182894 -389.381535999 -389.381535999 Force two-norm initial, final = 0.220621 7.78635e-12 Force max component initial, final = 0.190905 6.9672e-12 Final line search alpha, max atom move = 1 6.9672e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78866 | 0.78866 | 0.78866 | 0.0 | 86.85 Neigh | 0.01622 | 0.01622 | 0.01622 | 0.0 | 1.79 Comm | 0.024989 | 0.024989 | 0.024989 | 0.0 | 2.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.10 Other | | 0.07715 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 660864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660864 -389.39191 -389.39191 -44.697904 -49.191278 31.943924 -116.84636 -389.39191 0 660900 -389.39201 -389.39201 14.964265 -11.003503 34.267575 21.628723 -389.39201 0 661000 -389.39203 -389.39203 1.446386 2.0488791 0.83867743 1.4516015 -389.39203 0 661100 -389.39203 -389.39203 0.92423505 1.4127888 0.0120144 1.347902 -389.39203 0 661200 -389.39203 -389.39203 0.15646973 0.32990825 -0.18373098 0.32323193 -389.39203 0 661300 -389.39203 -389.39203 -0.17568221 -0.17051684 -0.19202005 -0.16450974 -389.39203 0 661400 -389.39203 -389.39203 2.9139563e-05 -0.00089595875 0.00010583358 0.00087754385 -389.39203 0 661439 -389.39203 -389.39203 0.0017782563 0.0034696524 0.0033980269 -0.0015329103 -389.39203 0 Loop time of 0.586003 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 = -389.391914982 -389.392030238 -389.392030238 Force two-norm initial, final = 0.158975 6.49816e-06 Force max component initial, final = 0.140903 4.18376e-06 Final line search alpha, max atom move = 1 4.18376e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50407 | 0.50407 | 0.50407 | 0.0 | 86.02 Neigh | 0.013795 | 0.013795 | 0.013795 | 0.0 | 2.35 Comm | 0.016497 | 0.016497 | 0.016497 | 0.0 | 2.82 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.05097 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 661439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661439 -389.38687 -389.38687 -14.391096 -25.839417 42.027774 -59.361646 -389.38687 0 661500 -389.3869 -389.3869 -0.86274571 1.2066179 -3.1134128 -0.68144222 -389.3869 0 661600 -389.3869 -389.3869 0.013600624 -0.14127896 0.13633056 0.045750264 -389.3869 0 661636 -389.3869 -389.3869 0.068510178 0.077971741 0.068234386 0.059324408 -389.3869 0 Loop time of 0.203694 on 1 procs for 197 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386868356 -389.386902783 -389.386902783 Force two-norm initial, final = 0.0948476 0.000144121 Force max component initial, final = 0.0715774 9.40178e-05 Final line search alpha, max atom move = 1 9.40178e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17699 | 0.17699 | 0.17699 | 0.0 | 86.89 Neigh | 0.002496 | 0.002496 | 0.002496 | 0.0 | 1.23 Comm | 0.0055785 | 0.0055785 | 0.0055785 | 0.0 | 2.74 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.10 Other | | 0.01839 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661636 -389.36415 -389.36415 21.526979 -5.8390572 56.488002 13.931991 -389.36415 0 661700 -389.36436 -389.36436 0.040849937 -1.4420667 3.5751967 -2.0105801 -389.36436 0 661800 -389.36436 -389.36436 -0.53215791 -0.32463516 -0.57904925 -0.69278932 -389.36436 0 661900 -389.36436 -389.36436 -0.17659204 -0.3796286 0.18396598 -0.33411351 -389.36436 0 662000 -389.36436 -389.36436 -0.37509353 -0.40246076 -0.42037836 -0.30244148 -389.36436 0 662100 -389.36436 -389.36436 -0.0011335075 0.0011323938 -0.00033827491 -0.0041946415 -389.36436 0 662200 -389.36436 -389.36436 -0.0001866744 -0.00021653033 -0.0001286012 -0.00021489165 -389.36436 0 662300 -389.36436 -389.36436 -1.3665774e-06 -6.7990578e-05 3.5353235e-05 2.8537612e-05 -389.36436 0 662400 -389.36436 -389.36436 8.0033081e-08 -1.4027288e-07 3.5471806e-07 2.5654064e-08 -389.36436 0 662420 -389.36436 -389.36436 1.6294032e-08 2.1429688e-08 4.9796534e-09 2.2472755e-08 -389.36436 0 Loop time of 0.788957 on 1 procs for 784 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 = -389.364146321 -389.364363881 -389.364363881 Force two-norm initial, final = 0.0881488 8.91463e-11 Force max component initial, final = 0.0681109 2.70977e-11 Final line search alpha, max atom move = 1 2.70977e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69125 | 0.69125 | 0.69125 | 0.0 | 87.62 Neigh | 0.0066049 | 0.0066049 | 0.0066049 | 0.0 | 0.84 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 2.75 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.06851 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662420 -389.32383 -389.32383 65.200687 18.72608 73.416629 103.45935 -389.32383 0 662500 -389.32461 -389.32461 0.89646133 1.1288609 -0.030842239 1.5913653 -389.32461 0 662600 -389.32461 -389.32461 1.1778876 2.7429338 -0.6920121 1.4827411 -389.32461 0 662700 -389.32461 -389.32461 0.80660641 0.14440261 1.5928244 0.68259219 -389.32461 0 662800 -389.32462 -389.32462 0.74378537 1.2423726 0.79154976 0.19743373 -389.32462 0 662900 -389.32462 -389.32462 0.052849318 -0.047806858 0.046473136 0.15988168 -389.32462 0 663000 -389.32462 -389.32462 0.067526567 -0.024002909 0.063711006 0.1628716 -389.32462 0 663049 -389.32462 -389.32462 -0.033689184 -0.043772086 -0.035781728 -0.021513737 -389.32462 0 Loop time of 0.629079 on 1 procs for 629 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 = -389.323834805 -389.32461522 -389.32461522 Force two-norm initial, final = 0.179513 9.02897e-05 Force max component initial, final = 0.124753 5.27931e-05 Final line search alpha, max atom move = 1 5.27931e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54453 | 0.54453 | 0.54453 | 0.0 | 86.56 Neigh | 0.012819 | 0.012819 | 0.012819 | 0.0 | 2.04 Comm | 0.01759 | 0.01759 | 0.01759 | 0.0 | 2.80 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.0534 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 663049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663049 -389.26838 -389.26838 117.54778 57.048904 90.798273 204.79615 -389.26838 0 663100 -389.27013 -389.27013 -14.38385 -17.1361 -11.832662 -14.182786 -389.27013 0 663200 -389.2702 -389.2702 -0.36484659 -0.079334219 -0.66268133 -0.35252423 -389.2702 0 663300 -389.27021 -389.27021 -0.60144331 -0.80020051 -0.52611201 -0.47801741 -389.27021 0 663400 -389.27021 -389.27021 0.30918298 0.35416687 0.35211339 0.22126868 -389.27021 0 663500 -389.27021 -389.27021 -0.11152126 -0.097770404 -0.097829408 -0.13896397 -389.27021 0 663600 -389.27021 -389.27021 0.021119141 0.046974262 0.032475804 -0.016092643 -389.27021 0 663700 -389.27021 -389.27021 0.00067919355 -0.0019108641 -0.031799965 0.03574841 -389.27021 0 663800 -389.27021 -389.27021 -0.00065816496 -0.0008811406 -0.00060333735 -0.00049001692 -389.27021 0 663900 -389.27021 -389.27021 5.0416488e-06 -4.35696e-05 0.00012323597 -6.4541427e-05 -389.27021 0 664000 -389.27021 -389.27021 8.4835805e-08 8.8140918e-08 1.0676925e-07 5.9597248e-08 -389.27021 0 664069 -389.27021 -389.27021 -9.7997829e-10 -3.4724125e-09 -2.8815406e-09 3.4140183e-09 -389.27021 0 Loop time of 1.03412 on 1 procs for 1020 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 = -389.268376836 -389.270205606 -389.270205606 Force two-norm initial, final = 0.307488 1.04964e-11 Force max component initial, final = 0.246981 4.1892e-12 Final line search alpha, max atom move = 1 4.1892e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88785 | 0.88785 | 0.88785 | 0.0 | 85.86 Neigh | 0.02778 | 0.02778 | 0.02778 | 0.0 | 2.69 Comm | 0.028959 | 0.028959 | 0.028959 | 0.0 | 2.80 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.09 Other | | 0.08835 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 664069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664069 -389.20289 -389.20289 174.20822 106.82814 105.96281 309.83371 -389.20289 0 664100 -389.20597 -389.20597 55.0716 61.465762 52.500034 51.249005 -389.20597 0 664200 -389.20627 -389.20627 -0.79554806 -2.1172453 -1.7495188 1.48012 -389.20627 0 664300 -389.20627 -389.20627 -0.044342811 -0.74159242 -0.046230629 0.65479461 -389.20627 0 664400 -389.20627 -389.20627 -0.0058286205 0.0047525547 -0.0048134257 -0.017424991 -389.20627 0 664500 -389.20627 -389.20627 -1.5065165e-05 -0.0013129404 0.002010841 -0.00074309609 -389.20627 0 664600 -389.20627 -389.20627 0.001282021 0.0014430234 0.0010744005 0.0013286392 -389.20627 0 664700 -389.20627 -389.20627 9.8250543e-06 0.00048893093 -7.5782236e-05 -0.00038367353 -389.20627 0 664800 -389.20627 -389.20627 -8.3183144e-07 5.4688318e-06 -7.020958e-06 -9.433681e-07 -389.20627 0 664881 -389.20627 -389.20627 1.4252698e-08 1.2679838e-08 1.4419509e-08 1.5658746e-08 -389.20627 0 Loop time of 0.812687 on 1 procs for 812 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 = -389.202885827 -389.206274261 -389.206274261 Force two-norm initial, final = 0.447068 3.25929e-11 Force max component initial, final = 0.373749 1.88885e-11 Final line search alpha, max atom move = 1 1.88885e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69176 | 0.69176 | 0.69176 | 0.0 | 85.12 Neigh | 0.029238 | 0.029238 | 0.029238 | 0.0 | 3.60 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.84 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.06765 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 664881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664881 -389.13484 -389.13484 229.53586 163.90312 115.92643 408.77803 -389.13484 0 664900 -389.13922 -389.13922 113.93489 244.03302 138.62848 -40.856832 -389.13922 0 665000 -389.14015 -389.14015 2.8938666 4.8902341 -0.4884198 4.2797855 -389.14015 0 665100 -389.14017 -389.14017 -0.51839606 -2.617731 0.2025723 0.85997056 -389.14017 0 665200 -389.14017 -389.14017 0.020163928 -0.0016450844 0.013649653 0.048487214 -389.14017 0 665300 -389.14017 -389.14017 -0.0038105123 -0.0012250234 -0.0053228962 -0.0048836174 -389.14017 0 665400 -389.14017 -389.14017 -2.5366534e-06 3.5487485e-06 -1.1155342e-05 -3.3662236e-09 -389.14017 0 665500 -389.14017 -389.14017 1.5549668e-07 -3.410621e-07 7.5332266e-07 5.4229492e-08 -389.14017 0 665600 -389.14017 -389.14017 6.8816042e-08 1.0665838e-07 -1.1774345e-09 1.0096718e-07 -389.14017 0 665693 -389.14017 -389.14017 4.2971594e-09 7.3156576e-09 1.5276106e-09 4.04821e-09 -389.14017 0 Loop time of 0.80911 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.134836916 -389.140168531 -389.140168531 Force two-norm initial, final = 0.582572 1.1518e-11 Force max component initial, final = 0.493298 8.83383e-12 Final line search alpha, max atom move = 1 8.83383e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69352 | 0.69352 | 0.69352 | 0.0 | 85.71 Neigh | 0.023589 | 0.023589 | 0.023589 | 0.0 | 2.92 Comm | 0.022669 | 0.022669 | 0.022669 | 0.0 | 2.80 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.06838 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 665693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665693 -389.07298 -389.07298 277.07067 222.7901 118.22347 490.19844 -389.07298 0 665700 -389.07719 -389.07719 -22.017631 -56.131625 104.61463 -114.5359 -389.07719 0 665800 -389.08009 -389.08009 -24.090723 -16.936804 -30.922691 -24.412673 -389.08009 0 665900 -389.08026 -389.08026 1.4267237 0.69523712 1.7536615 1.8312724 -389.08026 0 666000 -389.08026 -389.08026 0.57401232 0.28118635 0.48817525 0.95267538 -389.08026 0 666100 -389.08026 -389.08026 0.20818988 0.17941485 0.11602622 0.32912856 -389.08026 0 666200 -389.08026 -389.08026 0.013173584 0.037242612 0.053352044 -0.051073903 -389.08026 0 666287 -389.08026 -389.08026 -0.0061944574 -0.0077288274 0.0019649985 -0.012819543 -389.08026 0 Loop time of 0.627809 on 1 procs for 594 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 = -389.072983974 -389.08025773 -389.08025773 Force two-norm initial, final = 0.698066 1.91341e-05 Force max component initial, final = 0.591878 1.54781e-05 Final line search alpha, max atom move = 1 1.54781e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52186 | 0.52186 | 0.52186 | 0.0 | 83.12 Neigh | 0.033991 | 0.033991 | 0.033991 | 0.0 | 5.41 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 2.93 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.05282 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 666287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666287 -389.06088 -389.06088 148.76511 49.019608 120.46273 276.813 -389.06088 0 666300 -389.06183 -389.06183 32.572381 46.898007 30.753462 20.065673 -389.06183 0 666400 -389.06232 -389.06232 0.53208985 2.4105136 -3.9382095 3.1239654 -389.06232 0 666500 -389.06233 -389.06233 -0.59074637 -0.46734639 -1.1671047 -0.13778808 -389.06233 0 666600 -389.06233 -389.06233 -0.3351581 -0.56540637 -0.56594526 0.12587735 -389.06233 0 666700 -389.06233 -389.06233 0.23913601 0.26585793 0.22834733 0.22320276 -389.06233 0 666800 -389.06233 -389.06233 0.00015931622 0.00014375777 9.1485034e-05 0.00024270586 -389.06233 0 666900 -389.06233 -389.06233 4.0321236e-07 -1.5308217e-06 -7.9793628e-06 1.0719822e-05 -389.06233 0 666961 -389.06233 -389.06233 1.0831256e-08 3.9421911e-08 -3.7489704e-08 3.056156e-08 -389.06233 0 Loop time of 0.671597 on 1 procs for 674 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 = -389.060881129 -389.062326365 -389.062326365 Force two-norm initial, final = 0.377675 4.08329e-10 Force max component initial, final = 0.334465 1.191e-10 Final line search alpha, max atom move = 1 1.191e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57082 | 0.57082 | 0.57082 | 0.0 | 84.99 Neigh | 0.025882 | 0.025882 | 0.025882 | 0.0 | 3.85 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 2.83 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.09 Other | | 0.05514 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 666961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666961 -389.01162 -389.01162 330.12621 294.58038 125.57331 570.22494 -389.01162 0 667000 -389.0205 -389.0205 -7.1078248 -28.585671 23.991283 -16.729086 -389.0205 0 667100 -389.02102 -389.02102 -5.6827931 -6.7597118 -12.972051 2.6833839 -389.02102 0 667200 -389.02105 -389.02105 -0.70409518 -2.834111 1.9512149 -1.2293895 -389.02105 0 667300 -389.02105 -389.02105 -0.28302511 -0.29555946 -0.19070205 -0.36281381 -389.02105 0 667400 -389.02105 -389.02105 -0.0012155846 0.010237062 -0.0024764378 -0.011407378 -389.02105 0 667500 -389.02105 -389.02105 -5.9489601e-05 -1.0606354e-05 -7.8358125e-05 -8.9504323e-05 -389.02105 0 667600 -389.02105 -389.02105 -2.2061064e-06 -2.9960099e-06 -2.0103091e-06 -1.6120001e-06 -389.02105 0 667690 -389.02105 -389.02105 9.3090286e-08 8.9984467e-08 9.1613141e-08 9.7673251e-08 -389.02105 0 Loop time of 0.734692 on 1 procs for 729 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 = -389.011624474 -389.021051041 -389.021051041 Force two-norm initial, final = 0.820616 4.5745e-10 Force max component initial, final = 0.689231 1.18056e-10 Final line search alpha, max atom move = 1 1.18056e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62303 | 0.62303 | 0.62303 | 0.0 | 84.80 Neigh | 0.029289 | 0.029289 | 0.029289 | 0.0 | 3.99 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 2.80 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.10 Other | | 0.061 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 667690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667690 -388.98963 -388.98963 334.70941 327.42195 107.70703 568.99924 -388.98963 0 667700 -388.99552 -388.99552 24.589321 -31.691471 24.142716 81.316718 -388.99552 0 667800 -388.99839 -388.99839 -7.5854147 -2.6754724 -2.4665469 -17.614225 -388.99839 0 667900 -388.99841 -388.99841 -0.90779235 -0.62148263 -0.60180945 -1.500085 -388.99841 0 668000 -388.99841 -388.99841 -1.8666284 -1.7993592 -3.172243 -0.62828283 -388.99841 0 668100 -388.99841 -388.99841 0.17956998 0.96549623 0.29077936 -0.71756566 -388.99841 0 668200 -388.99841 -388.99841 -0.21839078 -0.28000458 -0.39331584 0.018148069 -388.99841 0 668300 -388.99841 -388.99841 0.11029266 0.10270717 0.11220732 0.11596347 -388.99841 0 668400 -388.99841 -388.99841 0.11264966 -0.28682577 0.83300093 -0.2082262 -388.99841 0 668500 -388.99841 -388.99841 -7.0158245e-05 -3.5140594e-05 -0.00026257489 8.724075e-05 -388.99841 0 668600 -388.99841 -388.99841 -4.0744796e-06 -2.8382298e-05 -4.6410657e-05 6.2569516e-05 -388.99841 0 668700 -388.99841 -388.99841 -3.8168595e-07 1.1770388e-06 2.8848548e-07 -2.6105822e-06 -388.99841 0 668800 -388.99841 -388.99841 -6.9014978e-10 1.5220081e-09 -2.9036801e-09 -6.8877735e-10 -388.99841 0 668841 -388.99841 -388.99841 -1.2534446e-08 -1.541357e-08 -5.4671052e-09 -1.6722662e-08 -388.99841 0 Loop time of 1.16733 on 1 procs for 1151 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 = -388.989631104 -388.998413883 -388.998413883 Force two-norm initial, final = 0.829822 2.89822e-11 Force max component initial, final = 0.688345 2.023e-11 Final line search alpha, max atom move = 1 2.023e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 85.75 Neigh | 0.034678 | 0.034678 | 0.034678 | 0.0 | 2.97 Comm | 0.032474 | 0.032474 | 0.032474 | 0.0 | 2.78 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.10 Other | | 0.09782 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 668841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668841 -388.98535 -388.98535 311.47772 330.10382 84.127463 520.20188 -388.98535 0 668900 -388.99155 -388.99155 -4.1549904 -8.2050325 -4.2049608 -0.054977793 -388.99155 0 669000 -388.99202 -388.99202 -5.5482244 -6.5618273 -5.3103141 -4.7725319 -388.99202 0 669100 -388.99202 -388.99202 1.5890768 1.0371101 1.7721916 1.9579287 -388.99202 0 669200 -388.99203 -388.99203 -0.55872073 -0.25166802 -0.89095435 -0.53353982 -388.99203 0 669300 -388.99203 -388.99203 0.22979232 0.41806762 -0.12346449 0.39477384 -388.99203 0 669400 -388.99203 -388.99203 0.11218466 0.10004336 0.16861945 0.06789116 -388.99203 0 669500 -388.99203 -388.99203 0.031356873 -0.018324439 0.022688006 0.089707053 -388.99203 0 669600 -388.99203 -388.99203 7.9903696e-05 -0.003456955 -0.00044335781 0.0041400239 -388.99203 0 669700 -388.99203 -388.99203 0.00010404642 0.00010142704 0.00013227268 7.843953e-05 -388.99203 0 669800 -388.99203 -388.99203 -1.5866628e-07 -2.8267251e-07 7.8572802e-07 -9.7905435e-07 -388.99203 0 669900 -388.99203 -388.99203 -4.9238741e-08 -6.3105161e-08 -3.558661e-08 -4.9024451e-08 -388.99203 0 669983 -388.99203 -388.99203 -2.0100177e-09 -1.5363588e-09 -1.8027117e-09 -2.6909825e-09 -388.99203 0 Loop time of 1.14689 on 1 procs for 1142 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98534979 -388.992027726 -388.992027726 Force two-norm initial, final = 0.772091 6.33936e-12 Force max component initial, final = 0.629853 3.25819e-12 Final line search alpha, max atom move = 1 3.25819e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96736 | 0.96736 | 0.96736 | 0.0 | 84.35 Neigh | 0.050064 | 0.050064 | 0.050064 | 0.0 | 4.37 Comm | 0.033072 | 0.033072 | 0.033072 | 0.0 | 2.88 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.10 Other | | 0.09506 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 112 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 : 669983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669983 -388.99218 -388.99218 264.62301 300.99746 58.965045 433.90651 -388.99218 0 670000 -388.99529 -388.99529 13.256049 6.6511209 8.4080949 24.708931 -388.99529 0 670100 -388.99632 -388.99632 -0.70369835 -0.13489142 -1.6610134 -0.31519019 -388.99632 0 670200 -388.99634 -388.99634 -0.89589582 -0.51940856 -1.5657656 -0.6025133 -388.99634 0 670300 -388.99634 -388.99634 -0.98360182 -1.6963859 -1.0502871 -0.20413246 -388.99634 0 670400 -388.99634 -388.99634 -0.0015770119 0.21062068 -0.045848792 -0.16950292 -388.99634 0 670500 -388.99634 -388.99634 -0.0003336024 -0.002027482 -0.00016839455 0.0011950693 -388.99634 0 670600 -388.99634 -388.99634 4.3991346e-05 6.5633085e-05 3.7571875e-05 2.8769078e-05 -388.99634 0 670700 -388.99634 -388.99634 9.544886e-07 1.5977029e-06 1.5979636e-06 -3.3220071e-07 -388.99634 0 670800 -388.99634 -388.99634 -2.9761433e-08 -1.7949607e-08 -5.2803818e-08 -1.8530874e-08 -388.99634 0 670832 -388.99634 -388.99634 -6.7545327e-09 -1.6971786e-08 -9.7554035e-09 6.4635911e-09 -388.99634 0 Loop time of 0.871706 on 1 procs for 849 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 = -388.992175408 -388.996342779 -388.996342779 Force two-norm initial, final = 0.657567 2.52396e-11 Force max component initial, final = 0.525762 2.05723e-11 Final line search alpha, max atom move = 1 2.05723e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74276 | 0.74276 | 0.74276 | 0.0 | 85.21 Neigh | 0.029204 | 0.029204 | 0.029204 | 0.0 | 3.35 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 2.83 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.10 Other | | 0.07404 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 66 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 : 670832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670832 -389.00316 -389.00316 201.76 245.70356 34.874848 324.70159 -389.00316 0 670900 -389.00523 -389.00523 3.1066454 29.36983 -10.005965 -10.043929 -389.00523 0 671000 -389.00528 -389.00528 -0.16564019 -4.1336586 1.2322936 2.4044444 -389.00528 0 671100 -389.00528 -389.00528 -0.069864649 0.40895786 -0.63219539 0.013643574 -389.00528 0 671200 -389.00528 -389.00528 0.022221719 0.020354877 -0.0030695749 0.049379856 -389.00528 0 671300 -389.00528 -389.00528 3.9790211e-05 -0.00068177712 -5.58907e-05 0.00085703845 -389.00528 0 671400 -389.00528 -389.00528 7.6111572e-08 -1.0233825e-06 3.7754396e-06 -2.5237224e-06 -389.00528 0 671500 -389.00528 -389.00528 5.1782176e-07 7.5619568e-07 2.6406318e-07 5.3320642e-07 -389.00528 0 671600 -389.00528 -389.00528 -4.1104541e-09 -5.1826067e-09 -4.9743412e-09 -2.1744144e-09 -389.00528 0 671646 -389.00528 -389.00528 -8.6414346e-09 -1.7464133e-08 -9.1011382e-09 6.4096757e-10 -389.00528 0 Loop time of 0.848518 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003164431 -389.005283401 -389.005283401 Force two-norm initial, final = 0.504554 2.49924e-11 Force max component initial, final = 0.393669 2.11784e-11 Final line search alpha, max atom move = 1 2.11784e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71092 | 0.71092 | 0.71092 | 0.0 | 83.78 Neigh | 0.04167 | 0.04167 | 0.04167 | 0.0 | 4.91 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 2.88 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.10 Other | | 0.07049 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 89 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 : 671646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671646 -389.01312 -389.01312 132.06868 174.22157 13.066067 208.91841 -389.01312 0 671700 -389.0139 -389.0139 11.581733 -2.9428554 19.211091 18.476964 -389.0139 0 671800 -389.01394 -389.01394 -0.11892984 1.0582617 -0.071720641 -1.3433305 -389.01394 0 671900 -389.01394 -389.01394 -0.17575373 -1.2262382 0.38939714 0.30957987 -389.01394 0 672000 -389.01394 -389.01394 0.069807977 0.067226902 0.060593637 0.081603392 -389.01394 0 672100 -389.01394 -389.01394 -0.017671288 -0.023895087 -0.016083831 -0.013034945 -389.01394 0 672200 -389.01394 -389.01394 -0.00053377628 -0.00042698341 -0.00096507456 -0.00020927086 -389.01394 0 672300 -389.01394 -389.01394 -2.65977e-05 -3.4799869e-05 -3.3335012e-05 -1.165822e-05 -389.01394 0 672400 -389.01394 -389.01394 1.2388169e-07 -1.5354276e-07 3.1482268e-07 2.1036516e-07 -389.01394 0 672500 -389.01394 -389.01394 7.1937457e-08 4.7367154e-08 9.0225577e-08 7.8219641e-08 -389.01394 0 672591 -389.01394 -389.01394 -7.9021227e-09 -8.4831323e-09 -1.1762081e-08 -3.4611551e-09 -389.01394 0 Loop time of 0.932162 on 1 procs for 945 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 = -389.01312237 -389.013937661 -389.013937661 Force two-norm initial, final = 0.335564 1.83487e-11 Force max component initial, final = 0.253397 1.42716e-11 Final line search alpha, max atom move = 1 1.42716e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80477 | 0.80477 | 0.80477 | 0.0 | 86.33 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 2.31 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.82 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.07844 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 672591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672591 -389.01895 -389.01895 60.0544 93.911226 -6.5988875 92.850861 -389.01895 0 672600 -389.01903 -389.01903 -6.7044947 -11.612838 1.1963151 -9.696961 -389.01903 0 672700 -389.0191 -389.0191 -0.74189939 -1.9691874 -0.5471608 0.29065 -389.0191 0 672800 -389.0191 -389.0191 -0.24938004 -0.021972936 -0.67926208 -0.046905106 -389.0191 0 672900 -389.0191 -389.0191 -0.330528 -0.56296192 -0.13597065 -0.29265142 -389.0191 0 673000 -389.0191 -389.0191 0.004927264 -0.0056182848 0.010695945 0.0097041319 -389.0191 0 673100 -389.0191 -389.0191 0.00024758873 0.0003084178 0.00060765788 -0.00017330949 -389.0191 0 673200 -389.0191 -389.0191 0.00016809751 0.00018469498 0.00016329473 0.00015630282 -389.0191 0 673300 -389.0191 -389.0191 1.594956e-07 -4.9142891e-06 -2.2263092e-06 7.619085e-06 -389.0191 0 673400 -389.0191 -389.0191 3.0689659e-09 2.3008801e-09 1.8821329e-10 6.7178043e-09 -389.0191 0 673465 -389.0191 -389.0191 -4.9302191e-08 -5.5139571e-10 -4.6624203e-08 -1.0073097e-07 -389.0191 0 Loop time of 0.85925 on 1 procs for 874 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 = -389.018945083 -389.019099198 -389.019099198 Force two-norm initial, final = 0.162409 1.35592e-10 Force max component initial, final = 0.113933 1.22208e-10 Final line search alpha, max atom move = 1 1.22208e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75245 | 0.75245 | 0.75245 | 0.0 | 87.57 Neigh | 0.0088253 | 0.0088253 | 0.0088253 | 0.0 | 1.03 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 2.76 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.09 Other | | 0.07329 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673465 -389.01923 -389.01923 -10.705949 11.694733 -24.601493 -19.211087 -389.01923 0 673500 -389.01924 -389.01924 -1.2422064 0.030978099 -3.2916337 -0.46596373 -389.01924 0 673600 -389.01924 -389.01924 -0.5886369 0.071615503 -1.6704566 -0.16706955 -389.01924 0 673700 -389.01924 -389.01924 -0.59657015 -0.18804664 -1.0677816 -0.53388225 -389.01924 0 673800 -389.01924 -389.01924 -0.37889821 -0.24005054 -0.38117651 -0.51546758 -389.01924 0 673900 -389.01924 -389.01924 0.003925948 0.014142264 -0.010513632 0.0081492116 -389.01924 0 674000 -389.01924 -389.01924 -0.00012293189 -7.6803965e-06 -0.0024975322 0.0021364169 -389.01924 0 674100 -389.01924 -389.01924 -3.9127103e-05 -0.00021327792 -5.4838705e-05 0.00015073531 -389.01924 0 674200 -389.01924 -389.01924 6.5601387e-06 6.7812318e-06 8.5843216e-06 4.3148627e-06 -389.01924 0 674259 -389.01924 -389.01924 2.1585424e-07 1.8735205e-07 2.5641195e-07 2.0379872e-07 -389.01924 0 Loop time of 0.782837 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019229916 -389.019238961 -389.019238961 Force two-norm initial, final = 0.0409485 4.58779e-10 Force max component initial, final = 0.0298499 3.11116e-10 Final line search alpha, max atom move = 1 3.11116e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69313 | 0.69313 | 0.69313 | 0.0 | 88.54 Neigh | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Comm | 0.020774 | 0.020774 | 0.020774 | 0.0 | 2.65 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.10 Other | | 0.0672 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674259 -389.01413 -389.01413 -79.505198 -69.589329 -42.118428 -126.80784 -389.01413 0 674300 -389.01442 -389.01442 -11.385089 -3.2872691 -13.744509 -17.123488 -389.01442 0 674400 -389.01445 -389.01445 -3.1564111 -5.9949051 0.6247152 -4.0990435 -389.01445 0 674500 -389.01445 -389.01445 -1.0399815 -1.1163384 -2.0650348 0.061428781 -389.01445 0 674600 -389.01445 -389.01445 -0.97270517 -0.0077191041 -1.1661357 -1.7442608 -389.01445 0 674700 -389.01445 -389.01445 -0.0053307751 -0.0012570549 -0.0032679922 -0.011467278 -389.01445 0 674800 -389.01445 -389.01445 -2.804578e-05 -0.00012165312 0.00019854574 -0.00016102996 -389.01445 0 674900 -389.01445 -389.01445 -9.5634424e-05 -6.9913322e-05 -0.00011102178 -0.00010596817 -389.01445 0 675000 -389.01445 -389.01445 -8.466995e-09 1.3675302e-07 -1.1787746e-07 -4.4276548e-08 -389.01445 0 675093 -389.01445 -389.01445 -4.4603332e-09 -8.7914953e-10 -4.9072781e-09 -7.594572e-09 -389.01445 0 Loop time of 0.839949 on 1 procs for 834 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 = -389.014134079 -389.014449536 -389.014449536 Force two-norm initial, final = 0.186545 2.1819e-11 Force max component initial, final = 0.153857 9.21452e-12 Final line search alpha, max atom move = 1 9.21452e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72293 | 0.72293 | 0.72293 | 0.0 | 86.07 Neigh | 0.022037 | 0.022037 | 0.022037 | 0.0 | 2.62 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 2.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.07092 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 675093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675093 -389.00532 -389.00532 -146.84522 -147.88617 -60.094136 -232.55536 -389.00532 0 675100 -389.00593 -389.00593 -2.4761832 7.0841539 -1.5947877 -12.917916 -389.00593 0 675200 -389.00642 -389.00642 2.5894194 1.0739909 3.7248894 2.969378 -389.00642 0 675300 -389.00642 -389.00642 2.1143023 0.83492012 1.5668879 3.9410987 -389.00642 0 675400 -389.00643 -389.00643 1.3322697 1.2925662 0.042400037 2.6618429 -389.00643 0 675500 -389.00643 -389.00643 2.0728531 1.8617563 2.452554 1.904249 -389.00643 0 675600 -389.00643 -389.00643 0.00076942977 0.00039184602 0.0027854252 -0.00086898189 -389.00643 0 675700 -389.00643 -389.00643 0.00043123072 0.00074994893 0.00029095702 0.00025278621 -389.00643 0 675800 -389.00643 -389.00643 -3.4686595e-07 6.123204e-06 1.6019486e-05 -2.3183287e-05 -389.00643 0 675900 -389.00643 -389.00643 3.1742391e-08 2.5925099e-08 2.7034711e-08 4.2267362e-08 -389.00643 0 675995 -389.00643 -389.00643 1.7236392e-09 2.0110351e-09 1.7487295e-09 1.4111532e-09 -389.00643 0 Loop time of 0.890095 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005319275 -389.006430249 -389.006430249 Force two-norm initial, final = 0.348944 3.87592e-12 Force max component initial, final = 0.282119 2.43909e-12 Final line search alpha, max atom move = 1 2.43909e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76653 | 0.76653 | 0.76653 | 0.0 | 86.12 Neigh | 0.024814 | 0.024814 | 0.024814 | 0.0 | 2.79 Comm | 0.024602 | 0.024602 | 0.024602 | 0.0 | 2.76 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.09 Other | | 0.07309 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 675995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675995 -388.99611 -388.99611 -212.14432 -218.90791 -78.841586 -338.68346 -388.99611 0 676000 -388.99723 -388.99723 114.43819 313.05937 -262.56519 292.82039 -388.99723 0 676100 -388.9986 -388.9986 1.9596901 8.6574686 -2.6611687 -0.11722978 -388.9986 0 676200 -388.99863 -388.99863 0.0075934151 -0.11153813 0.27527226 -0.14095388 -388.99863 0 676300 -388.99863 -388.99863 -0.08802103 -0.18745854 -0.068486205 -0.0081183483 -388.99863 0 676400 -388.99863 -388.99863 -6.9217763e-05 -0.00027235897 0.00013910842 -7.440274e-05 -388.99863 0 676500 -388.99863 -388.99863 4.2181401e-08 4.3445248e-08 4.7983991e-08 3.5114963e-08 -388.99863 0 676557 -388.99863 -388.99863 9.2907584e-09 3.8262984e-08 4.4948399e-09 -1.4885549e-08 -388.99863 0 Loop time of 0.586962 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996108718 -388.998634881 -388.998634881 Force two-norm initial, final = 0.508376 5.31505e-11 Force max component initial, final = 0.410745 4.63883e-11 Final line search alpha, max atom move = 1 4.63883e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49037 | 0.49037 | 0.49037 | 0.0 | 83.54 Neigh | 0.030169 | 0.030169 | 0.030169 | 0.0 | 5.14 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 2.92 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.04861 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 676557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676557 -388.99168 -388.99168 -275.14689 -279.40779 -99.390842 -446.64204 -388.99168 0 676600 -388.99584 -388.99584 -69.535403 -42.118938 -115.63478 -50.852487 -388.99584 0 676700 -388.99638 -388.99638 5.4343946 4.8985445 5.96403 5.4406094 -388.99638 0 676800 -388.99641 -388.99641 -1.1212121 -0.49533914 -2.27862 -0.58967733 -388.99641 0 676900 -388.99641 -388.99641 -1.0904017 -0.23233325 -1.5670799 -1.4717918 -388.99641 0 677000 -388.99641 -388.99641 0.40983831 0.13085516 0.36699028 0.7316695 -388.99641 0 677100 -388.99641 -388.99641 0.15350009 0.33678217 0.25424689 -0.13052879 -388.99641 0 677200 -388.99641 -388.99641 0.12361838 0.043704926 0.21166147 0.11548875 -388.99641 0 677300 -388.99641 -388.99641 -0.052070011 -0.1122759 -0.036490707 -0.0074434299 -388.99641 0 677400 -388.99641 -388.99641 -2.7698787e-07 3.944748e-05 2.7754604e-05 -6.8033047e-05 -388.99641 0 677500 -388.99641 -388.99641 1.2591932e-06 1.6838754e-05 2.9753223e-06 -1.6036497e-05 -388.99641 0 677600 -388.99641 -388.99641 8.962161e-08 6.6213586e-07 -1.5639793e-07 -2.368731e-07 -388.99641 0 677700 -388.99641 -388.99641 -9.4959225e-08 -9.1702896e-08 -1.4101277e-07 -5.2162013e-08 -388.99641 0 677740 -388.99641 -388.99641 3.4005372e-09 7.8553498e-09 6.7754952e-09 -4.4292333e-09 -388.99641 0 Loop time of 1.22063 on 1 procs for 1183 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 = -388.991683863 -388.996414695 -388.996414695 Force two-norm initial, final = 0.66367 1.38005e-11 Force max component initial, final = 0.541427 9.51761e-12 Final line search alpha, max atom move = 1 9.51761e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 84.12 Neigh | 0.057721 | 0.057721 | 0.057721 | 0.0 | 4.73 Comm | 0.035423 | 0.035423 | 0.035423 | 0.0 | 2.90 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.09 Other | | 0.09928 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 125 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 : 677740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677740 -388.99905 -388.99905 -333.38976 -324.28889 -122.03533 -553.84505 -388.99905 0 677800 -389.00634 -389.00634 -5.5903019 -6.3791582 -4.1345278 -6.2572197 -389.00634 0 677900 -389.00672 -389.00672 2.3375536 5.1261742 1.1251995 0.76128721 -389.00672 0 678000 -389.00673 -389.00673 -0.37510453 -0.36160159 -0.34488899 -0.41882302 -389.00673 0 678100 -389.00673 -389.00673 -0.00073689709 0.010380176 0.00011086191 -0.012701729 -389.00673 0 678200 -389.00673 -389.00673 -0.0001374147 -0.00013736292 -0.0001086979 -0.00016618328 -389.00673 0 678300 -389.00673 -389.00673 -2.7508007e-06 -2.4319574e-05 1.6072965e-06 1.4459875e-05 -389.00673 0 678400 -389.00673 -389.00673 -7.4735739e-07 -8.2843162e-07 -6.7066998e-07 -7.4297057e-07 -389.00673 0 678500 -389.00673 -389.00673 -6.1272262e-09 -2.0116262e-08 5.0364739e-09 -3.30189e-09 -389.00673 0 678600 -389.00673 -389.00673 -2.8870634e-09 5.743185e-10 -4.6292159e-09 -4.6062928e-09 -389.00673 0 678685 -389.00673 -389.00673 9.5615141e-10 -4.6882186e-10 8.8315108e-10 2.454125e-09 -389.00673 0 Loop time of 0.980041 on 1 procs for 945 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 = -388.999049681 -389.006731702 -389.006731702 Force two-norm initial, final = 0.809352 3.32153e-12 Force max component initial, final = 0.67095 2.97304e-12 Final line search alpha, max atom move = 1 2.97304e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83002 | 0.83002 | 0.83002 | 0.0 | 84.69 Neigh | 0.041119 | 0.041119 | 0.041119 | 0.0 | 4.20 Comm | 0.027414 | 0.027414 | 0.027414 | 0.0 | 2.80 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.09 Other | | 0.08044 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 89 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 : 678685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678685 -389.02589 -389.02589 -378.0714 -344.72199 -143.47331 -646.01892 -389.02589 0 678700 -389.03305 -389.03305 302.53282 515.68525 26.231685 365.68153 -389.03305 0 678800 -389.03638 -389.03638 -0.77164755 -3.506438 -2.5890176 3.7805129 -389.03638 0 678900 -389.03643 -389.03643 -0.62857439 -0.52921678 -0.48055168 -0.87595472 -389.03643 0 679000 -389.03643 -389.03643 -0.89127724 -1.0437807 -0.67169268 -0.95835838 -389.03643 0 679100 -389.03643 -389.03643 -0.31458931 -0.0059767868 -0.59250298 -0.34528815 -389.03643 0 679200 -389.03643 -389.03643 -0.1663082 -0.30807033 -0.12177123 -0.069083028 -389.03643 0 679300 -389.03643 -389.03643 -0.35240548 -0.38150518 -0.46866494 -0.20704632 -389.03643 0 679400 -389.03643 -389.03643 -0.10212234 -0.21124937 -0.039517964 -0.055599673 -389.03643 0 679500 -389.03643 -389.03643 0.0033304458 0.02184563 0.035630536 -0.047484829 -389.03643 0 679600 -389.03643 -389.03643 2.0279335e-06 -8.2179712e-07 1.0284057e-05 -3.3784592e-06 -389.03643 0 679700 -389.03643 -389.03643 5.7966768e-08 -5.1109357e-07 -2.8865979e-07 9.7365365e-07 -389.03643 0 679800 -389.03643 -389.03643 2.1351243e-08 7.3588542e-08 -4.1894475e-08 3.2359663e-08 -389.03643 0 679803 -389.03643 -389.03643 -7.0217406e-09 -1.1353498e-08 4.292565e-10 -1.014098e-08 -389.03643 0 Loop time of 1.12131 on 1 procs for 1118 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 = -389.025889781 -389.036432221 -389.036432221 Force two-norm initial, final = 0.925388 2.25633e-11 Force max component initial, final = 0.781959 1.37305e-11 Final line search alpha, max atom move = 1 1.37305e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.947 | 0.947 | 0.947 | 0.0 | 84.45 Neigh | 0.049776 | 0.049776 | 0.049776 | 0.0 | 4.44 Comm | 0.032246 | 0.032246 | 0.032246 | 0.0 | 2.88 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.09 Other | | 0.09096 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 679803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679803 -389.07695 -389.07695 -398.04364 -332.78063 -158.34256 -703.00775 -389.07695 0 679900 -389.08872 -389.08872 6.4131623 5.2617189 14.000962 -0.023194397 -389.08872 0 680000 -389.08881 -389.08881 -0.5476028 0.26173456 -0.60618869 -1.2983543 -389.08881 0 680100 -389.08882 -389.08882 0.35952634 0.1097633 0.25606535 0.71275038 -389.08882 0 680200 -389.08882 -389.08882 0.011488394 0.0014459619 0.078064424 -0.045045203 -389.08882 0 680300 -389.08882 -389.08882 -0.00028939225 -0.00038228526 -0.00030238771 -0.00018350378 -389.08882 0 680400 -389.08882 -389.08882 -1.5785756e-06 3.3861992e-05 -8.2916593e-06 -3.030606e-05 -389.08882 0 680500 -389.08882 -389.08882 -5.5483978e-08 5.0053201e-07 -1.4828714e-06 8.1588747e-07 -389.08882 0 680600 -389.08882 -389.08882 1.0084017e-09 2.5801527e-09 -8.7742969e-10 1.3224821e-09 -389.08882 0 680646 -389.08882 -389.08882 2.4930708e-09 5.6419541e-09 2.760303e-09 -9.2304472e-10 -389.08882 0 Loop time of 0.856475 on 1 procs for 843 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 = -389.076953967 -389.088818828 -389.088818828 Force two-norm initial, final = 0.985616 8.30454e-12 Force max component initial, final = 0.850108 6.81581e-12 Final line search alpha, max atom move = 1 6.81581e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71444 | 0.71444 | 0.71444 | 0.0 | 83.42 Neigh | 0.046533 | 0.046533 | 0.046533 | 0.0 | 5.43 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 2.88 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.06986 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 105 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680646 -389.15012 -389.15012 -387.31368 -289.35518 -161.90382 -710.68202 -389.15012 0 680700 -389.16012 -389.16012 -36.82007 -171.1267 229.70118 -169.03469 -389.16012 0 680800 -389.16108 -389.16108 31.675433 38.020962 37.537309 19.468029 -389.16108 0 680900 -389.16109 -389.16109 0.40803376 0.64776918 0.45861131 0.11772077 -389.16109 0 681000 -389.1611 -389.1611 -0.24785032 -0.28984472 0.15692866 -0.61063489 -389.1611 0 681100 -389.1611 -389.1611 0.019209882 0.023305081 -0.049160872 0.083485438 -389.1611 0 681200 -389.1611 -389.1611 0.00057132975 0.00050791189 0.00059724141 0.00060883594 -389.1611 0 681300 -389.1611 -389.1611 -1.4578133e-07 4.0623883e-08 4.8414255e-08 -5.2638212e-07 -389.1611 0 681400 -389.1611 -389.1611 6.4304262e-10 2.9598101e-08 2.5123626e-08 -5.2792598e-08 -389.1611 0 681500 -389.1611 -389.1611 -1.5065554e-08 -1.9969288e-08 2.5118789e-09 -2.7739253e-08 -389.1611 0 681515 -389.1611 -389.1611 2.199713e-08 2.0225386e-08 1.8739871e-08 2.7026134e-08 -389.1611 0 Loop time of 0.886094 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 = -389.150119885 -389.161096191 -389.161096191 Force two-norm initial, final = 0.974829 4.68801e-11 Force max component initial, final = 0.858529 3.26529e-11 Final line search alpha, max atom move = 1 3.26529e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74886 | 0.74886 | 0.74886 | 0.0 | 84.51 Neigh | 0.038042 | 0.038042 | 0.038042 | 0.0 | 4.29 Comm | 0.025127 | 0.025127 | 0.025127 | 0.0 | 2.84 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.07301 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 681515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681515 -389.23655 -389.23655 -350.36429 -228.182 -152.84071 -670.07016 -389.23655 0 681600 -389.24471 -389.24471 -32.925835 -54.675453 -53.245169 9.1431173 -389.24471 0 681700 -389.24513 -389.24513 -4.3326916 -0.90453155 -9.2984973 -2.795046 -389.24513 0 681800 -389.24518 -389.24518 1.1392241 0.77029883 -0.32267311 2.9700467 -389.24518 0 681900 -389.24518 -389.24518 0.012530957 -0.48282215 0.4719894 0.048425623 -389.24518 0 682000 -389.24518 -389.24518 0.40045468 0.19999331 0.41933603 0.58203469 -389.24518 0 682100 -389.24518 -389.24518 0.096419402 0.097356542 0.096510441 0.095391223 -389.24518 0 682200 -389.24518 -389.24518 0.052183905 -0.015034185 0.12805862 0.043527282 -389.24518 0 682297 -389.24518 -389.24518 -0.0024872397 -0.0078201679 -0.00060107706 0.00095952583 -389.24518 0 Loop time of 0.863847 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236553208 -389.245178135 -389.245178135 Force two-norm initial, final = 0.9006 1.03259e-05 Force max component initial, final = 0.808739 9.43019e-06 Final line search alpha, max atom move = 1 9.43019e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68154 | 0.68154 | 0.68154 | 0.0 | 78.90 Neigh | 0.088153 | 0.088153 | 0.088153 | 0.0 | 10.20 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 3.11 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.06638 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 195 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 : 682297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682297 -389.32481 -389.32481 -298.24302 -167.19337 -133.46473 -594.07096 -389.32481 0 682300 -389.32525 -389.32525 355.8384 256.40465 230.39055 580.72 -389.32525 0 682400 -389.33072 -389.33072 -4.5611834 -14.610139 1.785783 -0.85919456 -389.33072 0 682500 -389.33077 -389.33077 -2.0368097 1.5982071 0.28842918 -7.9970653 -389.33077 0 682600 -389.33077 -389.33077 0.0088970361 0.44072623 -0.73056643 0.31653131 -389.33077 0 682700 -389.33077 -389.33077 0.032554165 0.042142112 -0.009546571 0.065066955 -389.33077 0 682800 -389.33077 -389.33077 -0.035631189 -0.02826518 -0.18276505 0.10413667 -389.33077 0 682900 -389.33077 -389.33077 0.020996515 0.044243902 0.011505228 0.0072404162 -389.33077 0 683000 -389.33077 -389.33077 0.00041667573 -0.007693 -0.003838396 0.012781423 -389.33077 0 683100 -389.33077 -389.33077 -1.4850644e-05 -0.0003516049 -0.00027447061 0.00058152358 -389.33077 0 683200 -389.33077 -389.33077 -2.6715827e-07 -5.1674203e-07 -2.1879431e-06 1.9032103e-06 -389.33077 0 683300 -389.33077 -389.33077 -1.9825785e-08 -1.3550209e-08 9.5416016e-09 -5.5468748e-08 -389.33077 0 683350 -389.33077 -389.33077 -1.143427e-08 -4.4970288e-09 -1.1690842e-08 -1.8114939e-08 -389.33077 0 Loop time of 1.11967 on 1 procs for 1053 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324814384 -389.330769152 -389.330769152 Force two-norm initial, final = 0.784808 3.86715e-11 Force max component initial, final = 0.716483 2.1852e-11 Final line search alpha, max atom move = 1 2.1852e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93926 | 0.93926 | 0.93926 | 0.0 | 83.89 Neigh | 0.053591 | 0.053591 | 0.053591 | 0.0 | 4.79 Comm | 0.032126 | 0.032126 | 0.032126 | 0.0 | 2.87 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.09 Other | | 0.09343 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 683350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683350 -389.40456 -389.40456 -241.76643 -119.83652 -107.58891 -497.87386 -389.40456 0 683400 -389.40792 -389.40792 17.520831 26.571931 -12.38074 38.371301 -389.40792 0 683500 -389.40822 -389.40822 -17.635088 -11.351186 -21.279668 -20.274411 -389.40822 0 683600 -389.40822 -389.40822 1.629369 2.0299615 1.2902826 1.5678631 -389.40822 0 683700 -389.40822 -389.40822 -0.80245514 -0.7662276 -0.59902099 -1.0421168 -389.40822 0 683800 -389.40822 -389.40822 -0.16168599 -0.11012364 -0.24379836 -0.13113597 -389.40822 0 683900 -389.40822 -389.40822 -0.14431486 -0.14568088 -0.060389895 -0.22687381 -389.40822 0 684000 -389.40822 -389.40822 -0.095106757 -0.15466522 -0.064774224 -0.065880829 -389.40822 0 684100 -389.40822 -389.40822 0.005675637 0.057325282 0.0057013042 -0.045999675 -389.40822 0 684200 -389.40822 -389.40822 -8.9225971e-05 -0.0008465057 0.0011931185 -0.00061429073 -389.40822 0 684300 -389.40822 -389.40822 -4.3495447e-05 -8.5187311e-05 3.3965411e-05 -7.9264441e-05 -389.40822 0 684400 -389.40822 -389.40822 -2.9382787e-06 -3.0319857e-06 -2.7324259e-06 -3.0504247e-06 -389.40822 0 684500 -389.40822 -389.40822 -1.9567284e-09 -1.7013888e-09 -3.6563545e-09 -5.1244189e-10 -389.40822 0 684521 -389.40822 -389.40822 -8.1557739e-10 2.7157364e-10 -2.8084437e-09 9.0137908e-11 -389.40822 0 Loop time of 1.20736 on 1 procs for 1171 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404561585 -389.408224925 -389.408224925 Force two-norm initial, final = 0.649101 5.16907e-12 Force max component initial, final = 0.600123 3.38371e-12 Final line search alpha, max atom move = 1 3.38371e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 85.06 Neigh | 0.043846 | 0.043846 | 0.043846 | 0.0 | 3.63 Comm | 0.034577 | 0.034577 | 0.034577 | 0.0 | 2.86 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.10 Other | | 0.1005 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 684521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684521 -389.46821 -389.46821 -187.34682 -91.410983 -78.875101 -391.75437 -389.46821 0 684600 -389.47012 -389.47012 -11.645446 2.4416964 -24.052949 -13.325085 -389.47012 0 684700 -389.47017 -389.47017 3.0815076 5.4622792 2.4646326 1.317611 -389.47017 0 684800 -389.47017 -389.47017 3.4762567 2.2331175 2.583063 5.6125896 -389.47017 0 684900 -389.47018 -389.47018 -0.14412977 -0.91819823 -2.028088 2.513897 -389.47018 0 685000 -389.47018 -389.47018 -0.006454099 -0.022792048 -0.023897234 0.027326985 -389.47018 0 685100 -389.47018 -389.47018 -0.00054361824 1.6764022e-06 0.0036846777 -0.0053172088 -389.47018 0 685168 -389.47018 -389.47018 -1.0019307e-05 -1.3469788e-05 -2.6150739e-05 9.5626077e-06 -389.47018 0 Loop time of 0.676874 on 1 procs for 647 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468214087 -389.470181421 -389.470181421 Force two-norm initial, final = 0.506665 6.2687e-08 Force max component initial, final = 0.472011 3.14974e-08 Final line search alpha, max atom move = 1 3.14974e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55829 | 0.55829 | 0.55829 | 0.0 | 82.48 Neigh | 0.044136 | 0.044136 | 0.044136 | 0.0 | 6.52 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 2.94 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.09 Other | | 0.05385 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 685168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685168 -389.51115 -389.51115 -133.82084 -73.587211 -50.024652 -277.85067 -389.51115 0 685200 -389.51187 -389.51187 28.695156 40.999502 17.182979 27.902987 -389.51187 0 685300 -389.51199 -389.51199 -0.55368604 1.9698998 3.7997078 -7.4306657 -389.51199 0 685400 -389.51199 -389.51199 -0.066802529 -0.074777697 -0.043236446 -0.082393444 -389.51199 0 685475 -389.51199 -389.51199 0.020887991 0.033102818 -0.0017970095 0.031358164 -389.51199 0 Loop time of 0.327925 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511147604 -389.511989193 -389.511989193 Force two-norm initial, final = 0.358696 7.57897e-05 Force max component initial, final = 0.334671 3.98615e-05 Final line search alpha, max atom move = 1 3.98615e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26512 | 0.26512 | 0.26512 | 0.0 | 80.85 Neigh | 0.026736 | 0.026736 | 0.026736 | 0.0 | 8.15 Comm | 0.0099225 | 0.0099225 | 0.0099225 | 0.0 | 3.03 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.10 Other | | 0.02577 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 685475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685475 -389.53145 -389.53145 -79.661912 -54.835906 -23.228784 -160.92105 -389.53145 0 685500 -389.53163 -389.53163 9.7541918 4.4034309 11.992795 12.86635 -389.53163 0 685600 -389.53167 -389.53167 -0.24234039 -2.7596964 2.0627989 -0.030123726 -389.53167 0 685700 -389.53167 -389.53167 -0.1479294 -0.14246741 -0.10901359 -0.19230722 -389.53167 0 685800 -389.53167 -389.53167 -0.0072087679 -0.0048820867 -0.038448707 0.02170449 -389.53167 0 685900 -389.53167 -389.53167 -1.0288748e-05 4.2374325e-06 5.9128974e-06 -4.1016573e-05 -389.53167 0 686000 -389.53167 -389.53167 -4.7030299e-09 1.1741895e-07 -6.2133081e-07 4.8980277e-07 -389.53167 0 686100 -389.53167 -389.53167 -1.468426e-08 -1.5544205e-08 -1.8504497e-08 -1.0004077e-08 -389.53167 0 686200 -389.53167 -389.53167 -2.7949808e-09 2.2709291e-09 -6.5837843e-09 -4.0720873e-09 -389.53167 0 686257 -389.53167 -389.53167 -2.2622644e-09 -2.3211909e-09 -3.2173149e-09 -1.2482875e-09 -389.53167 0 Loop time of 0.773125 on 1 procs for 782 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 = -389.53144994 -389.531669966 -389.531669966 Force two-norm initial, final = 0.209219 5.1995e-12 Force max component initial, final = 0.19379 3.87385e-12 Final line search alpha, max atom move = 1 3.87385e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6637 | 0.6637 | 0.6637 | 0.0 | 85.85 Neigh | 0.023997 | 0.023997 | 0.023997 | 0.0 | 3.10 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 2.78 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.06307 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 60 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 : 686257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686257 -389.52973 -389.52973 -22.959389 -25.739796 0.2491129 -43.387483 -389.52973 0 686300 -389.52974 -389.52974 1.1686441 -1.2847568 2.2838579 2.5068313 -389.52974 0 686400 -389.52974 -389.52974 1.6160874 2.4668144 2.0147933 0.36665458 -389.52974 0 686500 -389.52974 -389.52974 0.3869557 0.66027602 -0.14659131 0.64718238 -389.52974 0 686600 -389.52974 -389.52974 0.30702493 0.20502896 0.55000079 0.16604503 -389.52974 0 686700 -389.52974 -389.52974 0.061861824 0.12179965 0.030958291 0.032827533 -389.52974 0 686800 -389.52974 -389.52974 0.011566404 0.026632154 -0.0046424963 0.012709553 -389.52974 0 686900 -389.52974 -389.52974 0.00055596333 0.000561278 0.000757536 0.00034907599 -389.52974 0 687000 -389.52974 -389.52974 -0.0003202826 -0.0014852628 -3.2152064e-05 0.00055656702 -389.52974 0 687100 -389.52974 -389.52974 1.2047943e-06 1.023208e-06 1.2764121e-06 1.3147627e-06 -389.52974 0 687146 -389.52974 -389.52974 -1.3969875e-09 -2.5943869e-09 -2.2346063e-09 6.3803061e-10 -389.52974 0 Loop time of 0.872026 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.529726737 -389.529737958 -389.529737958 Force two-norm initial, final = 0.0613555 5.82343e-12 Force max component initial, final = 0.0522436 3.12389e-12 Final line search alpha, max atom move = 1 3.12389e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77188 | 0.77188 | 0.77188 | 0.0 | 88.52 Neigh | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 2.79 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.074 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687146 -389.50869 -389.50869 32.064304 9.9423031 18.353448 67.897162 -389.50869 0 687200 -389.50881 -389.50881 5.4750902 7.5912948 6.1184296 2.7155461 -389.50881 0 687300 -389.50881 -389.50881 0.44427365 0.051754418 0.74924433 0.53182221 -389.50881 0 687400 -389.50881 -389.50881 0.97546825 1.2407094 1.4221791 0.26351633 -389.50881 0 687500 -389.50881 -389.50881 -0.11666117 0.2615892 -0.47655262 -0.13502008 -389.50881 0 687600 -389.50881 -389.50881 0.017098388 0.017278172 0.014657732 0.01935926 -389.50881 0 687700 -389.50881 -389.50881 -1.8120328e-05 -7.4981219e-06 -3.4199612e-05 -1.2663251e-05 -389.50881 0 687800 -389.50881 -389.50881 -1.3661073e-07 1.9009176e-06 -1.0304872e-06 -1.2802626e-06 -389.50881 0 687900 -389.50881 -389.50881 1.7973605e-08 1.4711626e-08 1.655547e-08 2.265372e-08 -389.50881 0 687941 -389.50881 -389.50881 2.3839589e-09 1.9399962e-09 2.8576685e-09 2.354212e-09 -389.50881 0 Loop time of 0.775688 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 = -389.508688422 -389.508814849 -389.508814849 Force two-norm initial, final = 0.0932385 6.97524e-12 Force max component initial, final = 0.0817536 3.44106e-12 Final line search alpha, max atom move = 1 3.44106e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67797 | 0.67797 | 0.67797 | 0.0 | 87.40 Neigh | 0.010859 | 0.010859 | 0.010859 | 0.0 | 1.40 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 2.68 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.06512 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 687941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687941 -389.47271 -389.47271 80.935798 46.090056 29.933706 166.78363 -389.47271 0 688000 -389.47315 -389.47315 -0.2106931 -3.3102283 -2.822299 5.500448 -389.47315 0 688100 -389.47317 -389.47317 2.3975831 2.2206809 0.56863951 4.403429 -389.47317 0 688200 -389.47317 -389.47317 0.046731306 0.080291445 0.067899679 -0.0079972058 -389.47317 0 688300 -389.47317 -389.47317 0.089867528 0.09913968 0.11999652 0.050466389 -389.47317 0 688400 -389.47317 -389.47317 0.0013425008 0.0038060085 0.0003645653 -0.00014307139 -389.47317 0 688500 -389.47317 -389.47317 1.5504066e-07 -4.0036961e-07 1.5382685e-06 -6.727769e-07 -389.47317 0 688600 -389.47317 -389.47317 -1.405953e-08 -2.1883856e-10 -5.1945184e-08 9.9854337e-09 -389.47317 0 688654 -389.47317 -389.47317 5.9387136e-10 1.7195353e-09 5.1186473e-10 -4.4978592e-10 -389.47317 0 Loop time of 0.73997 on 1 procs for 713 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 = -389.47271416 -389.473169607 -389.473169607 Force two-norm initial, final = 0.220466 7.68026e-12 Force max component initial, final = 0.200831 2.07085e-12 Final line search alpha, max atom move = 1 2.07085e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6302 | 0.6302 | 0.6302 | 0.0 | 85.17 Neigh | 0.026536 | 0.026536 | 0.026536 | 0.0 | 3.59 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 2.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.06139 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 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 : 688654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688654 -389.42721 -389.42721 120.93463 78.919146 35.57486 248.30987 -389.42721 0 688700 -389.42804 -389.42804 1.7600826 5.7525232 3.5709282 -4.0432035 -389.42804 0 688800 -389.42809 -389.42809 -0.050736051 -0.065715976 0.019056049 -0.10554822 -389.42809 0 688900 -389.42809 -389.42809 -0.56494552 -0.27217747 -0.89727894 -0.52538014 -389.42809 0 689000 -389.42809 -389.42809 -0.28547192 -0.4321662 -0.16347398 -0.26077558 -389.42809 0 689100 -389.42809 -389.42809 -0.0079575976 -0.0082948838 -0.010850301 -0.0047276084 -389.42809 0 689200 -389.42809 -389.42809 -7.5304449e-05 -9.6055548e-05 -0.00013917921 9.3214135e-06 -389.42809 0 689300 -389.42809 -389.42809 -0.00010468933 2.3667217e-05 -0.00024088042 -9.68548e-05 -389.42809 0 689400 -389.42809 -389.42809 5.9039942e-06 5.4410362e-06 6.4305875e-06 5.8403591e-06 -389.42809 0 689500 -389.42809 -389.42809 6.4493207e-09 7.6185684e-10 1.129704e-08 7.2890657e-09 -389.42809 0 689558 -389.42809 -389.42809 2.0020257e-09 1.723228e-09 2.3670438e-09 1.9158054e-09 -389.42809 0 Loop time of 0.906171 on 1 procs for 904 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427213904 -389.428091452 -389.428091452 Force two-norm initial, final = 0.326793 5.43122e-12 Force max component initial, final = 0.299037 2.85146e-12 Final line search alpha, max atom move = 1 2.85146e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77292 | 0.77292 | 0.77292 | 0.0 | 85.30 Neigh | 0.032444 | 0.032444 | 0.032444 | 0.0 | 3.58 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 2.82 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.09 Other | | 0.07423 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 689558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689558 -389.37793 -389.37793 150.8266 106.00928 36.914359 309.55615 -389.37793 0 689600 -389.37906 -389.37906 -10.407412 -46.898283 43.87841 -28.202361 -389.37906 0 689700 -389.37921 -389.37921 0.84028733 -0.09787654 -1.6025634 4.2213019 -389.37921 0 689800 -389.37921 -389.37921 -0.076139154 -0.1552419 0.3534977 -0.42667327 -389.37921 0 689900 -389.37921 -389.37921 -0.10330103 0.074704782 0.10958001 -0.49418787 -389.37921 0 690000 -389.37921 -389.37921 0.050943105 0.061024487 -0.01335009 0.10515492 -389.37921 0 690100 -389.37921 -389.37921 0.0034262321 0.0010343989 0.0014618322 0.0077824652 -389.37921 0 690200 -389.37921 -389.37921 0.0011952636 -0.0064739637 0.0075467876 0.0025129669 -389.37921 0 690300 -389.37921 -389.37921 1.6741655e-05 -0.00061849946 0.00063357507 3.514936e-05 -389.37921 0 690380 -389.37921 -389.37921 2.7128818e-07 2.2016311e-07 4.1930441e-07 1.7439702e-07 -389.37921 0 Loop time of 0.820607 on 1 procs for 822 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 = -389.377933918 -389.37920812 -389.37920812 Force two-norm initial, final = 0.406951 7.59933e-10 Force max component initial, final = 0.372867 5.05269e-10 Final line search alpha, max atom move = 1 5.05269e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70108 | 0.70108 | 0.70108 | 0.0 | 85.43 Neigh | 0.027619 | 0.027619 | 0.027619 | 0.0 | 3.37 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 2.82 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.10 Other | | 0.0678 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 690380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690380 -389.33029 -389.33029 169.93741 125.07093 35.819915 348.92138 -389.33029 0 690400 -389.33156 -389.33156 136.77204 121.35153 155.57686 133.38773 -389.33156 0 690500 -389.33182 -389.33182 4.4607838 3.8765664 4.1837137 5.3220714 -389.33182 0 690600 -389.33183 -389.33183 0.3334534 0.41722097 0.48106729 0.10207194 -389.33183 0 690700 -389.33183 -389.33183 0.10710414 0.10568743 0.14570384 0.069921147 -389.33183 0 690800 -389.33183 -389.33183 0.0013518782 0.016210909 -0.030853559 0.018698284 -389.33183 0 690900 -389.33183 -389.33183 0.00021255676 -8.5326662e-05 0.00037925966 0.0003437373 -389.33183 0 691000 -389.33183 -389.33183 3.9049395e-08 6.9066064e-07 -2.3776377e-06 1.8041253e-06 -389.33183 0 691100 -389.33183 -389.33183 -4.3810821e-08 -5.5428767e-07 -7.5142407e-07 1.1742793e-06 -389.33183 0 691200 -389.33183 -389.33183 7.786773e-09 -1.9831949e-10 8.948341e-09 1.4610297e-08 -389.33183 0 691212 -389.33183 -389.33183 -2.5296071e-09 -3.4287928e-09 -4.7845246e-09 6.2449619e-10 -389.33183 0 Loop time of 0.860229 on 1 procs for 832 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 = -389.330286679 -389.331825155 -389.331825155 Force two-norm initial, final = 0.458292 7.85787e-12 Force max component initial, final = 0.420389 5.76739e-12 Final line search alpha, max atom move = 1 5.76739e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7306 | 0.7306 | 0.7306 | 0.0 | 84.93 Neigh | 0.030994 | 0.030994 | 0.030994 | 0.0 | 3.60 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 2.86 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.07295 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 691212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691212 -389.28872 -389.28872 176.41196 132.5687 33.393241 363.27393 -389.28872 0 691300 -389.29026 -389.29026 -1.265555 29.914986 -14.414268 -19.297383 -389.29026 0 691400 -389.2903 -389.2903 -2.8654503 -3.0024066 -2.8858073 -2.7081368 -389.2903 0 691500 -389.2903 -389.2903 -0.27488309 -0.54422468 -0.64193974 0.36151516 -389.2903 0 691600 -389.2903 -389.2903 0.00037952836 0.092171785 -0.055764403 -0.035268798 -389.2903 0 691700 -389.2903 -389.2903 0.00030568204 0.00041840746 2.4528288e-05 0.00047411036 -389.2903 0 691800 -389.2903 -389.2903 1.0933177e-07 7.2414376e-07 -3.0489322e-08 -3.6565913e-07 -389.2903 0 691834 -389.2903 -389.2903 1.9738127e-06 1.3261562e-06 2.3752222e-06 2.2200597e-06 -389.2903 0 Loop time of 0.658705 on 1 procs for 622 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 = -389.288723331 -389.290299628 -389.290299628 Force two-norm initial, final = 0.475944 4.41427e-09 Force max component initial, final = 0.43781 2.86414e-09 Final line search alpha, max atom move = 1 2.86414e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5464 | 0.5464 | 0.5464 | 0.0 | 82.95 Neigh | 0.038773 | 0.038773 | 0.038773 | 0.0 | 5.89 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 2.92 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.09 Other | | 0.05355 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 691834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691834 -389.25623 -389.25623 168.50224 124.76648 30.398187 350.34205 -389.25623 0 691900 -389.25745 -389.25745 11.183204 6.953118 9.4371381 17.159355 -389.25745 0 692000 -389.25758 -389.25758 -0.54387003 -0.22585694 -0.91051408 -0.49523906 -389.25758 0 692100 -389.25758 -389.25758 -0.50227676 -0.80638287 -0.21353487 -0.48691255 -389.25758 0 692200 -389.25758 -389.25758 -0.099686602 -1.1698757 0.060301259 0.81051466 -389.25758 0 692300 -389.25758 -389.25758 -0.054704485 -0.23184935 0.057925841 0.0098100517 -389.25758 0 692400 -389.25758 -389.25758 -0.045182703 -0.05452335 -0.04371246 -0.0373123 -389.25758 0 692500 -389.25758 -389.25758 -0.0098506505 0.027059249 -0.057154556 0.00054335592 -389.25758 0 692600 -389.25758 -389.25758 7.9416545e-05 0.00071910155 -0.0020382733 0.0015574213 -389.25758 0 692700 -389.25758 -389.25758 2.016376e-07 1.9365016e-06 3.0590478e-06 -4.3906366e-06 -389.25758 0 692800 -389.25758 -389.25758 2.816519e-07 5.7658291e-07 1.371525e-07 1.312203e-07 -389.25758 0 692883 -389.25758 -389.25758 4.4649884e-10 -1.2427048e-08 9.4128478e-09 4.353697e-09 -389.25758 0 Loop time of 1.03723 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256229403 -389.257580463 -389.257580463 Force two-norm initial, final = 0.455973 2.44422e-11 Force max component initial, final = 0.42236 1.49849e-11 Final line search alpha, max atom move = 1 1.49849e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88597 | 0.88597 | 0.88597 | 0.0 | 85.42 Neigh | 0.036278 | 0.036278 | 0.036278 | 0.0 | 3.50 Comm | 0.029348 | 0.029348 | 0.029348 | 0.0 | 2.83 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.09 Other | | 0.08447 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 692883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692883 -389.23415 -389.23415 145.62014 99.137521 27.112094 310.61081 -389.23415 0 692900 -389.23479 -389.23479 -12.005252 -14.151871 -11.030294 -10.833591 -389.23479 0 693000 -389.23507 -389.23507 -2.640793 -2.7720833 -1.7181087 -3.432187 -389.23507 0 693100 -389.23508 -389.23508 1.0483226 1.8108932 0.17295588 1.1611187 -389.23508 0 693200 -389.23508 -389.23508 0.015344598 -0.01170471 0.029947033 0.027791472 -389.23508 0 693300 -389.23508 -389.23508 -0.0013354686 0.00071357152 0.02023552 -0.024955497 -389.23508 0 693400 -389.23508 -389.23508 5.4708561e-06 -1.7480269e-05 -3.2775723e-05 6.666856e-05 -389.23508 0 693427 -389.23508 -389.23508 -1.6062754e-06 2.6377409e-05 -9.9359616e-06 -2.1260274e-05 -389.23508 0 Loop time of 0.579819 on 1 procs for 544 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 = -389.234148983 -389.235079621 -389.235079621 Force two-norm initial, final = 0.398426 6.15192e-08 Force max component initial, final = 0.374579 3.18162e-08 Final line search alpha, max atom move = 1 3.18162e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48192 | 0.48192 | 0.48192 | 0.0 | 83.11 Neigh | 0.0335 | 0.0335 | 0.0335 | 0.0 | 5.78 Comm | 0.016822 | 0.016822 | 0.016822 | 0.0 | 2.90 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.09 Other | | 0.04692 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693427 -389.22251 -389.22251 112.21614 59.58265 24.833676 252.23208 -389.22251 0 693500 -389.22297 -389.22297 8.4737594 17.879778 -2.8693595 10.41086 -389.22297 0 693600 -389.22299 -389.22299 2.9700062 7.1739794 1.0974119 0.63862719 -389.22299 0 693700 -389.223 -389.223 1.8217206 3.2176494 -0.41494477 2.662457 -389.223 0 693800 -389.22301 -389.22301 0.20683952 0.54796948 0.37048391 -0.29793482 -389.22301 0 693900 -389.22301 -389.22301 0.035412935 0.0078028199 0.12925783 -0.030821845 -389.22301 0 694000 -389.22301 -389.22301 0.017378793 0.013535632 0.022040027 0.01656072 -389.22301 0 694100 -389.22301 -389.22301 6.4826848e-05 4.3236201e-05 6.0218245e-05 9.1026098e-05 -389.22301 0 694200 -389.22301 -389.22301 2.3818076e-08 2.0180888e-08 1.9146925e-08 3.2126414e-08 -389.22301 0 694283 -389.22301 -389.22301 1.1389319e-08 1.0126266e-08 1.8585495e-09 2.218314e-08 -389.22301 0 Loop time of 0.876938 on 1 procs for 856 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 = -389.222514676 -389.223007108 -389.223007108 Force two-norm initial, final = 0.315923 3.54949e-11 Force max component initial, final = 0.304261 2.6756e-11 Final line search alpha, max atom move = 1 2.6756e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74075 | 0.74075 | 0.74075 | 0.0 | 84.47 Neigh | 0.037561 | 0.037561 | 0.037561 | 0.0 | 4.28 Comm | 0.025038 | 0.025038 | 0.025038 | 0.0 | 2.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.10 Other | | 0.07255 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 694283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694283 -389.22076 -389.22076 73.697326 13.395613 24.781409 182.91496 -389.22076 0 694300 -389.22089 -389.22089 -10.958711 -24.08172 -2.869774 -5.9246386 -389.22089 0 694400 -389.22095 -389.22095 -0.3688569 0.48683004 -0.50639329 -1.0870074 -389.22095 0 694500 -389.22095 -389.22095 0.05951586 0.040649967 0.10915334 0.028744272 -389.22095 0 694600 -389.22095 -389.22095 0.14035759 0.42379444 -0.12980874 0.12708708 -389.22095 0 694700 -389.22095 -389.22095 0.0071273868 -0.0044825738 0.015848825 0.010015909 -389.22095 0 694800 -389.22095 -389.22095 1.9630267e-07 -5.584951e-06 4.5544897e-06 1.6193693e-06 -389.22095 0 694900 -389.22095 -389.22095 -1.1885687e-06 -1.397706e-06 -8.3543967e-07 -1.3325605e-06 -389.22095 0 694981 -389.22095 -389.22095 5.3728301e-08 3.3449252e-09 6.8029951e-08 8.9810028e-08 -389.22095 0 Loop time of 0.71308 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220757577 -389.220949372 -389.220949372 Force two-norm initial, final = 0.224301 1.37203e-10 Force max component initial, final = 0.220691 1.08347e-10 Final line search alpha, max atom move = 1 1.08347e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60709 | 0.60709 | 0.60709 | 0.0 | 85.14 Neigh | 0.024987 | 0.024987 | 0.024987 | 0.0 | 3.50 Comm | 0.020097 | 0.020097 | 0.020097 | 0.0 | 2.82 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.10 Other | | 0.06005 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 694981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694981 -389.22814 -389.22814 34.184174 -32.976899 26.355025 109.17439 -389.22814 0 695000 -389.22822 -389.22822 -15.6393 -2.795716 -19.025606 -25.096577 -389.22822 0 695100 -389.22824 -389.22824 1.102892 -0.20443795 2.3644758 1.1486381 -389.22824 0 695200 -389.22824 -389.22824 1.0354764 0.63938306 2.1951879 0.27185829 -389.22824 0 695300 -389.22824 -389.22824 0.3260546 0.1726626 0.74312682 0.062374391 -389.22824 0 695400 -389.22824 -389.22824 0.00020139908 0.0063057135 0.0016112173 -0.0073127336 -389.22824 0 695417 -389.22824 -389.22824 -0.043803696 -0.038834782 -0.038193405 -0.0543829 -389.22824 0 Loop time of 0.434524 on 1 procs for 436 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 = -389.228142006 -389.228242117 -389.228242117 Force two-norm initial, final = 0.144758 9.32607e-05 Force max component initial, final = 0.131738 6.56171e-05 Final line search alpha, max atom move = 1 6.56171e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37451 | 0.37451 | 0.37451 | 0.0 | 86.19 Neigh | 0.010833 | 0.010833 | 0.010833 | 0.0 | 2.49 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 2.75 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.10 Other | | 0.03668 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 695417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695417 -389.24381 -389.24381 -2.2204643 -72.980742 29.042143 37.277206 -389.24381 0 695500 -389.24401 -389.24401 0.33235784 -0.10061622 0.54673803 0.5509517 -389.24401 0 695600 -389.24401 -389.24401 0.12709554 0.20465027 0.02731606 0.14932029 -389.24401 0 695700 -389.24401 -389.24401 0.0029979361 0.0020552152 0.0033166681 0.003621925 -389.24401 0 695800 -389.24401 -389.24401 -0.00010747396 6.9086347e-05 -0.00023698111 -0.00015452713 -389.24401 0 695900 -389.24401 -389.24401 -1.5022774e-07 -1.7177793e-07 -1.8233064e-07 -9.6574652e-08 -389.24401 0 695947 -389.24401 -389.24401 3.3674371e-10 1.013053e-08 -1.9247692e-09 -7.1955293e-09 -389.24401 0 Loop time of 0.511374 on 1 procs for 530 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243812354 -389.244006003 -389.244006003 Force two-norm initial, final = 0.116049 1.78642e-11 Force max component initial, final = 0.0880682 1.22262e-11 Final line search alpha, max atom move = 1 1.22262e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44919 | 0.44919 | 0.44919 | 0.0 | 87.84 Neigh | 0.0036542 | 0.0036542 | 0.0036542 | 0.0 | 0.71 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 2.70 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.10 Other | | 0.04413 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 695947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695947 -389.26659 -389.26659 -33.075629 -103.0067 31.470935 -27.691124 -389.26659 0 696000 -389.26697 -389.26697 3.9295941 -3.5316912 6.4005186 8.9199549 -389.26697 0 696100 -389.26697 -389.26697 -0.25993324 -0.2331991 -0.17439823 -0.3722024 -389.26697 0 696200 -389.26697 -389.26697 -0.034936204 -0.063467758 -0.027492835 -0.013848019 -389.26697 0 696300 -389.26697 -389.26697 0.0021742437 0.014219024 0.029706954 -0.037403248 -389.26697 0 696400 -389.26697 -389.26697 0.00012659757 0.00010471387 0.00015769589 0.00011738296 -389.26697 0 696500 -389.26697 -389.26697 2.1251058e-07 1.6789264e-08 3.7400018e-07 2.467423e-07 -389.26697 0 696568 -389.26697 -389.26697 2.5867161e-09 5.6505045e-09 2.0959232e-10 1.9000514e-09 -389.26697 0 Loop time of 0.645776 on 1 procs for 621 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 = -389.266593595 -389.266973765 -389.266973765 Force two-norm initial, final = 0.148879 1.02454e-11 Force max component initial, final = 0.124298 6.819e-12 Final line search alpha, max atom move = 1 6.819e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56229 | 0.56229 | 0.56229 | 0.0 | 87.07 Neigh | 0.0066895 | 0.0066895 | 0.0066895 | 0.0 | 1.04 Comm | 0.018366 | 0.018366 | 0.018366 | 0.0 | 2.84 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05765 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696568 -389.29469 -389.29469 -56.926493 -121.33299 32.603877 -82.050363 -389.29469 0 696600 -389.2952 -389.2952 3.4984324 -1.1237614 7.3780776 4.2409811 -389.2952 0 696700 -389.29523 -389.29523 3.0219045 6.4492656 3.2009568 -0.58450895 -389.29523 0 696800 -389.29524 -389.29524 1.5828248 1.3394329 0.18620896 3.2228326 -389.29524 0 696900 -389.29524 -389.29524 1.1241467 0.16788156 1.919554 1.2850045 -389.29524 0 697000 -389.29524 -389.29524 0.078548958 0.060152376 0.086780628 0.088713869 -389.29524 0 697100 -389.29524 -389.29524 0.012448876 -0.0040716369 0.02598821 0.015430056 -389.29524 0 697200 -389.29524 -389.29524 0.0031080966 0.0066077881 0.0024863196 0.00023018211 -389.29524 0 697300 -389.29524 -389.29524 0.0011870288 0.00090557351 0.0012526085 0.0014029043 -389.29524 0 697400 -389.29524 -389.29524 1.7622307e-07 1.991599e-07 1.5648195e-07 1.7302734e-07 -389.29524 0 697491 -389.29524 -389.29524 -7.5580483e-10 -2.2102523e-09 -4.5982093e-10 4.0265875e-10 -389.29524 0 Loop time of 0.907127 on 1 procs for 923 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 = -389.29468922 -389.295239884 -389.295239884 Force two-norm initial, final = 0.195369 3.74222e-12 Force max component initial, final = 0.1464 2.667e-12 Final line search alpha, max atom move = 1 2.667e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77688 | 0.77688 | 0.77688 | 0.0 | 85.64 Neigh | 0.027577 | 0.027577 | 0.027577 | 0.0 | 3.04 Comm | 0.025672 | 0.025672 | 0.025672 | 0.0 | 2.83 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.10 Other | | 0.07592 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 697491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697491 -389.32546 -389.32546 -71.284173 -125.64578 32.380975 -120.58771 -389.32546 0 697500 -389.32594 -389.32594 102.04035 139.32007 53.942958 112.85803 -389.32594 0 697600 -389.32608 -389.32608 -0.4949554 -4.3608889 0.48758316 2.3884395 -389.32608 0 697700 -389.32608 -389.32608 0.055624024 0.21200058 -0.18840201 0.14327351 -389.32608 0 697800 -389.32608 -389.32608 3.379253e-06 -2.0735328e-05 1.0679399e-05 2.0193688e-05 -389.32608 0 697900 -389.32608 -389.32608 -5.9053324e-07 -5.7750138e-06 8.3449248e-06 -4.3415107e-06 -389.32608 0 697952 -389.32608 -389.32608 -1.9771125e-09 -3.3362259e-09 -2.5422045e-10 -2.3408911e-09 -389.32608 0 Loop time of 0.437984 on 1 procs for 461 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 = -389.325459351 -389.326077662 -389.326077662 Force two-norm initial, final = 0.226438 1.70879e-11 Force max component initial, final = 0.151585 4.39253e-12 Final line search alpha, max atom move = 1 4.39253e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37924 | 0.37924 | 0.37924 | 0.0 | 86.59 Neigh | 0.0090661 | 0.0090661 | 0.0090661 | 0.0 | 2.07 Comm | 0.012011 | 0.012011 | 0.012011 | 0.0 | 2.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.03714 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 697952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697952 -389.35543 -389.35543 -74.404312 -115.27387 31.365317 -139.30438 -389.35543 0 698000 -389.35595 -389.35595 -35.266324 -64.596057 -11.13802 -30.064897 -389.35595 0 698100 -389.35598 -389.35598 -1.5529732 -2.4222502 -0.72630503 -1.5103644 -389.35598 0 698200 -389.35598 -389.35598 -1.6054713 -1.0246825 -2.0804696 -1.7112617 -389.35598 0 698300 -389.35598 -389.35598 -0.6195238 0.10749321 -0.89781422 -1.0682504 -389.35598 0 698400 -389.35598 -389.35598 0.0038096322 0.04016807 -0.070289375 0.041550201 -389.35598 0 698500 -389.35598 -389.35598 -0.00036811815 0.00025478299 0.0011748579 -0.0025339954 -389.35598 0 698600 -389.35598 -389.35598 -0.00076600993 0.00059568729 -0.0006473295 -0.0022463876 -389.35598 0 698700 -389.35598 -389.35598 -1.3243232e-05 -1.3620348e-05 -1.3334404e-05 -1.2774944e-05 -389.35598 0 698800 -389.35598 -389.35598 -3.7891437e-09 9.3480453e-09 -9.6136608e-09 -1.1101816e-08 -389.35598 0 698846 -389.35598 -389.35598 -3.9131425e-09 -4.0678889e-09 -2.8689666e-09 -4.802572e-09 -389.35598 0 Loop time of 0.897634 on 1 procs for 894 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 = -389.355430558 -389.355979686 -389.355979686 Force two-norm initial, final = 0.231625 1.10503e-11 Force max component initial, final = 0.168039 5.79329e-12 Final line search alpha, max atom move = 1 5.79329e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77924 | 0.77924 | 0.77924 | 0.0 | 86.81 Neigh | 0.014798 | 0.014798 | 0.014798 | 0.0 | 1.65 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 2.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.10 Other | | 0.07758 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 698846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698846 -389.38052 -389.38052 -67.100793 -93.83528 30.507505 -137.9746 -389.38052 0 698900 -389.38088 -389.38088 -0.42437125 -1.303955 -3.927268 3.9581092 -389.38088 0 699000 -389.3809 -389.3809 -0.27670031 -0.44976398 0.51755729 -0.89789422 -389.3809 0 699100 -389.3809 -389.3809 -0.11300685 -0.021617518 -0.21629053 -0.10111249 -389.3809 0 699200 -389.3809 -389.3809 -0.051449991 -0.052972124 -0.053604996 -0.047772852 -389.3809 0 699300 -389.3809 -389.3809 0.028567479 0.034614764 0.028625419 0.022462253 -389.3809 0 699400 -389.3809 -389.3809 -0.00063097526 -0.0006133574 -0.0015625839 0.00028301555 -389.3809 0 699500 -389.3809 -389.3809 3.4344799e-07 2.0971064e-06 8.4159936e-08 -1.1509224e-06 -389.3809 0 699600 -389.3809 -389.3809 6.1241547e-09 -3.3794173e-08 -1.2921609e-10 5.2295853e-08 -389.3809 0 699608 -389.3809 -389.3809 -1.1702775e-09 -1.8801439e-09 2.6773634e-09 -4.308052e-09 -389.3809 0 Loop time of 0.746099 on 1 procs for 762 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 = -389.380520059 -389.38089591 -389.38089591 Force two-norm initial, final = 0.211461 2.27184e-11 Force max component initial, final = 0.166411 5.19612e-12 Final line search alpha, max atom move = 1 5.19612e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64227 | 0.64227 | 0.64227 | 0.0 | 86.08 Neigh | 0.01814 | 0.01814 | 0.01814 | 0.0 | 2.43 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 2.81 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.0638 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 41 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 : 699608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699608 -389.39646 -389.39646 -49.82874 -65.802324 32.782059 -116.46596 -389.39646 0 699700 -389.39663 -389.39663 1.4896897 3.8663635 3.7463625 -3.1436569 -389.39663 0 699800 -389.39663 -389.39663 0.31603274 0.28557063 0.73129224 -0.068764669 -389.39663 0 699900 -389.39663 -389.39663 0.40222714 0.022144872 0.91862569 0.26591086 -389.39663 0 700000 -389.39663 -389.39663 -0.00017897291 -0.049603235 -0.023395828 0.072462144 -389.39663 0 700100 -389.39663 -389.39663 -0.0010875373 -0.0015278624 -0.00067068936 -0.00106406 -389.39663 0 700192 -389.39663 -389.39663 2.3213077e-07 -2.3167551e-06 4.5417066e-06 -1.5285592e-06 -389.39663 0 Loop time of 0.545065 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 = -389.396462102 -389.396633515 -389.396633515 Force two-norm initial, final = 0.169078 1.21179e-08 Force max component initial, final = 0.140452 5.47607e-09 Final line search alpha, max atom move = 1 5.47607e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4761 | 0.4761 | 0.4761 | 0.0 | 87.35 Neigh | 0.0076914 | 0.0076914 | 0.0076914 | 0.0 | 1.41 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 2.72 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.10 Other | | 0.0458 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700192 -389.39933 -389.39933 -24.331973 -37.484052 40.412363 -75.92423 -389.39933 0 700200 -389.39935 -389.39935 -1.1109763 0.31404083 -1.6580445 -1.9889251 -389.39935 0 700300 -389.39936 -389.39936 0.37784904 0.80438653 -0.34192782 0.67108841 -389.39936 0 700400 -389.39936 -389.39936 0.37222737 0.13891589 0.44253414 0.53523208 -389.39936 0 700500 -389.39936 -389.39936 0.21781062 0.085092155 -0.090379122 0.65871883 -389.39936 0 700600 -389.39936 -389.39936 -0.13737535 -0.11352652 -0.15875621 -0.13984331 -389.39936 0 700700 -389.39936 -389.39936 -2.6231612e-05 -0.00021598601 -0.0001320421 0.00026933327 -389.39936 0 700800 -389.39936 -389.39936 -7.8247689e-06 -1.0677467e-05 -9.0307454e-06 -3.7660943e-06 -389.39936 0 700900 -389.39936 -389.39936 2.335485e-07 -7.799813e-06 7.1927432e-06 1.3077153e-06 -389.39936 0 700910 -389.39936 -389.39936 1.2995006e-09 1.2964615e-07 1.6840028e-07 -2.9414792e-07 -389.39936 0 Loop time of 0.687674 on 1 procs for 718 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399329112 -389.399364847 -389.399364847 Force two-norm initial, final = 0.113458 9.13299e-10 Force max component initial, final = 0.0915528 3.54716e-10 Final line search alpha, max atom move = 1 3.54716e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59594 | 0.59594 | 0.59594 | 0.0 | 86.66 Neigh | 0.013227 | 0.013227 | 0.013227 | 0.0 | 1.92 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 2.78 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.10 Other | | 0.05856 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 700910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700910 -389.38614 -389.38614 6.1115962 -15.760619 52.878138 -18.782731 -389.38614 0 701000 -389.38622 -389.38622 -0.087023008 -0.065865076 -0.10253875 -0.092665201 -389.38622 0 701100 -389.38622 -389.38622 -0.0024745114 -0.0051089097 -0.01143536 0.0091207352 -389.38622 0 701200 -389.38622 -389.38622 -0.0004468821 -0.0030452976 0.0012426535 0.00046199777 -389.38622 0 701300 -389.38622 -389.38622 -2.0818186e-06 -1.612844e-06 8.4066557e-07 -5.4732774e-06 -389.38622 0 701361 -389.38622 -389.38622 -2.5841868e-08 -7.0055868e-09 -2.8509722e-10 -7.0234921e-08 -389.38622 0 Loop time of 0.442763 on 1 procs for 451 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 = -389.386142262 -389.386220466 -389.386220466 Force two-norm initial, final = 0.077594 3.16754e-10 Force max component initial, final = 0.0637601 8.46927e-11 Final line search alpha, max atom move = 1 8.46927e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38601 | 0.38601 | 0.38601 | 0.0 | 87.18 Neigh | 0.0057273 | 0.0057273 | 0.0057273 | 0.0 | 1.29 Comm | 0.012178 | 0.012178 | 0.012178 | 0.0 | 2.75 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03831 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701361 -389.35551 -389.35551 42.265668 2.5549758 69.397477 54.844552 -389.35551 0 701400 -389.35591 -389.35591 3.0196192 10.587002 -4.3341251 2.8059804 -389.35591 0 701500 -389.35592 -389.35592 -0.001496945 0.035293191 -0.054525376 0.01474135 -389.35592 0 701600 -389.35592 -389.35592 -0.0063151298 -0.010047232 -0.020112869 0.011214712 -389.35592 0 701700 -389.35592 -389.35592 0.00027041707 0.00013220294 0.00012250681 0.00055654145 -389.35592 0 701800 -389.35592 -389.35592 1.9259796e-08 1.2537548e-07 1.70753e-07 -2.3834909e-07 -389.35592 0 701900 -389.35592 -389.35592 -3.1631407e-08 -1.476174e-08 -4.4887537e-08 -3.5244943e-08 -389.35592 0 701929 -389.35592 -389.35592 -8.2002016e-09 -8.1380773e-09 -9.4550715e-09 -7.0074559e-09 -389.35592 0 Loop time of 0.55095 on 1 procs for 568 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 = -389.355507173 -389.355918578 -389.355918578 Force two-norm initial, final = 0.127223 1.80723e-11 Force max component initial, final = 0.0836803 1.14009e-11 Final line search alpha, max atom move = 1 1.14009e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4801 | 0.4801 | 0.4801 | 0.0 | 87.14 Neigh | 0.0066123 | 0.0066123 | 0.0066123 | 0.0 | 1.20 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 2.77 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.10 Other | | 0.0483 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 701929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701929 -389.30809 -389.30809 87.201482 27.930179 88.256091 145.41817 -389.30809 0 702000 -389.30924 -389.30924 -7.4715383 -9.9879773 -11.512096 -0.91454121 -389.30924 0 702100 -389.30925 -389.30925 -0.41699343 -0.6391664 -0.31947528 -0.29233861 -389.30925 0 702200 -389.30925 -389.30925 -0.15321324 -0.38395698 -0.055260919 -0.020421815 -389.30925 0 702300 -389.30925 -389.30925 0.030841173 0.0050102697 0.072175894 0.015337355 -389.30925 0 702400 -389.30925 -389.30925 -0.01191711 0.0025376051 -0.030280606 -0.0080083306 -389.30925 0 702500 -389.30925 -389.30925 -0.00013709247 -0.00011955397 -0.00015654316 -0.00013518028 -389.30925 0 702600 -389.30925 -389.30925 -1.2672193e-07 2.7385788e-07 -3.5969904e-07 -2.9432462e-07 -389.30925 0 702700 -389.30925 -389.30925 -4.5034345e-07 -4.2754311e-07 -4.8829618e-07 -4.3519108e-07 -389.30925 0 702737 -389.30925 -389.30925 2.1809377e-08 1.5015782e-08 2.4723478e-08 2.568887e-08 -389.30925 0 Loop time of 0.780462 on 1 procs for 808 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 = -389.30809016 -389.309253949 -389.309253949 Force two-norm initial, final = 0.234279 4.70482e-11 Force max component initial, final = 0.175362 3.09788e-11 Final line search alpha, max atom move = 1 3.09788e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.672 | 0.672 | 0.672 | 0.0 | 86.10 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 2.49 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 2.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.10 Other | | 0.06629 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 702737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702737 -389.24705 -389.24705 141.25672 68.722537 107.15512 247.89252 -389.24705 0 702800 -389.24943 -389.24943 -33.443826 -23.675964 -23.064299 -53.591213 -389.24943 0 702900 -389.24949 -389.24949 1.5189734 1.6996243 3.3416697 -0.48437387 -389.24949 0 703000 -389.24949 -389.24949 0.024005504 -0.2081173 0.077449103 0.20268471 -389.24949 0 703100 -389.24949 -389.24949 -0.00039539653 -0.02800054 0.023372452 0.0034418988 -389.24949 0 703200 -389.24949 -389.24949 2.4234835e-07 -6.6839966e-08 1.022489e-07 6.9163611e-07 -389.24949 0 703300 -389.24949 -389.24949 -1.1707153e-08 -1.5545119e-08 -1.5794458e-08 -3.7818831e-09 -389.24949 0 703336 -389.24949 -389.24949 -1.1093939e-09 2.2021369e-09 -3.707745e-09 -1.8225737e-09 -389.24949 0 Loop time of 0.642465 on 1 procs for 599 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 = -389.247045816 -389.249493676 -389.249493676 Force two-norm initial, final = 0.366698 1.03554e-11 Force max component initial, final = 0.298993 4.47289e-12 Final line search alpha, max atom move = 1 4.47289e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53584 | 0.53584 | 0.53584 | 0.0 | 83.40 Neigh | 0.03284 | 0.03284 | 0.03284 | 0.0 | 5.11 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 2.92 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.10 Other | | 0.0543 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 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 : 703336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703336 -389.17828 -389.17828 199.478 121.79371 123.14266 353.49763 -389.17828 0 703400 -389.18241 -389.18241 4.2574744 5.5925751 3.2280039 3.9518442 -389.18241 0 703500 -389.18255 -389.18255 -0.11657315 -0.55187802 -0.3388862 0.54104478 -389.18255 0 703600 -389.18256 -389.18256 0.056032745 0.081081215 0.00359215 0.083424871 -389.18256 0 703700 -389.18256 -389.18256 -0.21183051 -0.19569629 -0.23068105 -0.20911419 -389.18256 0 703800 -389.18256 -389.18256 -0.0017005094 0.0060132354 -0.002828358 -0.0082864056 -389.18256 0 703900 -389.18256 -389.18256 -9.582043e-05 -0.00012965038 -0.00011491423 -4.289668e-05 -389.18256 0 704000 -389.18256 -389.18256 -5.3103142e-06 -7.2475752e-06 -1.3505862e-06 -7.3327813e-06 -389.18256 0 704100 -389.18256 -389.18256 -8.9550389e-07 -9.2041398e-07 -8.4282795e-07 -9.2326973e-07 -389.18256 0 704200 -389.18256 -389.18256 -3.393626e-08 -5.4771786e-09 -6.489247e-08 -3.1439132e-08 -389.18256 0 704222 -389.18256 -389.18256 -2.1047702e-09 -3.9282301e-09 1.5894803e-09 -3.9755609e-09 -389.18256 0 Loop time of 0.863009 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 = -389.178280955 -389.182555923 -389.182555923 Force two-norm initial, final = 0.508386 9.2703e-12 Force max component initial, final = 0.426499 4.79646e-12 Final line search alpha, max atom move = 1 4.79646e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73636 | 0.73636 | 0.73636 | 0.0 | 85.32 Neigh | 0.029125 | 0.029125 | 0.029125 | 0.0 | 3.37 Comm | 0.024418 | 0.024418 | 0.024418 | 0.0 | 2.83 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.10 Other | | 0.07206 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 704222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704222 -389.11001 -389.11001 255.72911 182.6413 133.05716 451.48889 -389.11001 0 704300 -389.11635 -389.11635 4.5553028 -5.0194982 14.357001 4.3284055 -389.11635 0 704400 -389.11644 -389.11644 -2.1970438 -3.6406328 -1.1067734 -1.8437252 -389.11644 0 704500 -389.11645 -389.11645 -3.5275916 -2.1002669 -1.6437043 -6.8388036 -389.11645 0 704600 -389.11646 -389.11646 -0.53164123 4.7171765 -6.6186412 0.30654102 -389.11646 0 704700 -389.11647 -389.11647 0.31869188 0.11382843 0.61014102 0.23210619 -389.11647 0 704800 -389.11647 -389.11647 0.40883686 0.63013403 0.29413901 0.30223755 -389.11647 0 704900 -389.11647 -389.11647 0.12925296 0.19317272 0.055205006 0.13938114 -389.11647 0 705000 -389.11647 -389.11647 0.0035496457 0.0096784364 0.0015113786 -0.00054087804 -389.11647 0 705100 -389.11647 -389.11647 -2.7922788e-05 -0.00025966568 3.8997036e-05 0.00013690028 -389.11647 0 705200 -389.11647 -389.11647 6.9460045e-06 2.2877126e-05 8.2126527e-06 -1.0251765e-05 -389.11647 0 705300 -389.11647 -389.11647 -5.5902729e-09 -1.7907159e-08 -1.6906232e-08 1.8042572e-08 -389.11647 0 705400 -389.11647 -389.11647 1.0835183e-09 -7.2223345e-10 4.315788e-10 3.5412097e-09 -389.11647 0 705421 -389.11647 -389.11647 5.5035682e-08 4.9677753e-08 3.4492739e-08 8.0936554e-08 -389.11647 0 Loop time of 1.19817 on 1 procs for 1199 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110010853 -389.116465533 -389.116465533 Force two-norm initial, final = 0.643932 1.22329e-10 Force max component initial, final = 0.544975 9.76932e-11 Final line search alpha, max atom move = 1 9.76932e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 85.15 Neigh | 0.041555 | 0.041555 | 0.041555 | 0.0 | 3.47 Comm | 0.033884 | 0.033884 | 0.033884 | 0.0 | 2.83 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.10 Other | | 0.101 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 705421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705421 -389.05139 -389.05139 302.46342 244.40483 134.10764 528.8778 -389.05139 0 705500 -389.05963 -389.05963 18.613551 45.329446 -9.6844815 20.195689 -389.05963 0 705600 -389.05985 -389.05985 0.60503658 4.7977562 -4.090815 1.1081686 -389.05985 0 705700 -389.05985 -389.05985 -0.59531311 -0.086625402 -1.3203218 -0.37899214 -389.05985 0 705800 -389.05985 -389.05985 -0.8558728 -0.69501823 -0.73062226 -1.1419779 -389.05985 0 705900 -389.05985 -389.05985 -0.076006445 -0.0044324063 -0.10639721 -0.11718972 -389.05985 0 706000 -389.05985 -389.05985 0.020150913 0.037016978 0.034435556 -0.010999793 -389.05985 0 706100 -389.05985 -389.05985 0.0054868667 0.0042847644 -0.0045597832 0.016735619 -389.05985 0 706200 -389.05985 -389.05985 0.0090298763 0.0092169888 0.0096084714 0.0082641687 -389.05985 0 706300 -389.05985 -389.05985 -1.0829999e-06 -3.966171e-05 3.5203684e-05 1.2090259e-06 -389.05985 0 706400 -389.05985 -389.05985 -2.7341246e-08 -3.7510347e-08 -2.6869869e-08 -1.7643521e-08 -389.05985 0 706446 -389.05985 -389.05985 -8.611741e-09 -3.4204357e-08 9.9714244e-09 -1.6022904e-09 -389.05985 0 Loop time of 1.01712 on 1 procs for 1025 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 = -389.051391499 -389.059853219 -389.059853219 Force two-norm initial, final = 0.75545 4.31861e-11 Force max component initial, final = 0.638786 4.13451e-11 Final line search alpha, max atom move = 1 4.13451e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86356 | 0.86356 | 0.86356 | 0.0 | 84.90 Neigh | 0.039581 | 0.039581 | 0.039581 | 0.0 | 3.89 Comm | 0.029392 | 0.029392 | 0.029392 | 0.0 | 2.89 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.10 Other | | 0.0834 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 81 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 : 706446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706446 -389.04525 -389.04525 133.26874 42.798332 112.00371 245.00417 -389.04525 0 706500 -389.04628 -389.04628 1.1204063 -9.2229827 15.030957 -2.4467552 -389.04628 0 706600 -389.04637 -389.04637 7.4980701 -1.7583389 6.6231494 17.6294 -389.04637 0 706700 -389.04639 -389.04639 3.2750894 0.95137118 6.6716532 2.2022437 -389.04639 0 706800 -389.04639 -389.04639 -4.7871349 -4.5088991 -16.407258 6.5547527 -389.04639 0 706900 -389.0464 -389.0464 -0.0032501724 -0.012422969 0.0072863323 -0.0046138804 -389.0464 0 707000 -389.0464 -389.0464 5.8759166e-06 9.4987379e-05 -1.2566224e-06 -7.6103007e-05 -389.0464 0 707036 -389.0464 -389.0464 1.6763595e-06 4.1850611e-05 -2.035095e-05 -1.6470582e-05 -389.0464 0 Loop time of 0.642218 on 1 procs for 590 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 = -389.045250027 -389.046399702 -389.046399702 Force two-norm initial, final = 0.336727 1.34116e-07 Force max component initial, final = 0.296149 5.06083e-08 Final line search alpha, max atom move = 1 5.06083e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5185 | 0.5185 | 0.5185 | 0.0 | 80.74 Neigh | 0.051537 | 0.051537 | 0.051537 | 0.0 | 8.02 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 3.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05204 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 707036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707036 -389.00104 -389.00104 348.38861 312.27997 137.66398 595.22188 -389.00104 0 707100 -389.01049 -389.01049 -17.603179 45.879746 -68.892045 -29.797239 -389.01049 0 707200 -389.01116 -389.01116 -2.161597 -2.0541968 -1.9263475 -2.5042467 -389.01116 0 707300 -389.01116 -389.01116 -1.1566787 -1.7471225 0.20316333 -1.9260768 -389.01116 0 707400 -389.01117 -389.01117 1.744116 2.5123391 1.6513348 1.0686742 -389.01117 0 707500 -389.01117 -389.01117 -0.024173332 0.0038691362 -0.0023776944 -0.074011437 -389.01117 0 707600 -389.01117 -389.01117 0.00018659892 -0.00059392934 -0.00032900525 0.0014827313 -389.01117 0 707700 -389.01117 -389.01117 -2.1530878e-07 0.00025376521 -8.2758162e-05 -0.00017165297 -389.01117 0 707800 -389.01117 -389.01117 -7.0972605e-07 -1.2348865e-07 -3.1041445e-06 1.098455e-06 -389.01117 0 707896 -389.01117 -389.01117 6.4649772e-09 1.1302581e-08 6.5861154e-09 1.506235e-09 -389.01117 0 Loop time of 0.879872 on 1 procs for 860 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 = -389.001038295 -389.011166597 -389.011166597 Force two-norm initial, final = 0.859702 1.64512e-11 Force max component initial, final = 0.719706 1.36774e-11 Final line search alpha, max atom move = 1 1.36774e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73843 | 0.73843 | 0.73843 | 0.0 | 83.93 Neigh | 0.043516 | 0.043516 | 0.043516 | 0.0 | 4.95 Comm | 0.025376 | 0.025376 | 0.025376 | 0.0 | 2.88 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.09 Other | | 0.0715 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 707896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707896 -388.98637 -388.98637 345.54778 339.20532 116.30134 581.13668 -388.98637 0 707900 -388.98802 -388.98802 -90.862499 -303.93805 -617.96552 649.31607 -388.98802 0 708000 -388.99521 -388.99521 1.5118719 1.4161514 2.0272839 1.0921805 -388.99521 0 708100 -388.99526 -388.99526 0.088663121 0.11199678 -0.0049028497 0.15889543 -388.99526 0 708200 -388.99527 -388.99527 -0.64339068 -0.70840381 -0.46647285 -0.75529537 -388.99527 0 708300 -388.99527 -388.99527 0.27020454 0.53804613 -0.012118404 0.2846859 -388.99527 0 708400 -388.99527 -388.99527 0.014981582 -0.3969437 0.12216455 0.3197239 -388.99527 0 708500 -388.99527 -388.99527 0.01687296 0.020755854 0.053516209 -0.023653183 -388.99527 0 708600 -388.99527 -388.99527 0.0052495608 0.026304093 -0.028560065 0.018004654 -388.99527 0 708652 -388.99527 -388.99527 7.5139962e-05 6.9260647e-05 0.00013459895 2.1560291e-05 -388.99527 0 Loop time of 0.772786 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986374769 -388.99526709 -388.99526709 Force two-norm initial, final = 0.850888 1.01606e-06 Force max component initial, final = 0.703308 2.32644e-07 Final line search alpha, max atom move = 1 2.32644e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65558 | 0.65558 | 0.65558 | 0.0 | 84.83 Neigh | 0.030239 | 0.030239 | 0.030239 | 0.0 | 3.91 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 2.82 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.10 Other | | 0.06427 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 71 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 : 708652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708652 -388.98845 -388.98845 314.66359 334.26378 89.586519 520.14047 -388.98845 0 708700 -388.99447 -388.99447 0.086540384 0.51696042 1.0141655 -1.2715047 -388.99447 0 708800 -388.99483 -388.99483 1.8139972 2.7037182 1.1402168 1.5980566 -388.99483 0 708900 -388.99484 -388.99484 0.14189707 -0.50701685 0.39735911 0.53534896 -388.99484 0 709000 -388.99484 -388.99484 0.090320998 -0.086035891 0.16885972 0.18813917 -388.99484 0 709100 -388.99484 -388.99484 0.0017271261 0.0027880246 0.0023781032 1.5250385e-05 -388.99484 0 709200 -388.99484 -388.99484 0.00069409931 0.00013090401 0.001556415 0.0003949789 -388.99484 0 709300 -388.99484 -388.99484 5.0103009e-05 7.0489278e-05 4.2715464e-05 3.7104285e-05 -388.99484 0 709400 -388.99484 -388.99484 -4.8862524e-08 1.0914305e-07 -8.5381093e-08 -1.7034953e-07 -388.99484 0 709483 -388.99484 -388.99484 2.0688936e-08 2.2844532e-08 2.6415642e-08 1.2806635e-08 -388.99484 0 Loop time of 0.837047 on 1 procs for 831 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 = -388.988454611 -388.994836355 -388.994836355 Force two-norm initial, final = 0.775159 5.05833e-11 Force max component initial, final = 0.630029 3.20263e-11 Final line search alpha, max atom move = 1 3.20263e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7003 | 0.7003 | 0.7003 | 0.0 | 83.66 Neigh | 0.04208 | 0.04208 | 0.04208 | 0.0 | 5.03 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 2.95 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.09 Other | | 0.06907 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 709483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709483 -388.99979 -388.99979 262.24786 298.81164 62.097886 425.83405 -388.99979 0 709500 -389.00267 -389.00267 17.560372 11.240693 12.336156 29.104267 -389.00267 0 709600 -389.00351 -389.00351 12.959698 -0.38197082 4.5384107 34.722655 -389.00351 0 709700 -389.00359 -389.00359 -2.3785489 -2.7932164 -2.0504773 -2.291953 -389.00359 0 709800 -389.00359 -389.00359 0.0014241646 0.002446303 -0.007302761 0.0091289517 -389.00359 0 709900 -389.00359 -389.00359 -6.336324e-08 1.9359684e-07 7.2019578e-07 -1.1038823e-06 -389.00359 0 710000 -389.00359 -389.00359 -1.7291984e-07 -1.4569334e-07 -1.8532493e-07 -1.8774126e-07 -389.00359 0 710054 -389.00359 -389.00359 -2.1843774e-09 -3.7737117e-09 2.4367528e-10 -3.0230958e-09 -389.00359 0 Loop time of 0.581616 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999785137 -389.003588501 -389.003588501 Force two-norm initial, final = 0.648042 8.78898e-12 Force max component initial, final = 0.51617 4.57579e-12 Final line search alpha, max atom move = 1 4.57579e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48455 | 0.48455 | 0.48455 | 0.0 | 83.31 Neigh | 0.031713 | 0.031713 | 0.031713 | 0.0 | 5.45 Comm | 0.01697 | 0.01697 | 0.01697 | 0.0 | 2.92 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.10 Other | | 0.04767 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 73 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 : 710054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710054 -389.0135 -389.0135 196.29415 239.54399 36.269237 313.06922 -389.0135 0 710100 -389.01525 -389.01525 -16.472062 -22.029515 -27.976744 0.59007315 -389.01525 0 710200 -389.01536 -389.01536 -4.9614993 -4.2087325 -7.7995333 -2.8762322 -389.01536 0 710300 -389.01536 -389.01536 -0.85332675 -0.14480641 -0.81817334 -1.5970005 -389.01536 0 710400 -389.01536 -389.01536 -0.51566599 -1.1067626 0.016615277 -0.45685063 -389.01536 0 710500 -389.01537 -389.01537 -0.051478702 -0.087723132 -0.12743228 0.060719306 -389.01537 0 710600 -389.01537 -389.01537 -4.8852322e-05 -0.00021976995 -0.00023305771 0.0003062707 -389.01537 0 710700 -389.01537 -389.01537 -4.9621888e-05 -7.0103113e-05 -2.9992252e-05 -4.8770299e-05 -389.01537 0 710800 -389.01537 -389.01537 6.8395523e-08 -2.4763154e-07 1.1976656e-06 -7.4484746e-07 -389.01537 0 710900 -389.01537 -389.01537 1.3279054e-08 3.3401254e-08 -5.0635475e-09 1.1499454e-08 -389.01537 0 710955 -389.01537 -389.01537 -1.5363148e-09 1.8457003e-09 -5.4469042e-09 -1.0077406e-09 -389.01537 0 Loop time of 0.899203 on 1 procs for 901 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 = -389.013499377 -389.015365016 -389.015365016 Force two-norm initial, final = 0.488629 7.81299e-12 Force max component initial, final = 0.37969 6.60956e-12 Final line search alpha, max atom move = 1 6.60956e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7673 | 0.7673 | 0.7673 | 0.0 | 85.33 Neigh | 0.029239 | 0.029239 | 0.029239 | 0.0 | 3.25 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 2.82 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.10 Other | | 0.07622 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 710955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710955 -389.02475 -389.02475 125.24842 166.17832 13.0028 196.56415 -389.02475 0 711000 -389.02538 -389.02538 -1.011412 0.7533458 -2.5999386 -1.1876432 -389.02538 0 711100 -389.02543 -389.02543 0.99026932 0.81889766 1.2967933 0.85511706 -389.02543 0 711200 -389.02544 -389.02544 0.026376709 0.060836039 -0.03835975 0.056653837 -389.02544 0 711300 -389.02544 -389.02544 0.105241 0.12423252 0.085468436 0.10602206 -389.02544 0 711400 -389.02544 -389.02544 -0.00020119473 -0.0022465935 -0.00052461455 0.0021676239 -389.02544 0 711500 -389.02544 -389.02544 -0.00040359156 -0.00085063452 0.00024047667 -0.00060061682 -389.02544 0 711600 -389.02544 -389.02544 -7.2753685e-06 -7.9978301e-06 -6.0984633e-06 -7.7298122e-06 -389.02544 0 711700 -389.02544 -389.02544 -5.6111932e-08 8.6950615e-07 2.163175e-08 -1.0594737e-06 -389.02544 0 711726 -389.02544 -389.02544 8.3996181e-08 9.1891456e-08 7.0413031e-08 8.9684057e-08 -389.02544 0 Loop time of 0.754384 on 1 procs for 771 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 = -389.024746457 -389.025435168 -389.025435168 Force two-norm initial, final = 0.317558 1.82242e-10 Force max component initial, final = 0.238482 1.11498e-10 Final line search alpha, max atom move = 1 1.11498e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65599 | 0.65599 | 0.65599 | 0.0 | 86.96 Neigh | 0.012073 | 0.012073 | 0.012073 | 0.0 | 1.60 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 2.76 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.10 Other | | 0.06456 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 711726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711726 -389.03067 -389.03067 53.607549 86.429687 -7.7615013 82.15446 -389.03067 0 711800 -389.03079 -389.03079 0.034945212 -1.1817062 3.7257921 -2.4392502 -389.03079 0 711900 -389.03079 -389.03079 -0.035123227 0.14943479 0.1737532 -0.42855767 -389.03079 0 712000 -389.03079 -389.03079 -0.00056056185 0.012844239 -0.0041685311 -0.010357394 -389.03079 0 712100 -389.03079 -389.03079 -8.6538828e-08 -5.307456e-07 1.4416678e-07 1.2696233e-07 -389.03079 0 712200 -389.03079 -389.03079 -1.8842862e-07 -2.7174569e-07 -9.7782457e-08 -1.957577e-07 -389.03079 0 712251 -389.03079 -389.03079 -1.4686614e-08 -2.9300957e-08 1.1815467e-09 -1.5940431e-08 -389.03079 0 Loop time of 0.542509 on 1 procs for 525 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 = -389.030668411 -389.030786467 -389.030786467 Force two-norm initial, final = 0.146784 4.07142e-11 Force max component initial, final = 0.104885 3.55579e-11 Final line search alpha, max atom move = 1 3.55579e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46748 | 0.46748 | 0.46748 | 0.0 | 86.17 Neigh | 0.012835 | 0.012835 | 0.012835 | 0.0 | 2.37 Comm | 0.015131 | 0.015131 | 0.015131 | 0.0 | 2.79 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.09 Other | | 0.04644 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 712251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712251 -389.03003 -389.03003 -15.936092 6.0369627 -26.900159 -26.945079 -389.03003 0 712300 -389.03004 -389.03004 1.9790893 -0.30261508 2.8654856 3.3743973 -389.03004 0 712400 -389.03004 -389.03004 0.20971627 0.52995987 -0.043117192 0.14230615 -389.03004 0 712500 -389.03004 -389.03004 0.18751336 0.34292709 -0.041797007 0.26141 -389.03004 0 712600 -389.03004 -389.03004 0.045617604 0.065954408 -0.00086803561 0.071766441 -389.03004 0 712700 -389.03004 -389.03004 0.00015703856 0.00014073553 0.00015741647 0.00017296368 -389.03004 0 712789 -389.03004 -389.03004 -1.0350778e-07 -1.3601381e-07 -7.9266877e-08 -9.524266e-08 -389.03004 0 Loop time of 0.528011 on 1 procs for 538 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 = -389.030030678 -389.030044641 -389.030044641 Force two-norm initial, final = 0.0474558 6.86207e-10 Force max component initial, final = 0.0327016 1.87886e-10 Final line search alpha, max atom move = 1 1.87886e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46585 | 0.46585 | 0.46585 | 0.0 | 88.23 Neigh | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.39 Comm | 0.01415 | 0.01415 | 0.01415 | 0.0 | 2.68 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.04534 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19409 ave 19409 max 19409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19409 Ave neighs/atom = 167.319 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 : 712789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712789 -389.02308 -389.02308 -84.352428 -73.85812 -45.920988 -133.27817 -389.02308 0 712800 -389.02331 -389.02331 6.2805593 -7.5010829 20.545747 5.797014 -389.02331 0 712900 -389.0234 -389.0234 -0.87128629 -1.92698 -0.078318619 -0.60856027 -389.0234 0 713000 -389.0234 -389.0234 -0.74238762 -0.53855125 -1.9505155 0.26190386 -389.0234 0 713100 -389.0234 -389.0234 -0.89356227 0.37325737 -1.2714644 -1.7824798 -389.0234 0 713200 -389.02341 -389.02341 0.53330554 0.35308261 0.93214204 0.31469195 -389.02341 0 713300 -389.02341 -389.02341 -0.0039264282 -0.0086206979 0.0048094168 -0.0079680033 -389.02341 0 713400 -389.02341 -389.02341 -8.8491887e-05 -9.3789074e-05 -0.00014586862 -2.5817969e-05 -389.02341 0 713421 -389.02341 -389.02341 1.3026071e-05 4.9388173e-05 -4.6796498e-05 3.6486538e-05 -389.02341 0 Loop time of 0.63205 on 1 procs for 632 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023082623 -389.023405756 -389.023405756 Force two-norm initial, final = 0.196832 2.39059e-07 Force max component initial, final = 0.161747 6.07076e-08 Final line search alpha, max atom move = 1 6.07076e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54719 | 0.54719 | 0.54719 | 0.0 | 86.57 Neigh | 0.013503 | 0.013503 | 0.013503 | 0.0 | 2.14 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 2.76 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05318 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 713421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713421 -389.01154 -389.01154 -151.99463 -151.51888 -65.751047 -238.71396 -389.01154 0 713500 -389.01263 -389.01263 5.5098501 -22.92177 7.5410006 31.91032 -389.01263 0 713600 -389.01264 -389.01264 0.45439695 3.1190566 0.3675987 -2.1234645 -389.01264 0 713700 -389.01264 -389.01264 0.066790481 -0.55936591 0.14657786 0.6131595 -389.01264 0 713800 -389.01264 -389.01264 -0.034732939 0.041134701 0.17179444 -0.31712796 -389.01264 0 713900 -389.01264 -389.01264 0.0067674951 0.0015665776 0.039550109 -0.020814202 -389.01264 0 714000 -389.01264 -389.01264 -0.00058499926 0.0018316374 2.1118711e-05 -0.0036077539 -389.01264 0 714100 -389.01264 -389.01264 -0.00018900299 -0.00099894682 0.00029535804 0.00013657981 -389.01264 0 714200 -389.01264 -389.01264 1.5815268e-09 1.9414449e-07 2.1417388e-07 -4.035738e-07 -389.01264 0 714300 -389.01264 -389.01264 8.1130635e-09 4.8194179e-09 1.5032447e-08 4.4873261e-09 -389.01264 0 714350 -389.01264 -389.01264 2.4184141e-09 3.0878438e-09 -1.0599989e-08 1.4767388e-08 -389.01264 0 Loop time of 0.941549 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011537079 -389.012639006 -389.012639006 Force two-norm initial, final = 0.358829 2.26585e-11 Force max component initial, final = 0.28966 1.79187e-11 Final line search alpha, max atom move = 1 1.79187e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80517 | 0.80517 | 0.80517 | 0.0 | 85.52 Neigh | 0.03045 | 0.03045 | 0.03045 | 0.0 | 3.23 Comm | 0.02671 | 0.02671 | 0.02671 | 0.0 | 2.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.09 Other | | 0.07815 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 714350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714350 -388.99875 -388.99875 -218.35956 -222.80533 -86.687819 -345.58554 -388.99875 0 714400 -389.00114 -389.00114 5.8107841 -2.8336309 -0.76001158 21.025995 -389.00114 0 714500 -389.00125 -389.00125 -1.4429783 -1.6984491 0.059597056 -2.6900828 -389.00125 0 714600 -389.00126 -389.00126 -2.4031034 0.18311545 -3.5048772 -3.8875485 -389.00126 0 714700 -389.00126 -389.00126 -0.70561546 -1.2474175 -0.98591563 0.11648678 -389.00126 0 714800 -389.00126 -389.00126 -0.13601756 0.021772134 -0.11138019 -0.31844462 -389.00126 0 714900 -389.00126 -389.00126 -0.29316686 -0.54264789 -0.038475894 -0.29837679 -389.00126 0 715000 -389.00126 -389.00126 -0.057042691 -0.075723192 -0.084648803 -0.010756078 -389.00126 0 715100 -389.00126 -389.00126 -0.0077845883 -0.0031038921 -0.011102582 -0.0091472904 -389.00126 0 715141 -389.00126 -389.00126 0.010111094 0.0088753551 0.012927117 0.0085308096 -389.00126 0 Loop time of 0.774925 on 1 procs for 791 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 = -388.998753221 -389.00126125 -389.00126125 Force two-norm initial, final = 0.519553 2.16874e-05 Force max component initial, final = 0.419218 1.56729e-05 Final line search alpha, max atom move = 1 1.56729e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66015 | 0.66015 | 0.66015 | 0.0 | 85.19 Neigh | 0.027293 | 0.027293 | 0.027293 | 0.0 | 3.52 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.06432 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 715141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715141 -388.99003 -388.99003 -283.35362 -284.43931 -109.67323 -455.94831 -388.99003 0 715200 -388.99451 -388.99451 -3.1317832 73.963614 -58.175392 -25.183572 -388.99451 0 715300 -388.9948 -388.9948 0.37521652 3.111977 -2.5184542 0.53212667 -388.9948 0 715400 -388.9948 -388.9948 0.24722091 0.28970623 -0.07917307 0.53112958 -388.9948 0 715500 -388.9948 -388.9948 -0.040460581 -0.54889674 1.6172359 -1.1897209 -388.9948 0 715600 -388.9948 -388.9948 -0.64843994 -0.6047289 -0.71999474 -0.62059618 -388.9948 0 715700 -388.9948 -388.9948 0.0044501489 0.013252292 0.0064393534 -0.006341199 -388.9948 0 715800 -388.9948 -388.9948 0.00011277521 0.00010530496 7.3280395e-05 0.00015974029 -388.9948 0 715900 -388.9948 -388.9948 -7.7654362e-07 -7.7462806e-07 -7.7482087e-07 -7.8018194e-07 -388.9948 0 716000 -388.9948 -388.9948 -3.8265427e-08 -1.3298178e-08 -1.6897764e-08 -8.4600339e-08 -388.9948 0 716010 -388.9948 -388.9948 8.4664845e-09 8.3979397e-09 7.1477198e-09 9.8537941e-09 -388.9948 0 Loop time of 0.909947 on 1 procs for 869 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 = -388.99002728 -388.994802971 -388.994802971 Force two-norm initial, final = 0.67852 1.90713e-11 Force max component initial, final = 0.552846 1.19478e-11 Final line search alpha, max atom move = 1 1.19478e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76564 | 0.76564 | 0.76564 | 0.0 | 84.14 Neigh | 0.041203 | 0.041203 | 0.041203 | 0.0 | 4.53 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 2.85 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.09 Other | | 0.07617 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 94 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 : 716010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716010 -388.99277 -388.99277 -344.91817 -331.69359 -135.04992 -568.01099 -388.99277 0 716100 -389.00066 -389.00066 -10.182253 -11.031639 -9.5674852 -9.9476335 -389.00066 0 716200 -389.00074 -389.00074 1.2556627 0.48017535 0.75847029 2.5283424 -389.00074 0 716300 -389.00074 -389.00074 0.11882455 0.18246088 0.099609983 0.074402778 -389.00074 0 716400 -389.00074 -389.00074 -0.1446347 0.67371252 -2.1083294 1.0007128 -389.00074 0 716500 -389.00074 -389.00074 -0.10752209 -0.090175763 -0.11887235 -0.11351817 -389.00074 0 716600 -389.00074 -389.00074 2.7446782e-05 0.00018912932 8.2236871e-05 -0.00018902584 -389.00074 0 716637 -389.00074 -389.00074 -1.5055906e-06 -1.4542511e-05 3.2377348e-05 -2.2351609e-05 -389.00074 0 Loop time of 0.626838 on 1 procs for 627 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 = -388.99276589 -389.000740517 -389.000740517 Force two-norm initial, final = 0.831394 1.10127e-07 Force max component initial, final = 0.68828 3.91939e-08 Final line search alpha, max atom move = 1 3.91939e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52677 | 0.52677 | 0.52677 | 0.0 | 84.04 Neigh | 0.030656 | 0.030656 | 0.030656 | 0.0 | 4.89 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 2.86 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.10 Other | | 0.05076 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 716637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716637 -389.01561 -389.01561 -393.90674 -355.16687 -159.21374 -667.33963 -389.01561 0 716700 -389.02613 -389.02613 -7.2062792 -15.88285 1.0243206 -6.7603079 -389.02613 0 716800 -389.02679 -389.02679 -10.233245 -4.7250999 -14.380249 -11.594386 -389.02679 0 716900 -389.02683 -389.02683 -10.082453 -4.0901967 -11.853635 -14.303526 -389.02683 0 717000 -389.02688 -389.02688 12.31918 -11.058058 44.046199 3.9693992 -389.02688 0 717100 -389.02692 -389.02692 -0.28767077 -0.10340113 -0.37829739 -0.38131378 -389.02692 0 717200 -389.02692 -389.02692 -0.036469657 -0.081579507 0.1350208 -0.16285026 -389.02692 0 717300 -389.02692 -389.02692 -3.3531058e-05 0.00020396456 -0.00012060146 -0.00018395627 -389.02692 0 717400 -389.02692 -389.02692 -2.7958423e-07 -1.7506396e-07 -7.6513972e-07 1.0145099e-07 -389.02692 0 717500 -389.02692 -389.02692 -3.8069905e-09 -1.5819557e-08 5.2049052e-09 -8.0631949e-10 -389.02692 0 717575 -389.02692 -389.02692 -8.0734293e-09 -9.5346088e-09 -8.2485337e-09 -6.4371453e-09 -389.02692 0 Loop time of 0.992063 on 1 procs for 938 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 = -389.015610313 -389.026923483 -389.026923483 Force two-norm initial, final = 0.957632 1.80186e-11 Force max component initial, final = 0.807946 1.15327e-11 Final line search alpha, max atom move = 1 1.15327e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81424 | 0.81424 | 0.81424 | 0.0 | 82.08 Neigh | 0.068179 | 0.068179 | 0.068179 | 0.0 | 6.87 Comm | 0.02941 | 0.02941 | 0.02941 | 0.0 | 2.96 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.07914 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 153 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 : 717575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717575 -389.06476 -389.06476 -417.90158 -344.87142 -176.30749 -732.52582 -389.06476 0 717600 -389.07475 -389.07475 63.664982 -42.636267 135.98764 97.643574 -389.07475 0 717700 -389.07691 -389.07691 26.416011 64.262183 7.0181598 7.967691 -389.07691 0 717800 -389.07771 -389.07771 -85.616534 -116.89326 -66.092777 -73.86356 -389.07771 0 717900 -389.07785 -389.07785 5.2166607 5.8766375 5.3370997 4.4362448 -389.07785 0 718000 -389.07786 -389.07786 0.024028758 1.0736004 1.0685304 -2.0700445 -389.07786 0 718100 -389.07786 -389.07786 0.055878904 0.22056418 0.24154817 -0.29447564 -389.07786 0 718200 -389.07786 -389.07786 0.07732182 0.044954341 0.039924769 0.14708635 -389.07786 0 718300 -389.07786 -389.07786 0.00016486231 -0.0028354725 0.0021896779 0.0011403815 -389.07786 0 718344 -389.07786 -389.07786 0.001574532 0.0014719359 0.0016817218 0.0015699382 -389.07786 0 Loop time of 0.870201 on 1 procs for 769 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.064757079 -389.077855946 -389.077855946 Force two-norm initial, final = 1.02853 3.35719e-06 Force max component initial, final = 0.885956 2.03162e-06 Final line search alpha, max atom move = 1 2.03162e-06 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66715 | 0.66715 | 0.66715 | 0.0 | 76.67 Neigh | 0.10786 | 0.10786 | 0.10786 | 0.0 | 12.39 Comm | 0.028332 | 0.028332 | 0.028332 | 0.0 | 3.26 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.06597 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 241 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 : 718344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718344 -389.13905 -389.13905 -408.99193 -300.78337 -180.55518 -745.63723 -389.13905 0 718400 -389.15051 -389.15051 -7.2769184 -24.023033 5.8386295 -3.6463519 -389.15051 0 718500 -389.15133 -389.15133 -4.2326265 -20.234457 13.260458 -5.7238807 -389.15133 0 718600 -389.15135 -389.15135 -0.76203364 -0.093973971 -0.94016527 -1.2519617 -389.15135 0 718700 -389.15135 -389.15135 -1.4846988 -2.0074481 -2.216389 -0.23025926 -389.15135 0 718800 -389.15135 -389.15135 -0.013925251 -0.00068398678 -0.03679083 -0.0043009371 -389.15135 0 718900 -389.15135 -389.15135 -0.0023491874 -0.0034471108 -0.00045519046 -0.0031452609 -389.15135 0 719000 -389.15135 -389.15135 -0.00018274689 -0.00013169799 -0.00020656359 -0.00020997907 -389.15135 0 719100 -389.15135 -389.15135 1.3681436e-05 1.0594614e-05 1.6692519e-05 1.3757175e-05 -389.15135 0 719200 -389.15135 -389.15135 -3.0565766e-09 9.7675852e-09 -6.1983319e-09 -1.2738983e-08 -389.15135 0 719255 -389.15135 -389.15135 2.4394598e-10 -1.5798104e-09 -3.4905729e-09 5.8022212e-09 -389.15135 0 Loop time of 0.970378 on 1 procs for 911 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139046572 -389.15135355 -389.15135355 Force two-norm initial, final = 1.02411 1.45316e-11 Force max component initial, final = 0.900851 7.01102e-12 Final line search alpha, max atom move = 1 7.01102e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80312 | 0.80312 | 0.80312 | 0.0 | 82.76 Neigh | 0.05876 | 0.05876 | 0.05876 | 0.0 | 6.06 Comm | 0.028492 | 0.028492 | 0.028492 | 0.0 | 2.94 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.10 Other | | 0.07887 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 719255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719255 -389.22933 -389.22933 -371.2499 -237.52506 -170.3048 -705.91982 -389.22933 0 719300 -389.2381 -389.2381 -253.97462 -416.12505 -182.55583 -163.24299 -389.2381 0 719400 -389.23904 -389.23904 -4.9428477 -4.1560507 -4.8363093 -5.8361832 -389.23904 0 719500 -389.23905 -389.23905 -0.46136298 -0.48253545 -0.64355098 -0.25800252 -389.23905 0 719600 -389.23905 -389.23905 0.54414765 0.11575484 0.34556796 1.1711201 -389.23905 0 719700 -389.23905 -389.23905 -0.044263105 -0.25895021 -0.031234269 0.15739516 -389.23905 0 719800 -389.23905 -389.23905 -0.00026838568 -0.00012628474 -0.00029278245 -0.00038608985 -389.23905 0 719900 -389.23905 -389.23905 -1.0242301e-05 -8.6313507e-06 -1.0599044e-05 -1.1496508e-05 -389.23905 0 720000 -389.23905 -389.23905 -5.6621171e-08 6.0550461e-07 -1.1741347e-06 3.9876659e-07 -389.23905 0 720100 -389.23905 -389.23905 7.624961e-09 6.1011013e-09 7.2185285e-09 9.5552532e-09 -389.23905 0 720125 -389.23905 -389.23905 -1.7202839e-09 -6.5982967e-09 1.023353e-09 4.1409214e-10 -389.23905 0 Loop time of 0.90355 on 1 procs for 870 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 = -389.22933097 -389.239050933 -389.239050933 Force two-norm initial, final = 0.95018 1.08522e-11 Force max component initial, final = 0.85204 7.95643e-12 Final line search alpha, max atom move = 1 7.95643e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75004 | 0.75004 | 0.75004 | 0.0 | 83.01 Neigh | 0.053061 | 0.053061 | 0.053061 | 0.0 | 5.87 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 2.91 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.07315 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 720125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720125 -389.32319 -389.32319 -316.9164 -174.65272 -148.47757 -627.61891 -389.32319 0 720200 -389.3297 -389.3297 -2.751863 -2.0783423 -6.1884745 0.011227795 -389.3297 0 720300 -389.32991 -389.32991 0.49620501 1.3781185 -0.36878732 0.47928389 -389.32991 0 720400 -389.32991 -389.32991 -0.24296679 -0.23112708 -0.3200368 -0.17773648 -389.32991 0 720500 -389.32991 -389.32991 -0.069869227 -0.26636414 0.13968584 -0.082929377 -389.32991 0 720600 -389.32992 -389.32992 -0.0028851688 -0.028031367 -0.0051863337 0.024562194 -389.32992 0 720700 -389.32992 -389.32992 -0.0017504413 -0.0017826871 -0.0014541769 -0.00201446 -389.32992 0 720800 -389.32992 -389.32992 -2.0220194e-05 -0.00013651057 2.0006421e-05 5.5843572e-05 -389.32992 0 720820 -389.32992 -389.32992 -5.9381852e-05 -7.5839472e-05 -4.949451e-05 -5.2811576e-05 -389.32992 0 Loop time of 0.756356 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 = -389.323189168 -389.329915017 -389.329915017 Force two-norm initial, final = 0.830718 1.32588e-07 Force max component initial, final = 0.756932 9.13916e-08 Final line search alpha, max atom move = 1 9.13916e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63028 | 0.63028 | 0.63028 | 0.0 | 83.33 Neigh | 0.040914 | 0.040914 | 0.040914 | 0.0 | 5.41 Comm | 0.021908 | 0.021908 | 0.021908 | 0.0 | 2.90 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.09 Other | | 0.06242 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 720820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720820 -389.4094 -389.4094 -258.18184 -126.70139 -119.77503 -528.06911 -389.4094 0 720900 -389.41349 -389.41349 -5.6712567 -7.1722985 -4.5191413 -5.3223302 -389.41349 0 721000 -389.41357 -389.41357 -3.2765926 -5.0135853 -6.404495 1.5883026 -389.41357 0 721100 -389.41357 -389.41357 -0.03040599 -0.011349528 -0.054306827 -0.025561614 -389.41357 0 721200 -389.41357 -389.41357 -0.093136116 -0.090595992 -0.10700625 -0.081806109 -389.41357 0 721300 -389.41357 -389.41357 -0.0010877462 -0.0042830291 0.001067348 -4.7557538e-05 -389.41357 0 721400 -389.41357 -389.41357 2.0185008e-05 -0.00015686128 0.0002505162 -3.3099889e-05 -389.41357 0 721500 -389.41357 -389.41357 -1.327703e-07 -1.8909732e-05 2.8741272e-06 1.5637294e-05 -389.41357 0 721600 -389.41357 -389.41357 -1.383506e-07 -1.3664515e-07 -1.4128908e-07 -1.3711757e-07 -389.41357 0 721660 -389.41357 -389.41357 1.1145538e-09 1.7521245e-08 -9.0956635e-09 -5.0819206e-09 -389.41357 0 Loop time of 0.877104 on 1 procs for 840 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 = -389.409398842 -389.413567043 -389.413567043 Force two-norm initial, final = 0.690256 2.48407e-11 Force max component initial, final = 0.636486 2.11052e-11 Final line search alpha, max atom move = 1 2.11052e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73807 | 0.73807 | 0.73807 | 0.0 | 84.15 Neigh | 0.040674 | 0.040674 | 0.040674 | 0.0 | 4.64 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 2.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.0721 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 721660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721660 -389.47981 -389.47981 -202.18265 -99.241262 -88.292965 -419.01373 -389.47981 0 721700 -389.48194 -389.48194 -2.6363465 -6.174581 -4.8238283 3.0893696 -389.48194 0 721800 -389.48209 -389.48209 7.0260871 9.0855132 8.82158 3.1711681 -389.48209 0 721900 -389.4821 -389.4821 0.5162331 0.44169643 0.58096096 0.52604191 -389.4821 0 722000 -389.4821 -389.4821 0.01632114 0.0094930953 0.038771885 0.00069843853 -389.4821 0 722100 -389.4821 -389.4821 -1.3472107e-08 -9.72846e-07 -1.0671982e-06 1.9996279e-06 -389.4821 0 722119 -389.4821 -389.4821 6.6480317e-06 -1.5977628e-05 2.5949609e-05 9.9721142e-06 -389.4821 0 Loop time of 0.466286 on 1 procs for 459 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 = -389.479809227 -389.482097277 -389.482097277 Force two-norm initial, final = 0.543868 3.92513e-08 Force max component initial, final = 0.504815 3.12522e-08 Final line search alpha, max atom move = 1 3.12522e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38164 | 0.38164 | 0.38164 | 0.0 | 81.85 Neigh | 0.034107 | 0.034107 | 0.034107 | 0.0 | 7.31 Comm | 0.013969 | 0.013969 | 0.013969 | 0.0 | 3.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.10 Other | | 0.03603 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 80 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 : 722119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722119 -389.52946 -389.52946 -147.70947 -83.510446 -56.778036 -302.83994 -389.52946 0 722200 -389.53047 -389.53047 -0.82941083 2.3884067 -1.7794958 -3.0971433 -389.53047 0 722300 -389.5305 -389.5305 1.5334246 2.1030833 0.80977204 1.6874186 -389.5305 0 722400 -389.5305 -389.5305 0.31065773 -0.5192985 0.42489483 1.0263769 -389.5305 0 722500 -389.5305 -389.5305 0.016606929 0.90516776 -0.35810906 -0.49723791 -389.5305 0 722600 -389.5305 -389.5305 0.00073841466 0.0023882421 -0.0054118541 0.0052388559 -389.5305 0 722700 -389.5305 -389.5305 -0.0025150097 -0.0018234563 -0.0052969237 -0.00042464912 -389.5305 0 722800 -389.5305 -389.5305 -0.00018348681 -0.00021253089 -0.00014252888 -0.00019540067 -389.5305 0 722900 -389.5305 -389.5305 -5.498612e-09 -2.8554772e-08 1.0418261e-09 1.101711e-08 -389.5305 0 723000 -389.5305 -389.5305 -1.1066239e-10 -7.175088e-11 9.8333537e-11 -3.5856982e-10 -389.5305 0 723004 -389.5305 -389.5305 2.9720892e-09 3.19346e-09 3.3237401e-09 2.3990676e-09 -389.5305 0 Loop time of 0.93103 on 1 procs for 885 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 = -389.529461832 -389.530495962 -389.530495962 Force two-norm initial, final = 0.393197 6.5314e-12 Force max component initial, final = 0.364735 4.00198e-12 Final line search alpha, max atom move = 1 4.00198e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78735 | 0.78735 | 0.78735 | 0.0 | 84.57 Neigh | 0.039905 | 0.039905 | 0.039905 | 0.0 | 4.29 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 2.83 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.03 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.07635 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 723004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723004 -389.5562 -389.5562 -91.375613 -64.603251 -27.029149 -182.49444 -389.5562 0 723100 -389.55651 -389.55651 -0.52747523 -0.97563139 -0.048637898 -0.5581564 -389.55651 0 723200 -389.55651 -389.55651 0.13435386 0.13934267 0.13169904 0.13201987 -389.55651 0 723300 -389.55651 -389.55651 -0.0023965202 -0.0013466984 -0.0017841423 -0.0040587198 -389.55651 0 723400 -389.55651 -389.55651 -4.9067352e-05 -4.1378534e-05 -4.9127726e-05 -5.6695796e-05 -389.55651 0 723500 -389.55651 -389.55651 -3.9119382e-10 -6.2765947e-10 5.2495228e-09 -5.7954448e-09 -389.55651 0 723575 -389.55651 -389.55651 9.981217e-10 4.2998213e-09 -1.2396375e-09 -6.5818663e-11 -389.55651 0 Loop time of 0.576885 on 1 procs for 571 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 = -389.55619748 -389.556508605 -389.556508605 Force two-norm initial, final = 0.239168 8.11133e-12 Force max component initial, final = 0.219745 5.17675e-12 Final line search alpha, max atom move = 1 5.17675e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49636 | 0.49636 | 0.49636 | 0.0 | 86.04 Neigh | 0.016224 | 0.016224 | 0.016224 | 0.0 | 2.81 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 2.78 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.0476 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 723575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723575 -389.56036 -389.56036 -32.134676 -34.083653 -0.47399464 -61.846382 -389.56036 0 723600 -389.56038 -389.56038 -1.7093661 8.7544132 -2.6077927 -11.274719 -389.56038 0 723700 -389.56038 -389.56038 -0.084188057 -0.37646352 0.1388602 -0.014960843 -389.56038 0 723800 -389.56038 -389.56038 -0.065168653 0.16488983 -0.045165485 -0.3152303 -389.56038 0 723900 -389.56038 -389.56038 -0.031979032 0.07826872 -0.11542226 -0.058783561 -389.56038 0 724000 -389.56038 -389.56038 0.002420688 0.0027540399 0.003138678 0.001369346 -389.56038 0 724100 -389.56038 -389.56038 0.00011318931 9.9235264e-05 0.00014949805 9.083463e-05 -389.56038 0 724200 -389.56038 -389.56038 6.9945474e-06 8.2254888e-06 7.9590101e-06 4.7991434e-06 -389.56038 0 724300 -389.56038 -389.56038 -8.2699586e-09 1.40205e-07 -1.2693777e-07 -3.8077111e-08 -389.56038 0 724386 -389.56038 -389.56038 -1.7015934e-09 -1.2792967e-09 -9.7109495e-10 -2.8543885e-09 -389.56038 0 Loop time of 0.808816 on 1 procs for 811 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 = -389.560361899 -389.560383998 -389.560383998 Force two-norm initial, final = 0.0853566 6.63578e-12 Force max component initial, final = 0.0744608 3.43665e-12 Final line search alpha, max atom move = 1 3.43665e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71166 | 0.71166 | 0.71166 | 0.0 | 87.99 Neigh | 0.0060604 | 0.0060604 | 0.0060604 | 0.0 | 0.75 Comm | 0.021576 | 0.021576 | 0.021576 | 0.0 | 2.67 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.06855 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 724386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724386 -389.54447 -389.54447 24.857065 2.1554078 20.63823 51.777557 -389.54447 0 724400 -389.54453 -389.54453 -3.3270648 -3.3776223 0.49315582 -7.0967278 -389.54453 0 724500 -389.54453 -389.54453 -0.89843529 -0.4904338 -1.3558737 -0.84899834 -389.54453 0 724600 -389.54453 -389.54453 -0.35293739 -0.35768329 -0.36488755 -0.33624132 -389.54453 0 724700 -389.54453 -389.54453 -0.066752724 -0.1412166 0.0037979107 -0.062839481 -389.54453 0 724800 -389.54453 -389.54453 -0.0079236061 -0.01462869 -0.0078128953 -0.0013292332 -389.54453 0 724900 -389.54453 -389.54453 0.0037691715 0.0021276095 0.0077308734 0.0014490316 -389.54453 0 725000 -389.54453 -389.54453 0.00013699214 0.00014160017 0.00012513308 0.00014424318 -389.54453 0 725100 -389.54453 -389.54453 -5.110951e-05 -5.1162264e-05 -5.1248403e-05 -5.0917864e-05 -389.54453 0 725200 -389.54453 -389.54453 1.3645441e-07 1.1724933e-07 1.9394607e-07 9.8167839e-08 -389.54453 0 725266 -389.54453 -389.54453 2.5431268e-08 5.9270557e-08 8.6952172e-09 8.3280303e-09 -389.54453 0 Loop time of 0.880702 on 1 procs for 880 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 = -389.544465736 -389.544534169 -389.544534169 Force two-norm initial, final = 0.0725628 7.38293e-11 Force max component initial, final = 0.0623356 7.13609e-11 Final line search alpha, max atom move = 1 7.13609e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77041 | 0.77041 | 0.77041 | 0.0 | 87.48 Neigh | 0.010114 | 0.010114 | 0.010114 | 0.0 | 1.15 Comm | 0.023649 | 0.023649 | 0.023649 | 0.0 | 2.69 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.09 Other | | 0.07551 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 725266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725266 -389.51274 -389.51274 75.187828 38.273653 34.523496 152.76633 -389.51274 0 725300 -389.51305 -389.51305 -12.850535 -35.046946 10.087231 -13.591889 -389.51305 0 725400 -389.51308 -389.51308 -1.3650391 -0.91794798 -2.0960604 -1.081109 -389.51308 0 725500 -389.51308 -389.51308 -0.0084478528 0.0029459672 -0.0084930603 -0.019796465 -389.51308 0 725600 -389.51308 -389.51308 -0.0024117262 0.0030513816 -0.00032853789 -0.0099580224 -389.51308 0 725700 -389.51308 -389.51308 -0.00098103998 -0.0010993528 -0.00096182789 -0.00088193921 -389.51308 0 725800 -389.51308 -389.51308 -1.0967949e-07 4.9026377e-06 -3.1937281e-06 -2.0379481e-06 -389.51308 0 725900 -389.51308 -389.51308 -2.1248761e-08 -1.3200654e-07 2.1037105e-07 -1.421108e-07 -389.51308 0 725981 -389.51308 -389.51308 -3.5102927e-09 9.2072451e-09 -3.7636581e-09 -1.5974465e-08 -389.51308 0 Loop time of 0.668412 on 1 procs for 715 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 = -389.512740061 -389.513076776 -389.513076776 Force two-norm initial, final = 0.201232 2.28179e-11 Force max component initial, final = 0.183924 1.92314e-11 Final line search alpha, max atom move = 1 1.92314e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5819 | 0.5819 | 0.5819 | 0.0 | 87.06 Neigh | 0.013829 | 0.013829 | 0.013829 | 0.0 | 2.07 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 2.70 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.05387 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 725981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725981 -389.47049 -389.47049 115.99735 70.197187 41.168655 236.62621 -389.47049 0 726000 -389.47105 -389.47105 -9.124734 4.3632697 -1.3567589 -30.380713 -389.47105 0 726100 -389.47119 -389.47119 -2.5627846 -1.6447174 -1.2919315 -4.751705 -389.47119 0 726200 -389.47119 -389.47119 -2.8183309 -4.4474811 -1.8107317 -2.1967799 -389.47119 0 726300 -389.4712 -389.4712 -1.3945841 -0.18333378 -2.0172823 -1.9831361 -389.4712 0 726400 -389.4712 -389.4712 -0.57081784 -1.3178224 -0.17571444 -0.21891673 -389.4712 0 726500 -389.4712 -389.4712 -0.28249434 0.058121774 -0.58460967 -0.32099512 -389.4712 0 726600 -389.4712 -389.4712 -0.18857061 -0.19803594 -0.35125531 -0.016420593 -389.4712 0 726700 -389.4712 -389.4712 0.14161648 0.15098377 0.15813158 0.1157341 -389.4712 0 726800 -389.4712 -389.4712 0.00073673062 0.0017120163 0.00063117647 -0.00013300097 -389.4712 0 726900 -389.4712 -389.4712 0.0024736 0.004900467 0.004116627 -0.0015962941 -389.4712 0 727000 -389.4712 -389.4712 0.00031125656 0.00033972003 0.00026189608 0.00033215358 -389.4712 0 727100 -389.4712 -389.4712 1.9099414e-07 7.0263409e-07 1.7881866e-07 -3.0847035e-07 -389.4712 0 727200 -389.4712 -389.4712 3.9959271e-09 6.953758e-09 2.5671416e-09 2.4668816e-09 -389.4712 0 727300 -389.4712 -389.4712 4.9752112e-09 4.5301644e-09 3.5799171e-09 6.8155521e-09 -389.4712 0 727400 -389.4712 -389.4712 3.6364019e-10 2.4495705e-10 4.2130365e-10 4.2465988e-10 -389.4712 0 727416 -389.4712 -389.4712 -2.5526285e-09 3.7797534e-09 -7.1052371e-09 -4.3324018e-09 -389.4712 0 Loop time of 1.41795 on 1 procs for 1435 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 = -389.470493642 -389.47120386 -389.47120386 Force two-norm initial, final = 0.309719 1.10981e-11 Force max component initial, final = 0.284919 8.55762e-12 Final line search alpha, max atom move = 1 8.55762e-12 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2346 | 1.2346 | 1.2346 | 0.0 | 87.07 Neigh | 0.024715 | 0.024715 | 0.024715 | 0.0 | 1.74 Comm | 0.038397 | 0.038397 | 0.038397 | 0.0 | 2.71 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.10 Other | | 0.1186 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 727416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727416 -389.42341 -389.42341 145.96288 95.67136 42.578465 299.63883 -389.42341 0 727500 -389.42446 -389.42446 -2.2521494 -2.4476924 -1.9815465 -2.3272094 -389.42446 0 727600 -389.42448 -389.42448 -0.0027558474 -0.0034875082 -0.010397343 0.0056173089 -389.42448 0 727700 -389.42448 -389.42448 -0.092834719 -0.10794934 -0.01126989 -0.15928492 -389.42448 0 727770 -389.42448 -389.42448 -0.0014698128 -0.0029443161 -0.0028885195 0.0014233972 -389.42448 0 Loop time of 0.402538 on 1 procs for 354 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 = -389.423410305 -389.424483293 -389.424483293 Force two-norm initial, final = 0.391129 6.01051e-06 Force max component initial, final = 0.360855 3.54655e-06 Final line search alpha, max atom move = 1 3.54655e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32343 | 0.32343 | 0.32343 | 0.0 | 80.35 Neigh | 0.034001 | 0.034001 | 0.034001 | 0.0 | 8.45 Comm | 0.012232 | 0.012232 | 0.012232 | 0.0 | 3.04 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.09 Other | | 0.03244 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 727770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727770 -389.37688 -389.37688 164.88698 113.09902 40.891441 340.67049 -389.37688 0 727800 -389.37803 -389.37803 25.834195 32.312423 68.031212 -22.841049 -389.37803 0 727900 -389.3782 -389.3782 1.3546404 5.6640154 -0.16839853 -1.4316957 -389.3782 0 728000 -389.37821 -389.37821 -0.058827988 -0.10820569 -0.13852879 0.070250518 -389.37821 0 728100 -389.37821 -389.37821 -0.10797982 -0.20281689 0.038253706 -0.15937627 -389.37821 0 728200 -389.37821 -389.37821 -0.047559854 -0.037192787 -0.053007012 -0.052479762 -389.37821 0 728281 -389.37821 -389.37821 0.029220686 0.030175701 0.026801902 0.030684455 -389.37821 0 Loop time of 0.530592 on 1 procs for 511 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 = -389.376882186 -389.378208485 -389.378208485 Force two-norm initial, final = 0.443637 6.17391e-05 Force max component initial, final = 0.410363 3.69568e-05 Final line search alpha, max atom move = 1 3.69568e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43526 | 0.43526 | 0.43526 | 0.0 | 82.03 Neigh | 0.035748 | 0.035748 | 0.035748 | 0.0 | 6.74 Comm | 0.015731 | 0.015731 | 0.015731 | 0.0 | 2.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.04327 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 728281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728281 -389.33544 -389.33544 171.78247 119.80387 37.702602 357.84095 -389.33544 0 728300 -389.33645 -389.33645 -16.29494 5.2870094 -36.7063 -17.46553 -389.33645 0 728400 -389.33682 -389.33682 -8.6624976 -5.42515 -9.2896284 -11.272715 -389.33682 0 728500 -389.33683 -389.33683 -1.2960538 -0.12452339 -0.76597507 -2.9976631 -389.33683 0 728600 -389.33683 -389.33683 -0.15530681 -0.26129796 -0.024830608 -0.17979187 -389.33683 0 728700 -389.33683 -389.33683 0.005632738 0.098317824 -0.040031946 -0.041387663 -389.33683 0 728800 -389.33683 -389.33683 -0.00012471849 0.00059637318 -0.00080983888 -0.00016068977 -389.33683 0 728900 -389.33683 -389.33683 0.00010496913 0.0001020026 9.5203928e-05 0.00011770085 -389.33683 0 729000 -389.33683 -389.33683 3.8943472e-07 4.8020259e-07 4.360971e-07 2.5200448e-07 -389.33683 0 729100 -389.33683 -389.33683 2.7983458e-09 -2.6345433e-09 5.1203492e-09 5.9092315e-09 -389.33683 0 729149 -389.33683 -389.33683 -3.8259372e-09 -2.4055703e-09 -2.2854989e-09 -6.7867424e-09 -389.33683 0 Loop time of 0.875778 on 1 procs for 868 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 = -389.335437473 -389.336826859 -389.336826859 Force two-norm initial, final = 0.464233 9.23397e-12 Force max component initial, final = 0.431164 8.17621e-12 Final line search alpha, max atom move = 1 8.17621e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7503 | 0.7503 | 0.7503 | 0.0 | 85.67 Neigh | 0.027636 | 0.027636 | 0.027636 | 0.0 | 3.16 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 2.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.07246 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 729149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729149 -389.30226 -389.30226 164.92435 112.20018 33.686175 348.88669 -389.30226 0 729200 -389.30335 -389.30335 24.559922 37.219042 20.992784 15.467941 -389.30335 0 729300 -389.30348 -389.30348 -1.0902395 3.5964364 -7.7407794 0.87362445 -389.30348 0 729400 -389.30349 -389.30349 -0.0041433154 0.035182115 -0.034195823 -0.013416238 -389.30349 0 729500 -389.30349 -389.30349 -0.013450481 -0.0057983874 -0.0089769204 -0.025576135 -389.30349 0 729600 -389.30349 -389.30349 -1.7012573e-05 -2.1371221e-05 -2.055929e-05 -9.1072073e-06 -389.30349 0 729700 -389.30349 -389.30349 -4.127984e-08 -3.0023412e-08 -7.7742088e-08 -1.607402e-08 -389.30349 0 729800 -389.30349 -389.30349 -7.941626e-10 5.2004859e-09 -5.3431215e-09 -2.2398523e-09 -389.30349 0 729860 -389.30349 -389.30349 -7.3670964e-10 -8.4521659e-10 -5.389387e-10 -8.2597364e-10 -389.30349 0 Loop time of 0.754786 on 1 procs for 711 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 = -389.302262944 -389.303486693 -389.303486693 Force two-norm initial, final = 0.449145 1.72579e-12 Force max component initial, final = 0.420499 1.01893e-12 Final line search alpha, max atom move = 1 1.01893e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63567 | 0.63567 | 0.63567 | 0.0 | 84.22 Neigh | 0.033935 | 0.033935 | 0.033935 | 0.0 | 4.50 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 2.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.06277 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 729860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729860 -389.27898 -389.27898 144.01308 88.201372 29.314568 314.52331 -389.27898 0 729900 -389.27975 -389.27975 -3.7732152 -4.0618134 -3.4862521 -3.7715801 -389.27975 0 730000 -389.27986 -389.27986 0.2598723 -0.046908964 -0.29439858 1.1209244 -389.27986 0 730100 -389.27986 -389.27986 0.13606703 0.081848952 0.14281039 0.18354174 -389.27986 0 730200 -389.27986 -389.27986 0.073304375 0.0087843252 0.13755765 0.073571147 -389.27986 0 730300 -389.27986 -389.27986 1.8962884e-05 -1.1702032e-05 2.2820179e-05 4.5770506e-05 -389.27986 0 730313 -389.27986 -389.27986 -0.00020365802 -0.00025515204 -0.00016416061 -0.00019166141 -389.27986 0 Loop time of 0.466655 on 1 procs for 453 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 = -389.278983081 -389.27986375 -389.27986375 Force two-norm initial, final = 0.39902 4.53886e-07 Force max component initial, final = 0.379193 3.07678e-07 Final line search alpha, max atom move = 1 3.07678e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39262 | 0.39262 | 0.39262 | 0.0 | 84.14 Neigh | 0.022426 | 0.022426 | 0.022426 | 0.0 | 4.81 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 2.85 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.10 Other | | 0.03776 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730313 -389.26593 -389.26593 114.10383 52.831256 26.791145 262.68908 -389.26593 0 730400 -389.26642 -389.26642 3.2759649 -6.3997607 9.1841794 7.0434761 -389.26642 0 730500 -389.26643 -389.26643 -0.35792798 -0.59557533 -0.11375199 -0.36445663 -389.26643 0 730600 -389.26643 -389.26643 -0.26120673 -0.30303041 -0.21326795 -0.26732182 -389.26643 0 730700 -389.26643 -389.26643 0.43202389 0.43544813 0.51180162 0.34882193 -389.26643 0 730800 -389.26643 -389.26643 -0.007880919 -0.00086304273 -0.011133602 -0.011646112 -389.26643 0 730900 -389.26643 -389.26643 3.4383726e-06 -0.00015763047 7.0012523e-05 9.793306e-05 -389.26643 0 731000 -389.26643 -389.26643 3.2689023e-05 2.9639591e-05 7.3970018e-05 -5.5425394e-06 -389.26643 0 731100 -389.26643 -389.26643 2.4027692e-08 -4.8120799e-08 7.0687597e-08 4.9516278e-08 -389.26643 0 731132 -389.26643 -389.26643 7.8811081e-08 1.2535501e-07 4.8085587e-08 6.2992651e-08 -389.26643 0 Loop time of 0.818624 on 1 procs for 819 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 = -389.265925081 -389.266432137 -389.266432137 Force two-norm initial, final = 0.326603 1.81868e-10 Force max component initial, final = 0.316783 1.51198e-10 Final line search alpha, max atom move = 1 1.51198e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69573 | 0.69573 | 0.69573 | 0.0 | 84.99 Neigh | 0.030772 | 0.030772 | 0.030772 | 0.0 | 3.76 Comm | 0.023263 | 0.023263 | 0.023263 | 0.0 | 2.84 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.06791 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 731132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731132 -389.26272 -389.26272 79.556096 11.978381 26.796685 199.89322 -389.26272 0 731200 -389.26293 -389.26293 2.8357614 2.9907035 7.1552455 -1.6386649 -389.26293 0 731300 -389.26294 -389.26294 1.9294872 2.4183228 0.50760303 2.8625358 -389.26294 0 731400 -389.26294 -389.26294 1.9457655 3.4939822 1.2414436 1.1018706 -389.26294 0 731500 -389.26294 -389.26294 1.2588271 1.2154929 1.2888741 1.2721144 -389.26294 0 731600 -389.26295 -389.26295 0.61403027 1.660845 -0.0090259161 0.19027176 -389.26295 0 731700 -389.26295 -389.26295 0.26656865 -0.070210419 0.3917185 0.47819787 -389.26295 0 731800 -389.26295 -389.26295 0.21899822 0.0094968737 0.2035543 0.44394349 -389.26295 0 731900 -389.26295 -389.26295 -0.0035422702 0.0011861622 -0.004282437 -0.0075305357 -389.26295 0 731966 -389.26295 -389.26295 0.00015213784 0.0022294508 -0.0017288939 -4.4143357e-05 -389.26295 0 Loop time of 0.785821 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 = -389.262716386 -389.262946403 -389.262946403 Force two-norm initial, final = 0.24476 4.51648e-06 Force max component initial, final = 0.241105 2.68957e-06 Final line search alpha, max atom move = 1 2.68957e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68262 | 0.68262 | 0.68262 | 0.0 | 86.87 Neigh | 0.016065 | 0.016065 | 0.016065 | 0.0 | 2.04 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 2.74 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.09 Other | | 0.06467 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 731966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731966 -389.26863 -389.26863 43.518006 -29.523074 28.061397 132.01569 -389.26863 0 732000 -389.26873 -389.26873 -3.8577268 5.3383184 -10.141833 -6.769666 -389.26873 0 732100 -389.26874 -389.26874 -0.066664401 -0.0378969 0.10223849 -0.26433479 -389.26874 0 732200 -389.26875 -389.26875 -0.0067256808 -0.081433187 0.14696552 -0.085709375 -389.26875 0 732300 -389.26875 -389.26875 0.007261361 0.011765415 0.0044327872 0.0055858804 -389.26875 0 732400 -389.26875 -389.26875 6.3251672e-07 1.8156216e-08 4.5630192e-07 1.423092e-06 -389.26875 0 732500 -389.26875 -389.26875 4.9959812e-08 6.3250544e-08 5.5162326e-08 3.1466566e-08 -389.26875 0 732600 -389.26875 -389.26875 1.1606386e-08 1.8118142e-08 8.1970561e-10 1.5881312e-08 -389.26875 0 732636 -389.26875 -389.26875 -3.0187465e-09 -1.6369747e-09 -1.9383329e-09 -5.4809318e-09 -389.26875 0 Loop time of 0.661476 on 1 procs for 670 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268629834 -389.268745038 -389.268745038 Force two-norm initial, final = 0.169309 7.9965e-12 Force max component initial, final = 0.159255 6.61121e-12 Final line search alpha, max atom move = 1 6.61121e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5707 | 0.5707 | 0.5707 | 0.0 | 86.28 Neigh | 0.015492 | 0.015492 | 0.015492 | 0.0 | 2.34 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 2.81 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.09 Other | | 0.05595 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 732636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732636 -389.28266 -389.28266 10.114453 -65.269652 30.35867 65.254341 -389.28266 0 732700 -389.28281 -389.28281 -1.5471457 -0.88036326 -4.1675583 0.40648449 -389.28281 0 732800 -389.28281 -389.28281 -0.28337818 -0.54449744 -0.10478907 -0.20084803 -389.28281 0 732900 -389.28281 -389.28281 -0.18212785 -0.2654899 -0.01177233 -0.26912132 -389.28281 0 733000 -389.28281 -389.28281 -0.040676855 -0.021757648 -0.082647635 -0.017625281 -389.28281 0 733100 -389.28281 -389.28281 -0.00010137631 0.0013395928 -0.0011381851 -0.00050553664 -389.28281 0 733200 -389.28281 -389.28281 -3.9740538e-06 -4.768675e-06 -2.5327747e-06 -4.6207117e-06 -389.28281 0 733300 -389.28281 -389.28281 -6.5162252e-08 -9.3283567e-08 -2.4309295e-07 1.4088976e-07 -389.28281 0 733371 -389.28281 -389.28281 -3.9506378e-09 1.0536039e-08 -6.6289986e-09 -1.5758954e-08 -389.28281 0 Loop time of 0.724085 on 1 procs for 735 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 = -389.282657031 -389.282808323 -389.282808323 Force two-norm initial, final = 0.12545 2.50922e-11 Force max component initial, final = 0.0787421 1.90103e-11 Final line search alpha, max atom move = 1 1.90103e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63669 | 0.63669 | 0.63669 | 0.0 | 87.93 Neigh | 0.0046206 | 0.0046206 | 0.0046206 | 0.0 | 0.64 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 2.70 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.12 Other | | 0.06227 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733371 -389.30336 -389.30336 -18.232354 -91.758168 32.530071 4.5310351 -389.30336 0 733400 -389.30363 -389.30363 1.4274769 0.67123688 2.2424436 1.3687502 -389.30363 0 733500 -389.30363 -389.30363 -0.038805385 -0.058878738 -0.22431017 0.16677275 -389.30363 0 733600 -389.30363 -389.30363 -0.02917816 -0.029426061 -0.025029408 -0.03307901 -389.30363 0 733700 -389.30363 -389.30363 -6.2744621e-05 -6.4386047e-05 -6.0885964e-05 -6.2961853e-05 -389.30363 0 733800 -389.30363 -389.30363 -1.2282954e-07 -1.3535346e-07 -1.2767455e-07 -1.0546061e-07 -389.30363 0 733820 -389.30363 -389.30363 -1.4597368e-07 -9.0335619e-08 -2.6105661e-07 -8.6528807e-08 -389.30363 0 Loop time of 0.455055 on 1 procs for 449 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 = -389.303361988 -389.303628768 -389.303628768 Force two-norm initial, final = 0.130757 3.56178e-10 Force max component initial, final = 0.110698 3.14896e-10 Final line search alpha, max atom move = 1 3.14896e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39373 | 0.39373 | 0.39373 | 0.0 | 86.52 Neigh | 0.0080111 | 0.0080111 | 0.0080111 | 0.0 | 1.76 Comm | 0.012823 | 0.012823 | 0.012823 | 0.0 | 2.82 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03993 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 733820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733820 -389.32866 -389.32866 -40.204841 -107.66967 33.629491 -46.574346 -389.32866 0 733900 -389.32904 -389.32904 -0.2068559 0.0050554588 0.401099 -1.0267221 -389.32904 0 734000 -389.32904 -389.32904 -0.040468718 -0.041675072 -0.034989256 -0.044741825 -389.32904 0 734100 -389.32904 -389.32904 -0.00027077324 -0.0032324028 0.00061466445 0.0018054187 -389.32904 0 734186 -389.32904 -389.32904 -4.4211997e-05 0.00059849804 9.1388823e-05 -0.00082252286 -389.32904 0 Loop time of 0.35209 on 1 procs for 366 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 = -389.328663425 -389.329038454 -389.329038454 Force two-norm initial, final = 0.160578 1.25875e-06 Force max component initial, final = 0.129887 9.92212e-07 Final line search alpha, max atom move = 1 9.92212e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30755 | 0.30755 | 0.30755 | 0.0 | 87.35 Neigh | 0.004827 | 0.004827 | 0.004827 | 0.0 | 1.37 Comm | 0.0096567 | 0.0096567 | 0.0096567 | 0.0 | 2.74 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.10 Other | | 0.02964 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734186 -389.35569 -389.35569 -53.870898 -111.51424 33.495125 -83.593583 -389.35569 0 734200 -389.35606 -389.35606 42.400746 12.399517 49.83411 64.968609 -389.35606 0 734300 -389.3561 -389.3561 -0.55126333 -0.20410995 -1.9423649 0.49268485 -389.3561 0 734400 -389.3561 -389.3561 -0.08698809 -0.030385896 -0.10198171 -0.12859666 -389.3561 0 734500 -389.3561 -389.3561 -0.021566609 -0.046830352 -0.030451385 0.012581911 -389.3561 0 734555 -389.3561 -389.3561 -0.054413391 0.014669446 -0.1688459 -0.0090637173 -389.3561 0 Loop time of 0.371851 on 1 procs for 369 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 = -389.355690331 -389.356099583 -389.356099583 Force two-norm initial, final = 0.184352 0.00020851 Force max component initial, final = 0.134514 0.000203622 Final line search alpha, max atom move = 1 0.000203622 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31467 | 0.31467 | 0.31467 | 0.0 | 84.62 Neigh | 0.01441 | 0.01441 | 0.01441 | 0.0 | 3.88 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 2.94 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.09 Other | | 0.03141 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 734555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734555 -389.38086 -389.38086 -57.116081 -101.9632 32.445739 -101.83078 -389.38086 0 734600 -389.38119 -389.38119 -3.7151418 -6.6251556 -0.87589507 -3.6443747 -389.38119 0 734700 -389.3812 -389.3812 -3.0491514 -3.3624868 -5.6926324 -0.092335038 -389.3812 0 734800 -389.3812 -389.3812 -1.4329029 -2.8277973 -0.44901681 -1.0218945 -389.3812 0 734900 -389.3812 -389.3812 -1.2718273 -0.1020306 -1.6002997 -2.1131517 -389.3812 0 735000 -389.3812 -389.3812 0.0016040556 -0.0018971841 0.019212335 -0.012502984 -389.3812 0 735100 -389.3812 -389.3812 0.0067182011 0.0057494374 0.0033628641 0.011042302 -389.3812 0 735200 -389.3812 -389.3812 0.0013377163 -0.0022964853 0.0024545078 0.0038551265 -389.3812 0 735300 -389.3812 -389.3812 -5.1172202e-08 -4.5854714e-06 -4.2229173e-06 8.654872e-06 -389.3812 0 735400 -389.3812 -389.3812 8.9321252e-09 -1.4482453e-07 -8.9530916e-08 2.6115182e-07 -389.3812 0 735500 -389.3812 -389.3812 -1.4073099e-09 3.0409122e-09 -2.0314542e-09 -5.2313877e-09 -389.3812 0 735516 -389.3812 -389.3812 6.4991952e-09 5.4827801e-09 6.4094358e-09 7.6053698e-09 -389.3812 0 Loop time of 0.921826 on 1 procs for 961 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 = -389.380859927 -389.38120293 -389.38120293 Force two-norm initial, final = 0.186754 1.3914e-11 Force max component initial, final = 0.12298 9.173e-12 Final line search alpha, max atom move = 1 9.173e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80609 | 0.80609 | 0.80609 | 0.0 | 87.45 Neigh | 0.010864 | 0.010864 | 0.010864 | 0.0 | 1.18 Comm | 0.025199 | 0.025199 | 0.025199 | 0.0 | 2.73 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.10 Other | | 0.07858 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 735516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735516 -389.40013 -389.40013 -49.686144 -81.582687 33.013056 -100.4888 -389.40013 0 735600 -389.40033 -389.40033 0.15742384 0.018273523 1.2847154 -0.83071744 -389.40033 0 735700 -389.40034 -389.40034 0.54180901 0.57639151 0.28547963 0.7635559 -389.40034 0 735800 -389.40034 -389.40034 -0.0098184204 -0.015371648 -0.014051472 -3.2141125e-05 -389.40034 0 735900 -389.40034 -389.40034 0.00017172168 -0.016221555 0.011421654 0.0053150664 -389.40034 0 736000 -389.40034 -389.40034 1.0492625e-06 -6.4855446e-07 -3.8443628e-07 4.1807783e-06 -389.40034 0 736100 -389.40034 -389.40034 -3.0778485e-07 -2.2919886e-07 -3.3342811e-07 -3.6072757e-07 -389.40034 0 736115 -389.40034 -389.40034 1.4857761e-07 1.2116178e-07 1.7460531e-07 1.4996574e-07 -389.40034 0 Loop time of 0.600965 on 1 procs for 599 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 = -389.400129573 -389.400335942 -389.400335942 Force two-norm initial, final = 0.166069 3.16325e-10 Force max component initial, final = 0.121189 2.10532e-10 Final line search alpha, max atom move = 1 2.10532e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51573 | 0.51573 | 0.51573 | 0.0 | 85.82 Neigh | 0.016357 | 0.016357 | 0.016357 | 0.0 | 2.72 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 2.83 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.05116 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 736115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736115 -389.4094 -389.4094 -31.951595 -54.254685 37.844838 -79.444937 -389.4094 0 736200 -389.40947 -389.40947 -1.4744212 -2.9092003 0.067204836 -1.5812681 -389.40947 0 736300 -389.40947 -389.40947 -0.062376054 0.20035897 -0.084812806 -0.30267433 -389.40947 0 736400 -389.40947 -389.40947 -0.0002601857 -0.00087358109 0.0057381998 -0.0056451758 -389.40947 0 736500 -389.40947 -389.40947 -3.0380675e-05 -7.2322279e-05 -3.1378399e-05 1.2558653e-05 -389.40947 0 736600 -389.40947 -389.40947 -2.2531331e-07 -1.3576777e-07 -5.0233582e-07 -3.7836338e-08 -389.40947 0 736652 -389.40947 -389.40947 6.1420362e-09 2.3214211e-08 -1.9154294e-08 1.4366192e-08 -389.40947 0 Loop time of 0.50397 on 1 procs for 537 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 = -389.40940403 -389.409471083 -389.409471083 Force two-norm initial, final = 0.125944 4.05633e-11 Force max component initial, final = 0.0958013 2.79935e-11 Final line search alpha, max atom move = 1 2.79935e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43854 | 0.43854 | 0.43854 | 0.0 | 87.02 Neigh | 0.0082471 | 0.0082471 | 0.0082471 | 0.0 | 1.64 Comm | 0.013878 | 0.013878 | 0.013878 | 0.0 | 2.75 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.11 Other | | 0.04267 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 736652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736652 -389.40506 -389.40506 -5.9270331 -26.835421 48.20574 -39.151418 -389.40506 0 736700 -389.40508 -389.40508 0.18124898 0.068990407 0.23048486 0.24427167 -389.40508 0 736751 -389.40508 -389.40508 -0.056180141 -0.044933989 -0.043560656 -0.080045779 -389.40508 0 Loop time of 0.108446 on 1 procs for 99 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 = -389.40505672 -389.405077376 -389.405077376 Force two-norm initial, final = 0.0828241 0.000147347 Force max component initial, final = 0.0581272 9.65247e-05 Final line search alpha, max atom move = 1 9.65247e-05 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092793 | 0.092793 | 0.092793 | 0.0 | 85.57 Neigh | 0.0028994 | 0.0028994 | 0.0028994 | 0.0 | 2.67 Comm | 0.003037 | 0.003037 | 0.003037 | 0.0 | 2.80 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.09 Other | | 0.009604 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736751 -389.38451 -389.38451 24.896236 -6.5208605 63.230779 17.978791 -389.38451 0 736800 -389.38469 -389.38469 -2.4132016 -1.1011678 -5.7696506 -0.3687863 -389.38469 0 736900 -389.38469 -389.38469 -1.4249953 -1.987672 -2.2286489 -0.058664969 -389.38469 0 737000 -389.38469 -389.38469 -0.3787311 -0.26531657 -0.17982993 -0.69104679 -389.38469 0 737100 -389.38469 -389.38469 -0.42924136 -0.37352863 -0.99784155 0.083646094 -389.38469 0 737133 -389.38469 -389.38469 0.0039215596 0.0080588969 0.016988397 -0.013282615 -389.38469 0 Loop time of 0.377276 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 = -389.384514889 -389.384690793 -389.384690793 Force two-norm initial, final = 0.0925996 6.14861e-05 Force max component initial, final = 0.0762439 2.04837e-05 Final line search alpha, max atom move = 1 2.04837e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33272 | 0.33272 | 0.33272 | 0.0 | 88.19 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.21 Comm | 0.010205 | 0.010205 | 0.010205 | 0.0 | 2.70 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.10 Other | | 0.03314 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 737133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737133 -389.34685 -389.34685 61.546262 10.297083 82.002691 92.339011 -389.34685 0 737200 -389.3475 -389.3475 5.1059639 1.8305914 4.7559145 8.7313859 -389.3475 0 737300 -389.34751 -389.34751 0.0087912748 0.095886548 0.07537461 -0.14488733 -389.34751 0 737400 -389.34751 -389.34751 5.9629976e-05 -0.0001312704 -0.00014806061 0.00045822093 -389.34751 0 737500 -389.34751 -389.34751 -5.9451181e-07 -1.7101514e-06 4.8863655e-07 -5.6202061e-07 -389.34751 0 737600 -389.34751 -389.34751 1.765337e-08 -1.0301622e-07 5.8940548e-08 9.7035778e-08 -389.34751 0 737608 -389.34751 -389.34751 3.1893468e-09 -8.4344666e-09 9.2375909e-09 8.7649161e-09 -389.34751 0 Loop time of 0.456833 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346854156 -389.347505926 -389.347505926 Force two-norm initial, final = 0.171592 2.34547e-11 Force max component initial, final = 0.111348 1.11394e-11 Final line search alpha, max atom move = 1 1.11394e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39108 | 0.39108 | 0.39108 | 0.0 | 85.61 Neigh | 0.013194 | 0.013194 | 0.013194 | 0.0 | 2.89 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 2.86 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.09 Other | | 0.03897 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 737608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737608 -389.2933 -389.2933 107.78961 36.587538 102.66427 184.11702 -389.2933 0 737700 -389.29488 -389.29488 -2.438068 -6.0234289 0.96931116 -2.2600861 -389.29488 0 737800 -389.29489 -389.29489 -0.040523483 -0.37829395 0.23234294 0.024380563 -389.29489 0 737900 -389.29489 -389.29489 -0.042966129 -0.055985254 -0.031986195 -0.040926938 -389.29489 0 738000 -389.29489 -389.29489 -0.0016933093 -0.00074807131 -0.0031257525 -0.001206104 -389.29489 0 738100 -389.29489 -389.29489 7.6196555e-06 3.0333601e-05 -4.215384e-05 3.4679205e-05 -389.29489 0 738151 -389.29489 -389.29489 2.325991e-06 1.1025922e-05 -8.1680241e-06 4.1200747e-06 -389.29489 0 Loop time of 0.551244 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 = -389.293297429 -389.294886879 -389.294886879 Force two-norm initial, final = 0.28604 2.63121e-08 Force max component initial, final = 0.222048 1.33022e-08 Final line search alpha, max atom move = 1 1.33022e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47386 | 0.47386 | 0.47386 | 0.0 | 85.96 Neigh | 0.013194 | 0.013194 | 0.013194 | 0.0 | 2.39 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 2.87 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.10 Other | | 0.04771 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 738151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738151 -389.22769 -389.22769 163.44458 79.659143 122.93252 287.74206 -389.22769 0 738200 -389.23069 -389.23069 6.1302994 4.2093721 3.0732428 11.108283 -389.23069 0 738300 -389.23079 -389.23079 -0.9815123 2.4292093 -4.4403452 -0.93340094 -389.23079 0 738400 -389.2308 -389.2308 -0.41920916 0.32520503 -1.1185985 -0.46423406 -389.2308 0 738500 -389.2308 -389.2308 -0.010534486 -0.0042535311 -0.025891966 -0.0014579607 -389.2308 0 738600 -389.2308 -389.2308 9.4442807e-05 0.00013132953 0.00016898062 -1.6981732e-05 -389.2308 0 738700 -389.2308 -389.2308 2.8551554e-05 6.1331256e-05 -3.376425e-05 5.8087657e-05 -389.2308 0 738800 -389.2308 -389.2308 -2.6183113e-06 -4.9679672e-06 -2.7216133e-06 -1.6535351e-07 -389.2308 0 738900 -389.2308 -389.2308 -6.281701e-09 -6.4186808e-10 -4.8236228e-09 -1.3379612e-08 -389.2308 0 738947 -389.2308 -389.2308 1.746586e-09 2.8590127e-09 -8.470929e-10 3.2278383e-09 -389.2308 0 Loop time of 0.846043 on 1 procs for 796 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 = -389.22769109 -389.230795863 -389.230795863 Force two-norm initial, final = 0.421822 1.53935e-11 Force max component initial, final = 0.3471 3.89366e-12 Final line search alpha, max atom move = 1 3.89366e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71812 | 0.71812 | 0.71812 | 0.0 | 84.88 Neigh | 0.03043 | 0.03043 | 0.03043 | 0.0 | 3.60 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 2.88 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.10 Other | | 0.07211 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 738947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738947 -389.1567 -389.1567 223.04838 135.7608 139.62169 393.76264 -389.1567 0 739000 -389.1616 -389.1616 -42.168033 -39.681081 -22.62278 -64.200237 -389.1616 0 739100 -389.16188 -389.16188 0.27607407 -0.37688655 0.33352299 0.87158579 -389.16188 0 739200 -389.16189 -389.16189 0.97015058 0.63332249 -0.31570669 2.592836 -389.16189 0 739300 -389.16189 -389.16189 0.025196078 -0.052318682 0.17247095 -0.044564038 -389.16189 0 739400 -389.16189 -389.16189 0.0011805813 0.012942818 -0.0027855465 -0.006615528 -389.16189 0 739500 -389.16189 -389.16189 0.00065705329 -0.0082065632 0.0080650793 0.0021126437 -389.16189 0 739600 -389.16189 -389.16189 0.00036539257 0.00037961844 0.00035332861 0.00036323066 -389.16189 0 739700 -389.16189 -389.16189 -1.0188984e-05 -1.0079498e-05 -1.0075813e-05 -1.0411641e-05 -389.16189 0 739800 -389.16189 -389.16189 8.4818657e-09 8.511947e-09 6.4669537e-08 -4.7735887e-08 -389.16189 0 739858 -389.16189 -389.16189 -1.1331502e-09 -1.8971892e-09 -1.9838954e-09 4.8163399e-10 -389.16189 0 Loop time of 0.991886 on 1 procs for 911 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 = -389.156701545 -389.161886398 -389.161886398 Force two-norm initial, final = 0.565153 4.88778e-12 Force max component initial, final = 0.475162 2.39495e-12 Final line search alpha, max atom move = 1 2.39495e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82721 | 0.82721 | 0.82721 | 0.0 | 83.40 Neigh | 0.049331 | 0.049331 | 0.049331 | 0.0 | 4.97 Comm | 0.029001 | 0.029001 | 0.029001 | 0.0 | 2.92 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.10 Other | | 0.08514 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739858 -389.08921 -389.08921 279.79851 199.80355 149.27398 490.318 -389.08921 0 739900 -389.09627 -389.09627 -3.2117039 13.873937 -22.077505 -1.4315447 -389.09627 0 740000 -389.09675 -389.09675 13.261557 19.156096 10.06811 10.560463 -389.09675 0 740100 -389.09676 -389.09676 -1.5528567 -3.430674 -0.59144714 -0.63644895 -389.09676 0 740200 -389.09676 -389.09676 -1.1870201 -0.9133149 -1.9867246 -0.66102093 -389.09676 0 740300 -389.09676 -389.09676 -0.43984822 -0.36762091 -0.36438894 -0.58753481 -389.09676 0 740400 -389.09676 -389.09676 -0.0062499885 -0.01293617 -0.010790989 0.004977194 -389.09676 0 740500 -389.09676 -389.09676 -0.0034457189 -0.0054882744 -0.0062508142 0.0014019319 -389.09676 0 740600 -389.09676 -389.09676 -1.9480122e-06 3.8982946e-05 -1.2644063e-05 -3.2182919e-05 -389.09676 0 740700 -389.09676 -389.09676 -2.8918548e-06 -4.9809703e-06 -2.5386267e-06 -1.1559674e-06 -389.09676 0 740770 -389.09676 -389.09676 9.1083824e-08 9.6681218e-08 8.1836426e-08 9.4733829e-08 -389.09676 0 Loop time of 0.936183 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089206786 -389.096762857 -389.096762857 Force two-norm initial, final = 0.69988 1.92675e-10 Force max component initial, final = 0.591985 1.16819e-10 Final line search alpha, max atom move = 1 1.16819e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7838 | 0.7838 | 0.7838 | 0.0 | 83.72 Neigh | 0.04678 | 0.04678 | 0.04678 | 0.0 | 5.00 Comm | 0.027025 | 0.027025 | 0.027025 | 0.0 | 2.89 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.09 Other | | 0.07754 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740770 -389.03459 -389.03459 325.05764 263.52331 148.80983 562.83977 -389.03459 0 740800 -389.04288 -389.04288 -9.0287374 12.174127 -60.912567 21.652228 -389.04288 0 740900 -389.0441 -389.0441 5.0991306 19.947166 4.8184817 -9.4682558 -389.0441 0 741000 -389.04412 -389.04412 -3.3798495 -5.3908394 -1.7055277 -3.0431814 -389.04412 0 741100 -389.04412 -389.04412 -0.39885401 -0.33557444 -0.19399652 -0.66699105 -389.04412 0 741200 -389.04412 -389.04412 0.19714514 0.21017681 0.13243684 0.24882177 -389.04412 0 741300 -389.04412 -389.04412 0.20081098 0.21132243 0.13714695 0.25396355 -389.04412 0 741400 -389.04412 -389.04412 0.13520574 0.10207235 0.13521948 0.16832539 -389.04412 0 741500 -389.04412 -389.04412 -0.00055457031 0.0008568655 -0.00035270209 -0.0021678743 -389.04412 0 741600 -389.04412 -389.04412 3.0958306e-06 -2.6297642e-05 -1.3778049e-06 3.6962938e-05 -389.04412 0 741618 -389.04412 -389.04412 -0.00027197593 -0.00021862327 -0.00026068242 -0.00033662209 -389.04412 0 Loop time of 0.87039 on 1 procs for 848 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 = -389.034589746 -389.0441198 -389.0441198 Force two-norm initial, final = 0.806021 5.95293e-07 Force max component initial, final = 0.680013 4.06698e-07 Final line search alpha, max atom move = 1 4.06698e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7208 | 0.7208 | 0.7208 | 0.0 | 82.81 Neigh | 0.052154 | 0.052154 | 0.052154 | 0.0 | 5.99 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 2.92 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.10 Other | | 0.07098 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 741618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741618 -389.03367 -389.03367 114.92933 36.050649 99.910269 208.82708 -389.03367 0 741700 -389.03448 -389.03448 4.6540613 9.1338153 -13.064949 17.893318 -389.03448 0 741800 -389.03451 -389.03451 -0.76468521 -1.1133141 -0.90602385 -0.27471772 -389.03451 0 741900 -389.03451 -389.03451 -1.0975548 -0.89091807 -1.3697461 -1.0320003 -389.03451 0 742000 -389.03451 -389.03451 -0.082505645 -0.34079036 -0.18359057 0.27686399 -389.03451 0 742100 -389.03451 -389.03451 -0.065542579 -0.11683291 -0.082858415 0.0030635858 -389.03451 0 742200 -389.03451 -389.03451 -0.051135802 0.058160741 -0.052474779 -0.15909337 -389.03451 0 742300 -389.03451 -389.03451 -0.03057449 -0.055609261 -0.025130287 -0.010983921 -389.03451 0 742400 -389.03451 -389.03451 0.00066220972 0.00066082269 0.00067369077 0.00065211571 -389.03451 0 742500 -389.03451 -389.03451 3.7539703e-06 3.6765651e-06 2.91759e-06 4.6677559e-06 -389.03451 0 742600 -389.03451 -389.03451 2.0597048e-09 4.0045778e-09 -1.7130529e-09 3.8875894e-09 -389.03451 0 742633 -389.03451 -389.03451 9.2428052e-10 -6.4710534e-10 1.2592753e-09 2.1606716e-09 -389.03451 0 Loop time of 0.994546 on 1 procs for 1015 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033671738 -389.034514115 -389.034514115 Force two-norm initial, final = 0.289132 1.11293e-11 Force max component initial, final = 0.252512 2.65245e-12 Final line search alpha, max atom move = 1 2.65245e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85678 | 0.85678 | 0.85678 | 0.0 | 86.15 Neigh | 0.02576 | 0.02576 | 0.02576 | 0.0 | 2.59 Comm | 0.027575 | 0.027575 | 0.027575 | 0.0 | 2.77 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.08331 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 742633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742633 -388.99445 -388.99445 363.18279 326.67337 148.02873 614.84626 -388.99445 0 742700 -389.0045 -389.0045 -48.44844 -55.240905 -57.643336 -32.461078 -389.0045 0 742800 -389.00504 -389.00504 -0.22084231 0.087405313 -0.51180406 -0.23812817 -389.00504 0 742900 -389.00504 -389.00504 -0.77746898 1.0371976 -2.0931004 -1.2765041 -389.00504 0 743000 -389.00504 -389.00504 -8.6623885e-06 0.000415616 -0.0012820287 0.00084042552 -389.00504 0 743100 -389.00504 -389.00504 -0.00018563936 -0.00018059382 -0.00019210554 -0.0001842187 -389.00504 0 743200 -389.00504 -389.00504 -3.1325238e-07 -2.4301688e-07 -4.2373534e-07 -2.7300491e-07 -389.00504 0 743300 -389.00504 -389.00504 -1.7012705e-08 -1.1812139e-08 -2.1834086e-08 -1.739189e-08 -389.00504 0 743351 -389.00504 -389.00504 -8.8919366e-10 -4.9587414e-09 3.4134123e-09 -1.1222519e-09 -389.00504 0 Loop time of 0.757642 on 1 procs for 718 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99445115 -389.005041936 -389.005041936 Force two-norm initial, final = 0.890771 8.36253e-12 Force max component initial, final = 0.743673 6.00259e-12 Final line search alpha, max atom move = 1 6.00259e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63497 | 0.63497 | 0.63497 | 0.0 | 83.81 Neigh | 0.036236 | 0.036236 | 0.036236 | 0.0 | 4.78 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 2.88 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.10 Other | | 0.06374 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 743351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743351 -388.98625 -388.98625 353.45581 347.90115 123.50994 588.95635 -388.98625 0 743400 -388.99451 -388.99451 -48.883806 -93.63814 -28.153233 -24.860044 -388.99451 0 743500 -388.99504 -388.99504 -9.726489 -9.3238266 -8.2678795 -11.587761 -388.99504 0 743600 -388.99507 -388.99507 -1.1263107 0.89030677 -2.9279625 -1.3412765 -388.99507 0 743700 -388.99507 -388.99507 -1.1228401 -1.1990965 -1.7287816 -0.44064219 -388.99507 0 743800 -388.99507 -388.99507 0.062844607 0.064040009 0.025030231 0.09946358 -388.99507 0 743883 -388.99507 -388.99507 -0.00063623236 -0.0041114078 0.0011213847 0.0010813261 -388.99507 0 Loop time of 0.559262 on 1 procs for 532 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 = -388.986251322 -388.99506919 -388.99506919 Force two-norm initial, final = 0.865316 5.92669e-06 Force max component initial, final = 0.713015 4.98069e-06 Final line search alpha, max atom move = 1 4.98069e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45473 | 0.45473 | 0.45473 | 0.0 | 81.31 Neigh | 0.042811 | 0.042811 | 0.042811 | 0.0 | 7.65 Comm | 0.016797 | 0.016797 | 0.016797 | 0.0 | 3.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04432 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 101 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 : 743883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743883 -388.99353 -388.99353 316.01836 336.04619 94.095975 517.91291 -388.99353 0 743900 -388.99807 -388.99807 -6.7653857 -7.9617505 -11.410047 -0.92435972 -388.99807 0 744000 -388.99936 -388.99936 -8.3780972 -5.3592978 -11.412165 -8.362829 -388.99936 0 744100 -388.99956 -388.99956 -5.2438131 -6.6114639 -2.1402492 -6.9797262 -388.99956 0 744200 -388.99956 -388.99956 -0.0015914848 8.637218e-06 0.011064775 -0.015847867 -388.99956 0 744300 -388.99956 -388.99956 0.0036665919 -0.0027653426 0.0035218507 0.010243268 -388.99956 0 744400 -388.99956 -388.99956 0.0015154871 0.0021092181 0.0018602209 0.00057702241 -388.99956 0 744500 -388.99956 -388.99956 -0.0016244676 -0.0015818261 -0.0019395955 -0.001351981 -388.99956 0 744600 -388.99956 -388.99956 5.2718741e-06 8.1629736e-05 0.00013510187 -0.00020091598 -388.99956 0 744700 -388.99956 -388.99956 -4.1275601e-08 5.8210764e-07 2.9036112e-07 -9.9629557e-07 -388.99956 0 744786 -388.99956 -388.99956 -2.7559537e-09 -3.1121701e-09 -3.3073372e-09 -1.8483537e-09 -388.99956 0 Loop time of 0.924844 on 1 procs for 903 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993529654 -388.999564559 -388.999564559 Force two-norm initial, final = 0.774371 6.70076e-12 Force max component initial, final = 0.627536 4.01098e-12 Final line search alpha, max atom move = 1 4.01098e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77046 | 0.77046 | 0.77046 | 0.0 | 83.31 Neigh | 0.049227 | 0.049227 | 0.049227 | 0.0 | 5.32 Comm | 0.027203 | 0.027203 | 0.027203 | 0.0 | 2.94 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.09 Other | | 0.07691 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 109 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744786 -389.00835 -389.00835 259.25111 295.34705 64.671416 417.73485 -389.00835 0 744800 -389.01084 -389.01084 -158.21119 -104.40445 -80.084322 -290.1448 -389.01084 0 744900 -389.0118 -389.0118 10.479528 13.09537 18.037471 0.30574308 -389.0118 0 745000 -389.01182 -389.01182 1.3076294 1.0977793 0.19422604 2.630883 -389.01182 0 745100 -389.01182 -389.01182 -0.80480149 -0.0044132692 -1.3189937 -1.0909975 -389.01182 0 745200 -389.01182 -389.01182 0.12246187 0.10019304 0.17298209 0.094210469 -389.01182 0 745300 -389.01182 -389.01182 0.026237272 0.032000714 0.013115072 0.033596031 -389.01182 0 745400 -389.01182 -389.01182 0.0012118248 -0.00014367264 0.0020475891 0.001731558 -389.01182 0 745500 -389.01182 -389.01182 7.1785257e-06 0.00020918064 -0.00020814681 2.0501741e-05 -389.01182 0 745600 -389.01182 -389.01182 -3.1875884e-07 -4.0112551e-08 5.4589941e-07 -1.4620634e-06 -389.01182 0 745700 -389.01182 -389.01182 4.0276452e-09 9.0386243e-10 3.3615061e-09 7.8175669e-09 -389.01182 0 745720 -389.01182 -389.01182 3.2631383e-10 -1.6330998e-09 2.4583022e-09 1.5373916e-10 -389.01182 0 Loop time of 0.933389 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00834585 -389.011817309 -389.011817309 Force two-norm initial, final = 0.637592 1.04264e-11 Force max component initial, final = 0.506502 2.98279e-12 Final line search alpha, max atom move = 1 2.98279e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78783 | 0.78783 | 0.78783 | 0.0 | 84.41 Neigh | 0.040761 | 0.040761 | 0.040761 | 0.0 | 4.37 Comm | 0.026862 | 0.026862 | 0.026862 | 0.0 | 2.88 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.10 Other | | 0.07684 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 745720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745720 -389.02407 -389.02407 190.92123 232.86838 37.339427 302.55587 -389.02407 0 745800 -389.02568 -389.02568 -1.1988327 -9.7307342 8.0729869 -1.9387507 -389.02568 0 745900 -389.02573 -389.02573 -0.40917485 -0.39626949 -0.4626686 -0.36858646 -389.02573 0 746000 -389.02573 -389.02573 -0.20699959 -0.16996989 -0.21160449 -0.23942438 -389.02573 0 746100 -389.02573 -389.02573 0.53870101 0.46606981 0.60059666 0.54943657 -389.02573 0 746200 -389.02573 -389.02573 -0.00035488814 -0.00042749704 -0.00042056184 -0.00021660555 -389.02573 0 746300 -389.02573 -389.02573 1.9031805e-06 3.5956723e-06 4.365256e-06 -2.2513867e-06 -389.02573 0 746400 -389.02573 -389.02573 4.0248595e-10 -1.5182898e-07 1.9513974e-08 1.3352246e-07 -389.02573 0 746483 -389.02573 -389.02573 -2.2556708e-08 -2.5725922e-08 -2.5087272e-08 -1.6856932e-08 -389.02573 0 Loop time of 0.757887 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 = -389.02407162 -389.025726159 -389.025726159 Force two-norm initial, final = 0.473418 5.83605e-11 Force max component initial, final = 0.367035 3.12138e-11 Final line search alpha, max atom move = 1 3.12138e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64605 | 0.64605 | 0.64605 | 0.0 | 85.24 Neigh | 0.025626 | 0.025626 | 0.025626 | 0.0 | 3.38 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 2.85 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.09 Other | | 0.06377 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 746483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746483 -389.03617 -389.03617 118.89378 158.19307 12.880963 185.60731 -389.03617 0 746500 -389.03663 -389.03663 6.4983487 12.133144 7.8604303 -0.49852795 -389.03663 0 746600 -389.03675 -389.03675 -4.7921818 -8.4291256 0.92007889 -6.8674986 -389.03675 0 746700 -389.03675 -389.03675 -1.0564635 -0.30915098 -0.5198998 -2.3403397 -389.03675 0 746800 -389.03675 -389.03675 -1.6294268 -0.77788637 -0.68949777 -3.4208964 -389.03675 0 746900 -389.03676 -389.03676 0.0088680513 0.0073349134 -0.002428411 0.021697651 -389.03676 0 747000 -389.03676 -389.03676 -4.5617304e-05 -0.00015647059 -5.9989573e-05 7.9608254e-05 -389.03676 0 747092 -389.03676 -389.03676 5.145151e-07 -9.5914507e-06 1.4223471e-06 9.7126488e-06 -389.03676 0 Loop time of 0.623143 on 1 procs for 609 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036167961 -389.036756062 -389.036756062 Force two-norm initial, final = 0.30092 2.1563e-08 Force max component initial, final = 0.225241 1.17868e-08 Final line search alpha, max atom move = 1 1.17868e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53036 | 0.53036 | 0.53036 | 0.0 | 85.11 Neigh | 0.021364 | 0.021364 | 0.021364 | 0.0 | 3.43 Comm | 0.017736 | 0.017736 | 0.017736 | 0.0 | 2.85 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.10 Other | | 0.05298 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 747092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747092 -389.04198 -389.04198 48.122151 79.619564 -8.7328303 73.47972 -389.04198 0 747100 -389.04204 -389.04204 9.6812931 10.66886 8.7673769 9.6076428 -389.04204 0 747200 -389.04207 -389.04207 -0.27311265 -0.25081532 -0.21102377 -0.35749885 -389.04207 0 747300 -389.04207 -389.04207 0.068431308 0.061458474 0.13867644 0.0051590084 -389.04207 0 747400 -389.04207 -389.04207 0.013659772 0.049882108 -0.050763194 0.041860402 -389.04207 0 747500 -389.04207 -389.04207 -0.00050738717 -0.0025448575 -0.0023790796 0.0034017756 -389.04207 0 747600 -389.04207 -389.04207 -1.0535011e-06 -8.0731186e-07 -1.540283e-08 -2.3377886e-06 -389.04207 0 747659 -389.04207 -389.04207 1.4129598e-09 1.0371396e-07 -7.7492049e-09 -9.172588e-08 -389.04207 0 Loop time of 0.568393 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 = -389.041981973 -389.042073895 -389.042073895 Force two-norm initial, final = 0.133506 1.69378e-10 Force max component initial, final = 0.0966405 1.25886e-10 Final line search alpha, max atom move = 1 1.25886e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49535 | 0.49535 | 0.49535 | 0.0 | 87.15 Neigh | 0.0072324 | 0.0072324 | 0.0072324 | 0.0 | 1.27 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 2.75 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.09 Other | | 0.04954 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19377 ave 19377 max 19377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19377 Ave neighs/atom = 167.043 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 : 747659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747659 -389.04042 -389.04042 -20.25666 0.92222956 -28.771046 -32.921163 -389.04042 0 747700 -389.04044 -389.04044 1.3596373 0.9307084 -0.035146682 3.1833503 -389.04044 0 747800 -389.04044 -389.04044 -0.030837842 -0.016887305 -0.049108239 -0.026517981 -389.04044 0 747900 -389.04044 -389.04044 -5.7725862e-05 -2.1205642e-05 -0.00012179622 -3.0175721e-05 -389.04044 0 748000 -389.04044 -389.04044 -1.0007735e-05 -1.4509973e-05 0.00011511711 -0.00013063034 -389.04044 0 748100 -389.04044 -389.04044 8.6532914e-09 1.444529e-08 5.7197603e-09 5.7948238e-09 -389.04044 0 748200 -389.04044 -389.04044 -8.1353403e-09 -1.6930184e-08 4.4569731e-09 -1.193281e-08 -389.04044 0 748217 -389.04044 -389.04044 3.2645077e-09 5.8081501e-09 6.5339e-10 3.3319832e-09 -389.04044 0 Loop time of 0.56286 on 1 procs for 558 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 = -389.040421212 -389.040440017 -389.040440017 Force two-norm initial, final = 0.0539004 8.64924e-12 Force max component initial, final = 0.0399622 7.04996e-12 Final line search alpha, max atom move = 1 7.04996e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49476 | 0.49476 | 0.49476 | 0.0 | 87.90 Neigh | 0.0031283 | 0.0031283 | 0.0031283 | 0.0 | 0.56 Comm | 0.015184 | 0.015184 | 0.015184 | 0.0 | 2.70 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.10 Other | | 0.04906 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19378 ave 19378 max 19378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19378 Ave neighs/atom = 167.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748217 -389.0318 -389.0318 -88.040475 -77.53295 -48.940184 -137.64829 -389.0318 0 748300 -389.03212 -389.03212 3.0631952 0.37938656 2.1327558 6.6774432 -389.03212 0 748400 -389.03212 -389.03212 1.5442892 -0.038430497 2.1814922 2.489806 -389.03212 0 748500 -389.03213 -389.03213 1.3534881 2.7463648 1.0082754 0.30582404 -389.03213 0 748600 -389.03213 -389.03213 -0.1367345 -0.30468852 0.35500571 -0.4605207 -389.03213 0 748700 -389.03213 -389.03213 -0.075834802 -0.29952419 -0.071742232 0.14376202 -389.03213 0 748800 -389.03213 -389.03213 -0.055241611 -0.037655401 -0.088614961 -0.039454472 -389.03213 0 748900 -389.03213 -389.03213 -0.0044031496 0.0020381045 -0.01558456 0.00033700657 -389.03213 0 749000 -389.03213 -389.03213 0.0010089876 0.0012589091 0.00054457045 0.0012234832 -389.03213 0 749100 -389.03213 -389.03213 8.3273896e-07 7.2509464e-07 5.5370219e-07 1.2194201e-06 -389.03213 0 749200 -389.03213 -389.03213 1.1994393e-09 7.3189239e-09 -1.7110151e-08 1.3389545e-08 -389.03213 0 749245 -389.03213 -389.03213 5.8614811e-09 1.2126197e-08 8.1290946e-09 -2.6708486e-09 -389.03213 0 Loop time of 0.995844 on 1 procs for 1028 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 = -389.031801244 -389.032128714 -389.032128714 Force two-norm initial, final = 0.204437 2.06842e-11 Force max component initial, final = 0.167082 1.47173e-11 Final line search alpha, max atom move = 1 1.47173e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87391 | 0.87391 | 0.87391 | 0.0 | 87.76 Neigh | 0.0099013 | 0.0099013 | 0.0099013 | 0.0 | 0.99 Comm | 0.027116 | 0.027116 | 0.027116 | 0.0 | 2.72 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.10 Other | | 0.08374 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 749245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749245 -389.01788 -389.01788 -156.02883 -154.59208 -70.385821 -243.10858 -389.01788 0 749300 -389.01892 -389.01892 -0.20002333 2.1220765 -3.5036023 0.78145578 -389.01892 0 749400 -389.01897 -389.01897 1.8301036 0.58276899 1.7737311 3.1338107 -389.01897 0 749500 -389.01897 -389.01897 -0.22522349 -0.49901415 -0.24547989 0.068823584 -389.01897 0 749600 -389.01897 -389.01897 0.044096989 0.016958694 0.064881578 0.050450696 -389.01897 0 749700 -389.01897 -389.01897 -0.00015088189 -0.0001485523 -0.00022053451 -8.3558852e-05 -389.01897 0 749800 -389.01897 -389.01897 9.3192435e-06 -6.4877105e-06 2.0849539e-05 1.3595902e-05 -389.01897 0 749900 -389.01897 -389.01897 -5.5883223e-09 -7.1781645e-09 2.9649544e-08 -3.9236346e-08 -389.01897 0 750000 -389.01897 -389.01897 1.1517611e-09 -2.1332583e-09 4.2054725e-09 1.383069e-09 -389.01897 0 750041 -389.01897 -389.01897 2.6097213e-09 4.1666761e-09 -5.7352655e-09 9.3977532e-09 -389.01897 0 Loop time of 0.797112 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017876372 -389.018967153 -389.018967153 Force two-norm initial, final = 0.366423 1.48544e-11 Force max component initial, final = 0.295048 1.14054e-11 Final line search alpha, max atom move = 1 1.14054e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68846 | 0.68846 | 0.68846 | 0.0 | 86.37 Neigh | 0.019217 | 0.019217 | 0.019217 | 0.0 | 2.41 Comm | 0.022052 | 0.022052 | 0.022052 | 0.0 | 2.77 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.09 Other | | 0.06653 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 43 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 : 750041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750041 -389.00204 -389.00204 -223.51043 -226.26945 -93.336768 -350.92506 -389.00204 0 750100 -389.00442 -389.00442 2.2502674 4.7933442 -0.19466774 2.1521258 -389.00442 0 750200 -389.00452 -389.00452 -0.64272247 0.99837179 0.98364737 -3.9101866 -389.00452 0 750300 -389.00452 -389.00452 -0.072884259 -0.04796091 -0.19178639 0.02109452 -389.00452 0 750400 -389.00452 -389.00452 -0.096035913 0.12299827 -0.22160603 -0.18949998 -389.00452 0 750500 -389.00452 -389.00452 -0.0032127754 -0.01864955 0.00582076 0.0031904635 -389.00452 0 750600 -389.00452 -389.00452 -5.9373824e-05 -7.2483169e-05 -4.1798532e-05 -6.3839772e-05 -389.00452 0 750700 -389.00452 -389.00452 -6.9445074e-06 -2.9853182e-06 -9.4136842e-06 -8.4345199e-06 -389.00452 0 750800 -389.00452 -389.00452 3.3908333e-09 1.3180927e-08 -1.4130854e-08 1.1122427e-08 -389.00452 0 750838 -389.00452 -389.00452 5.4826046e-09 -7.4601069e-09 7.8961833e-09 1.6011737e-08 -389.00452 0 Loop time of 0.772123 on 1 procs for 797 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 = -389.002036253 -389.004523664 -389.004523664 Force two-norm initial, final = 0.528735 2.43934e-11 Force max component initial, final = 0.425778 1.94266e-11 Final line search alpha, max atom move = 1 1.94266e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66701 | 0.66701 | 0.66701 | 0.0 | 86.39 Neigh | 0.01758 | 0.01758 | 0.01758 | 0.0 | 2.28 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 2.78 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.10 Other | | 0.06518 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 750838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750838 -388.98966 -388.98966 -290.39723 -289.01557 -118.61709 -463.55904 -388.98966 0 750900 -388.99421 -388.99421 -15.886139 -0.32751877 -28.8185 -18.512399 -388.99421 0 751000 -388.99446 -388.99446 3.5773443 7.8185525 3.2899176 -0.37643722 -388.99446 0 751100 -388.99446 -388.99446 0.41072835 0.12421135 0.30963489 0.79833881 -388.99446 0 751200 -388.99446 -388.99446 0.055877765 0.10268361 0.060453444 0.0044962402 -388.99446 0 751300 -388.99446 -388.99446 -0.0034888446 0.00017301719 -0.0035740281 -0.0070655228 -388.99446 0 751400 -388.99446 -388.99446 -0.0067669863 -0.01121771 0.0023915385 -0.011474788 -388.99446 0 751500 -388.99446 -388.99446 -6.2646308e-05 8.7673388e-05 -0.00011902905 -0.00015658327 -388.99446 0 751600 -388.99446 -388.99446 -1.4981627e-05 -1.6444445e-05 -1.5426914e-05 -1.3073522e-05 -388.99446 0 751700 -388.99446 -388.99446 1.6166993e-08 2.53885e-08 -9.979766e-09 3.3092244e-08 -388.99446 0 751756 -388.99446 -388.99446 -3.4788703e-09 -5.4435109e-09 -2.9403765e-09 -2.0527235e-09 -388.99446 0 Loop time of 0.943063 on 1 procs for 918 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 = -388.989659468 -388.994462081 -388.994462081 Force two-norm initial, final = 0.691214 8.45822e-12 Force max component initial, final = 0.562185 6.59825e-12 Final line search alpha, max atom move = 1 6.59825e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78818 | 0.78818 | 0.78818 | 0.0 | 83.58 Neigh | 0.049811 | 0.049811 | 0.049811 | 0.0 | 5.28 Comm | 0.027286 | 0.027286 | 0.027286 | 0.0 | 2.89 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.10 Other | | 0.07661 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 112 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 : 751756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751756 -388.98845 -388.98845 -354.69452 -338.20657 -146.39913 -579.47786 -388.98845 0 751800 -388.99597 -388.99597 -59.854703 -90.597528 -75.010733 -13.955849 -388.99597 0 751900 -388.99664 -388.99664 -0.83527303 6.5166005 -4.3653512 -4.6570684 -388.99664 0 752000 -388.99665 -388.99665 0.70304485 -0.36290043 1.5838365 0.88819852 -388.99665 0 752100 -388.99665 -388.99665 0.6456597 1.6006885 0.83506204 -0.4987714 -388.99665 0 752200 -388.99665 -388.99665 0.31177046 0.52737202 0.015659533 0.39227983 -388.99665 0 752300 -388.99665 -388.99665 -0.22495154 -0.29867175 -0.21978311 -0.15639975 -388.99665 0 752400 -388.99665 -388.99665 0.0084391921 -0.15054785 0.13924578 0.036619639 -388.99665 0 752500 -388.99665 -388.99665 -0.010374633 0.1547113 -0.049204617 -0.13663058 -388.99665 0 752600 -388.99665 -388.99665 -0.00010593464 0.00088128642 0.00067895106 -0.0018780414 -388.99665 0 752700 -388.99665 -388.99665 -1.7112384e-05 -1.3307371e-05 -2.3004077e-05 -1.5025703e-05 -388.99665 0 752800 -388.99665 -388.99665 -9.5820678e-09 3.1568751e-09 5.6777106e-08 -8.8680185e-08 -388.99665 0 752900 -388.99665 -388.99665 -5.4071625e-09 -1.5293695e-09 -3.6880487e-08 2.2188369e-08 -388.99665 0 752939 -388.99665 -388.99665 -2.413195e-09 -1.1074008e-09 -2.243138e-09 -3.8890461e-09 -388.99665 0 Loop time of 1.1834 on 1 procs for 1183 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988454811 -388.996654213 -388.996654213 Force two-norm initial, final = 0.849888 6.72828e-12 Force max component initial, final = 0.702311 4.71343e-12 Final line search alpha, max atom move = 1 4.71343e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 85.08 Neigh | 0.043739 | 0.043739 | 0.043739 | 0.0 | 3.70 Comm | 0.033832 | 0.033832 | 0.033832 | 0.0 | 2.86 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.10 Other | | 0.09754 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 752939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752939 -389.00783 -389.00783 -407.05523 -363.57705 -172.93718 -684.65144 -389.00783 0 753000 -389.01868 -389.01868 -39.628888 -88.463518 -21.729178 -8.6939662 -389.01868 0 753100 -389.01967 -389.01967 3.7638942 -8.6455258 0.14031956 19.796889 -389.01967 0 753200 -389.01978 -389.01978 1.7109981 3.715097 1.7182907 -0.30039346 -389.01978 0 753300 -389.01978 -389.01978 0.23173215 2.3395771 -4.9731705 3.3287899 -389.01978 0 753400 -389.01978 -389.01978 0.8600893 0.75717737 1.3653762 0.45771435 -389.01978 0 753500 -389.01978 -389.01978 0.28792079 0.20237327 0.57554392 0.085845173 -389.01978 0 753600 -389.01978 -389.01978 0.22965048 0.021069557 0.48195158 0.1859303 -389.01978 0 753700 -389.01978 -389.01978 -0.035170423 0.010985057 -0.044100206 -0.072396121 -389.01978 0 753800 -389.01979 -389.01979 0.0058957476 -0.019992303 0.011062458 0.026617087 -389.01979 0 753900 -389.01979 -389.01979 -0.0025192348 -0.0091927082 -0.00017865746 0.0018136613 -389.01979 0 753932 -389.01979 -389.01979 -5.7004934e-05 5.3852003e-05 -7.3903059e-05 -0.00015096375 -389.01979 0 Loop time of 1.04676 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 = -389.007826185 -389.019785009 -389.019785009 Force two-norm initial, final = 0.984158 4.91572e-07 Force max component initial, final = 0.829053 1.82811e-07 Final line search alpha, max atom move = 1 1.82811e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86387 | 0.86387 | 0.86387 | 0.0 | 82.53 Neigh | 0.066981 | 0.066981 | 0.066981 | 0.0 | 6.40 Comm | 0.030532 | 0.030532 | 0.030532 | 0.0 | 2.92 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.09 Other | | 0.08426 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 151 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 : 753932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753932 -389.05526 -389.05526 -434.43495 -354.2697 -192.04189 -756.99327 -389.05526 0 754000 -389.06891 -389.06891 40.481014 -43.810438 134.41027 30.843212 -389.06891 0 754100 -389.06943 -389.06943 -10.36963 -12.266593 -9.4148318 -9.4274636 -389.06943 0 754200 -389.06945 -389.06945 -0.35753566 -0.29704883 -0.36821376 -0.4073444 -389.06945 0 754300 -389.06945 -389.06945 -0.0095927556 -0.049337072 0.10795991 -0.087401107 -389.06945 0 754400 -389.06945 -389.06945 -2.7483923e-05 0.0098402726 0.0052851193 -0.015207844 -389.06945 0 754500 -389.06945 -389.06945 0.0060871139 0.0078092997 0.0087983343 0.0016537076 -389.06945 0 754600 -389.06945 -389.06945 1.9356038e-05 -1.4277537e-07 -0.00010472059 0.00016293148 -389.06945 0 754635 -389.06945 -389.06945 -1.4818597e-05 0.0014963931 -0.00057338134 -0.00096746751 -389.06945 0 Loop time of 0.73032 on 1 procs for 703 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 = -389.055262066 -389.069452428 -389.069452428 Force two-norm initial, final = 1.06416 2.2736e-06 Force max component initial, final = 0.915675 1.80799e-06 Final line search alpha, max atom move = 1 1.80799e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60705 | 0.60705 | 0.60705 | 0.0 | 83.12 Neigh | 0.042833 | 0.042833 | 0.042833 | 0.0 | 5.86 Comm | 0.021003 | 0.021003 | 0.021003 | 0.0 | 2.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.09 Other | | 0.05863 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 754635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754635 -389.13055 -389.13055 -427.23546 -309.68357 -196.96127 -775.06154 -389.13055 0 754700 -389.14359 -389.14359 60.400251 81.464039 32.361094 67.375619 -389.14359 0 754800 -389.14403 -389.14403 -3.3181564 -3.1329381 -1.0771541 -5.7443769 -389.14403 0 754900 -389.14405 -389.14405 0.61682728 0.92288434 0.060977974 0.86661952 -389.14405 0 755000 -389.14405 -389.14405 4.605011 5.8401086 6.665675 1.3092493 -389.14405 0 755100 -389.14405 -389.14405 -0.12391248 -0.068554838 -0.075235746 -0.22794685 -389.14405 0 755200 -389.14405 -389.14405 -0.047511326 -0.11294874 -0.0081326481 -0.021452587 -389.14405 0 755300 -389.14405 -389.14405 -0.049585522 -0.066814457 -0.012365888 -0.06957622 -389.14405 0 755400 -389.14405 -389.14405 0.014107236 0.010705706 0.035533995 -0.0039179936 -389.14405 0 755500 -389.14405 -389.14405 0.00011795005 0.00012435725 0.00015030301 7.9189899e-05 -389.14405 0 755600 -389.14405 -389.14405 9.1613997e-07 -5.471693e-07 -2.1471878e-06 5.442777e-06 -389.14405 0 755700 -389.14405 -389.14405 6.2283038e-09 1.187128e-07 1.2856251e-08 -1.1288414e-07 -389.14405 0 755746 -389.14405 -389.14405 1.0489784e-09 1.4134745e-08 -1.4038437e-09 -9.5839658e-09 -389.14405 0 Loop time of 1.15121 on 1 procs for 1111 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 = -389.130547586 -389.144054286 -389.144054286 Force two-norm initial, final = 1.06561 3.23137e-11 Force max component initial, final = 0.936474 1.70588e-11 Final line search alpha, max atom move = 1 1.70588e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97092 | 0.97092 | 0.97092 | 0.0 | 84.34 Neigh | 0.051696 | 0.051696 | 0.051696 | 0.0 | 4.49 Comm | 0.03292 | 0.03292 | 0.03292 | 0.0 | 2.86 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.09 Other | | 0.09436 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 755746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755746 -389.22426 -389.22426 -388.79258 -244.74312 -185.55894 -736.0757 -389.22426 0 755800 -389.23442 -389.23442 10.307126 10.674272 10.872324 9.3747825 -389.23442 0 755900 -389.23494 -389.23494 -0.69953505 -3.2294766 -0.57111007 1.7019815 -389.23494 0 756000 -389.23495 -389.23495 -1.1320747 1.1263351 -2.3424325 -2.1801265 -389.23495 0 756100 -389.23495 -389.23495 -0.73422048 -1.3966125 0.13536216 -0.94141107 -389.23495 0 756200 -389.23495 -389.23495 -0.09111349 0.039145464 -0.2778921 -0.034593829 -389.23495 0 756300 -389.23495 -389.23495 -0.10104389 -0.097730633 -0.12628738 -0.079113651 -389.23495 0 756400 -389.23495 -389.23495 -0.13288698 -0.11090931 -0.15059961 -0.13715202 -389.23495 0 756500 -389.23495 -389.23495 -0.32375084 -0.27863207 -0.38823641 -0.30438405 -389.23495 0 756600 -389.23495 -389.23495 -1.2076175e-05 -5.9229126e-05 0.00010889019 -8.5889588e-05 -389.23495 0 756700 -389.23495 -389.23495 -5.9289377e-08 -4.9210893e-06 2.2799469e-06 2.4632742e-06 -389.23495 0 756800 -389.23495 -389.23495 6.1173871e-09 1.3675251e-08 1.5536411e-09 3.1232696e-09 -389.23495 0 756900 -389.23495 -389.23495 4.7106356e-08 5.6739286e-08 3.5757458e-08 4.8822324e-08 -389.23495 0 756941 -389.23495 -389.23495 -1.9800828e-09 -3.9804579e-09 -1.944817e-09 -1.4973572e-11 -389.23495 0 Loop time of 1.20007 on 1 procs for 1195 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 = -389.224256067 -389.234948426 -389.234948426 Force two-norm initial, final = 0.991911 7.23845e-12 Force max component initial, final = 0.888455 4.79953e-12 Final line search alpha, max atom move = 1 4.79953e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 84.47 Neigh | 0.054273 | 0.054273 | 0.054273 | 0.0 | 4.52 Comm | 0.033796 | 0.033796 | 0.033796 | 0.0 | 2.82 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.09 Other | | 0.09689 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 125 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756941 -389.32301 -389.32301 -332.53095 -180.49421 -161.47023 -655.62842 -389.32301 0 757000 -389.33005 -389.33005 47.838652 68.051404 34.426927 41.037624 -389.33005 0 757100 -389.3304 -389.3304 -0.30034385 0.13481862 -0.85947792 -0.17637224 -389.3304 0 757200 -389.3304 -389.3304 -0.22444621 -0.57295539 -0.044044267 -0.056338966 -389.3304 0 757300 -389.3304 -389.3304 0.059867201 0.037261114 0.051747891 0.090592596 -389.3304 0 757400 -389.3304 -389.3304 0.0077891707 0.0085636816 0.0074538545 0.0073499759 -389.3304 0 757500 -389.3304 -389.3304 -5.0761146e-06 -2.1193418e-06 -5.5572913e-06 -7.5517107e-06 -389.3304 0 757600 -389.3304 -389.3304 -1.3248213e-08 -9.9530026e-09 -1.9906487e-08 -9.885148e-09 -389.3304 0 757668 -389.3304 -389.3304 5.7249093e-09 7.3265581e-09 5.901971e-09 3.9461989e-09 -389.3304 0 Loop time of 0.743678 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323005815 -389.330399725 -389.330399725 Force two-norm initial, final = 0.869127 1.30365e-11 Force max component initial, final = 0.790693 8.82835e-12 Final line search alpha, max atom move = 1 8.82835e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62816 | 0.62816 | 0.62816 | 0.0 | 84.47 Neigh | 0.03342 | 0.03342 | 0.03342 | 0.0 | 4.49 Comm | 0.021289 | 0.021289 | 0.021289 | 0.0 | 2.86 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.09 Other | | 0.06 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 757668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757668 -389.41477 -389.41477 -271.87231 -132.37357 -130.20259 -553.04076 -389.41477 0 757700 -389.41875 -389.41875 -157.77802 -139.23052 -150.447 -183.65653 -389.41875 0 757800 -389.41936 -389.41936 -3.3337222 -3.8914139 -4.686345 -1.4234077 -389.41936 0 757900 -389.41937 -389.41937 -1.3063897 -0.731404 -1.3242675 -1.8634976 -389.41937 0 758000 -389.41937 -389.41937 -0.85950028 -0.89368928 -0.37350096 -1.3113106 -389.41937 0 758100 -389.41937 -389.41937 -0.071779673 -0.7253326 0.65901256 -0.14901899 -389.41937 0 758156 -389.41937 -389.41937 -0.00064526189 -0.0014308475 0.021147999 -0.021652937 -389.41937 0 Loop time of 0.506728 on 1 procs for 488 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 = -389.414774598 -389.419373754 -389.419373754 Force two-norm initial, final = 0.724427 3.74355e-05 Force max component initial, final = 0.666549 2.61026e-05 Final line search alpha, max atom move = 1 2.61026e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41351 | 0.41351 | 0.41351 | 0.0 | 81.60 Neigh | 0.037558 | 0.037558 | 0.037558 | 0.0 | 7.41 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.01 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.09 Other | | 0.03988 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 758156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758156 -389.49094 -389.49094 -214.64265 -106.17662 -96.26634 -441.48499 -389.49094 0 758200 -389.49332 -389.49332 -20.068091 -23.221599 -27.410591 -9.5720817 -389.49332 0 758300 -389.49345 -389.49345 -3.8347188 -2.8392288 -5.1079428 -3.5569848 -389.49345 0 758400 -389.49346 -389.49346 -5.5664399 -4.7086556 -9.915969 -2.0746952 -389.49346 0 758500 -389.49348 -389.49348 -4.0003833 -5.954082 -3.6049245 -2.4421436 -389.49348 0 758600 -389.4935 -389.4935 0.23813684 0.78619787 -0.16437302 0.092585668 -389.4935 0 758700 -389.4935 -389.4935 0.26961445 -0.047265049 0.22428879 0.6318196 -389.4935 0 758800 -389.4935 -389.4935 0.0082030666 0.012851873 0.0063817876 0.0053755397 -389.4935 0 758900 -389.4935 -389.4935 -7.2585703e-06 0.00065184726 -0.00063734378 -3.6279194e-05 -389.4935 0 759000 -389.4935 -389.4935 2.4941379e-09 7.4722069e-08 -1.2298924e-07 5.5749586e-08 -389.4935 0 759084 -389.4935 -389.4935 6.5608418e-08 6.3875185e-08 5.751045e-08 7.543962e-08 -389.4935 0 Loop time of 0.991789 on 1 procs for 928 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 = -389.490940679 -389.493502644 -389.493502644 Force two-norm initial, final = 0.574747 1.38385e-10 Force max component initial, final = 0.531849 9.08968e-11 Final line search alpha, max atom move = 1 9.08968e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82388 | 0.82388 | 0.82388 | 0.0 | 83.07 Neigh | 0.056962 | 0.056962 | 0.056962 | 0.0 | 5.74 Comm | 0.029222 | 0.029222 | 0.029222 | 0.0 | 2.95 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.09 Other | | 0.08062 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 759084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759084 -389.54629 -389.54629 -159.35646 -92.446 -62.459876 -323.1635 -389.54629 0 759100 -389.54717 -389.54717 19.325237 29.453058 33.058127 -4.5354735 -389.54717 0 759200 -389.54749 -389.54749 1.7763405 1.8454474 1.5865365 1.8970375 -389.54749 0 759300 -389.54749 -389.54749 0.043043862 -0.11169295 0.59831692 -0.35749239 -389.54749 0 759400 -389.54749 -389.54749 0.0074870821 0.051001383 0.032268951 -0.060809088 -389.54749 0 759500 -389.54749 -389.54749 -0.00042213674 -0.00038474346 -0.00035115798 -0.00053050879 -389.54749 0 759600 -389.54749 -389.54749 -7.8692894e-05 -6.9716051e-05 -4.9279514e-05 -0.00011708312 -389.54749 0 759700 -389.54749 -389.54749 3.9557228e-08 1.8605764e-07 -1.0996206e-07 4.2576102e-08 -389.54749 0 759710 -389.54749 -389.54749 3.7353714e-07 3.6480738e-07 4.145451e-07 3.4125894e-07 -389.54749 0 Loop time of 0.677714 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546292378 -389.547493677 -389.547493677 Force two-norm initial, final = 0.421639 7.83371e-10 Force max component initial, final = 0.389179 4.99085e-10 Final line search alpha, max atom move = 1 4.99085e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55075 | 0.55075 | 0.55075 | 0.0 | 81.27 Neigh | 0.052206 | 0.052206 | 0.052206 | 0.0 | 7.70 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 2.99 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.10 Other | | 0.05371 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 759710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759710 -389.57847 -389.57847 -100.78085 -72.656789 -30.175172 -199.5106 -389.57847 0 759800 -389.57886 -389.57886 -1.6328527 -0.11626134 -9.2177269 4.43543 -389.57886 0 759900 -389.57886 -389.57886 0.49226131 1.0644698 -0.086358636 0.49867279 -389.57886 0 760000 -389.57886 -389.57886 0.50708804 0.17581536 0.41983918 0.92560959 -389.57886 0 760100 -389.57887 -389.57887 0.38575356 0.10315621 0.43756851 0.61653595 -389.57887 0 760200 -389.57887 -389.57887 -0.00046882109 -0.0035623631 -0.0053270751 0.007482975 -389.57887 0 760257 -389.57887 -389.57887 0.0010682865 0.0010831444 0.0010075795 0.0011141357 -389.57887 0 Loop time of 0.538948 on 1 procs for 547 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 = -389.57847003 -389.578865059 -389.578865059 Force two-norm initial, final = 0.263101 2.32941e-06 Force max component initial, final = 0.240211 1.34151e-06 Final line search alpha, max atom move = 1 1.34151e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45947 | 0.45947 | 0.45947 | 0.0 | 85.25 Neigh | 0.020659 | 0.020659 | 0.020659 | 0.0 | 3.83 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 2.80 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.04314 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 47 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 : 760257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760257 -389.58762 -389.58762 -39.514976 -41.003846 -1.1364564 -76.404625 -389.58762 0 760300 -389.58766 -389.58766 0.98978902 1.2934471 0.5340567 1.1418633 -389.58766 0 760400 -389.58766 -389.58766 -0.00097003894 -0.16247353 0.32724998 -0.16768657 -389.58766 0 760500 -389.58766 -389.58766 0.0060508687 0.0062139889 0.004373887 0.0075647301 -389.58766 0 760600 -389.58766 -389.58766 -8.2262208e-05 -0.00034934706 -9.7944371e-05 0.00020050481 -389.58766 0 760700 -389.58766 -389.58766 -1.5995545e-07 -5.6742817e-06 4.0943722e-06 1.1000431e-06 -389.58766 0 760800 -389.58766 -389.58766 -2.9738399e-09 -3.9571702e-09 -1.5264542e-09 -3.4378954e-09 -389.58766 0 760858 -389.58766 -389.58766 -9.2180963e-09 -9.9258645e-09 -1.02369e-08 -7.4915246e-09 -389.58766 0 Loop time of 0.595951 on 1 procs for 601 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587616066 -389.587658767 -389.587658767 Force two-norm initial, final = 0.105284 2.61621e-11 Force max component initial, final = 0.0919783 1.23223e-11 Final line search alpha, max atom move = 1 1.23223e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51973 | 0.51973 | 0.51973 | 0.0 | 87.21 Neigh | 0.0094125 | 0.0094125 | 0.0094125 | 0.0 | 1.58 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 2.70 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.09 Other | | 0.05003 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 760858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760858 -389.5761 -389.5761 19.04083 -4.3527622 22.501893 38.973358 -389.5761 0 760900 -389.57613 -389.57613 -0.97897138 -1.0310565 -1.286491 -0.61936662 -389.57613 0 761000 -389.57613 -389.57613 -1.0227511 -0.15443821 -0.53796439 -2.3758508 -389.57613 0 761100 -389.57613 -389.57613 -0.57176005 0.022091705 -1.2100508 -0.52732108 -389.57613 0 761200 -389.57613 -389.57613 -0.43838064 -0.81053836 -0.2137456 -0.29085795 -389.57613 0 761300 -389.57613 -389.57613 -6.0515575e-05 -0.00036456812 0.00046802014 -0.00028499874 -389.57613 0 761400 -389.57613 -389.57613 -5.2310037e-05 -4.7566647e-05 -5.709658e-05 -5.2266883e-05 -389.57613 0 761500 -389.57613 -389.57613 -1.4453889e-07 1.7009507e-06 -2.1027057e-06 -3.1861715e-08 -389.57613 0 761567 -389.57613 -389.57613 1.2363181e-09 1.3670454e-09 1.9075037e-09 4.3440521e-10 -389.57613 0 Loop time of 0.664533 on 1 procs for 709 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 = -389.576096614 -389.576131564 -389.576131564 Force two-norm initial, final = 0.0578276 1.10415e-11 Force max component initial, final = 0.0469148 2.29622e-12 Final line search alpha, max atom move = 1 2.29622e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58685 | 0.58685 | 0.58685 | 0.0 | 88.31 Neigh | 0.004055 | 0.004055 | 0.004055 | 0.0 | 0.61 Comm | 0.017561 | 0.017561 | 0.017561 | 0.0 | 2.64 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.05529 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 761567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761567 -389.54803 -389.54803 70.876826 31.927514 39.1113 141.59167 -389.54803 0 761600 -389.54826 -389.54826 -14.793277 -9.5000621 -22.097259 -12.78251 -389.54826 0 761700 -389.54828 -389.54828 -0.096354066 -0.038712465 -0.5306245 0.28027477 -389.54828 0 761800 -389.54829 -389.54829 -0.002698879 -0.0044874327 -0.0025726867 -0.0010365177 -389.54829 0 761900 -389.54829 -389.54829 -0.0055312545 -0.00024804046 -0.0052012513 -0.011144472 -389.54829 0 762000 -389.54829 -389.54829 -2.9626262e-07 -9.0134725e-08 -1.0084771e-07 -6.9780544e-07 -389.54829 0 762089 -389.54829 -389.54829 -2.292337e-10 -6.3285174e-10 -3.1294844e-10 2.5809907e-10 -389.54829 0 Loop time of 0.537725 on 1 procs for 522 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 = -389.54802981 -389.548285077 -389.548285077 Force two-norm initial, final = 0.186566 2.25691e-12 Force max component initial, final = 0.170448 7.6192e-13 Final line search alpha, max atom move = 1 7.6192e-13 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45772 | 0.45772 | 0.45772 | 0.0 | 85.12 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 3.59 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 2.79 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.09 Other | | 0.04514 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 762089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762089 -389.50865 -389.50865 112.89607 63.688222 47.662699 227.33729 -389.50865 0 762100 -389.50907 -389.50907 -37.666326 -60.390661 -60.806905 8.1985872 -389.50907 0 762200 -389.50924 -389.50924 1.69992 2.3266887 0.7760027 1.9970686 -389.50924 0 762300 -389.50924 -389.50924 -0.050404929 -0.22276686 0.077825321 -0.0062732517 -389.50924 0 762400 -389.50924 -389.50924 -0.045496698 -0.032901218 -0.057335769 -0.046253106 -389.50924 0 762500 -389.50924 -389.50924 0.0062261409 0.024085365 0.0071781101 -0.012585052 -389.50924 0 762600 -389.50924 -389.50924 8.5654511e-05 6.6927071e-05 0.00010309317 8.6943297e-05 -389.50924 0 762700 -389.50924 -389.50924 6.740549e-08 3.8751328e-08 5.001988e-08 1.1344526e-07 -389.50924 0 762792 -389.50924 -389.50924 3.7853301e-10 1.8462354e-08 -1.811632e-09 -1.5515123e-08 -389.50924 0 Loop time of 0.726502 on 1 procs for 703 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508650571 -389.509240996 -389.509240996 Force two-norm initial, final = 0.297043 4.50413e-11 Force max component initial, final = 0.273696 2.22309e-11 Final line search alpha, max atom move = 1 2.22309e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61718 | 0.61718 | 0.61718 | 0.0 | 84.95 Neigh | 0.028309 | 0.028309 | 0.028309 | 0.0 | 3.90 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 2.82 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.0597 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 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 : 762792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762792 -389.46361 -389.46361 143.32743 88.174913 49.339046 292.46834 -389.46361 0 762800 -389.46412 -389.46412 -52.363191 -48.912567 -42.402645 -65.77436 -389.46412 0 762900 -389.46453 -389.46453 0.67285659 -0.6096241 1.8045911 0.82360273 -389.46453 0 763000 -389.46454 -389.46454 -0.63159205 -0.50618842 -1.0792363 -0.30935147 -389.46454 0 763100 -389.46454 -389.46454 -0.017392685 0.0049122607 -0.030416913 -0.026673404 -389.46454 0 763200 -389.46454 -389.46454 -0.1704076 -0.17552033 -0.15309557 -0.18260691 -389.46454 0 763300 -389.46454 -389.46454 0.0010253837 0.0008991532 0.0032238845 -0.0010468866 -389.46454 0 763400 -389.46454 -389.46454 -1.1068046e-05 -5.4603595e-06 4.7933834e-06 -3.2537161e-05 -389.46454 0 763500 -389.46454 -389.46454 -5.6235313e-08 -1.5722447e-07 -8.9250279e-08 7.7768807e-08 -389.46454 0 763594 -389.46454 -389.46454 -1.8344903e-08 -1.8632612e-08 -1.9982752e-08 -1.6419344e-08 -389.46454 0 Loop time of 0.828459 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 = -389.463606056 -389.464535391 -389.464535391 Force two-norm initial, final = 0.38028 3.9116e-11 Force max component initial, final = 0.352166 2.40699e-11 Final line search alpha, max atom move = 1 2.40699e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70341 | 0.70341 | 0.70341 | 0.0 | 84.91 Neigh | 0.031682 | 0.031682 | 0.031682 | 0.0 | 3.82 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 2.82 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.10 Other | | 0.06905 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 763594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763594 -389.41828 -389.41828 161.96606 104.01448 46.992162 334.89154 -389.41828 0 763600 -389.41887 -389.41887 -69.592185 -119.36328 -155.59035 66.177071 -389.41887 0 763700 -389.41945 -389.41945 -1.6148714 -1.9827978 -1.0827207 -1.7790959 -389.41945 0 763800 -389.41945 -389.41945 0.89718213 0.97476208 1.4226075 0.29417685 -389.41945 0 763900 -389.41945 -389.41945 0.63389095 0.18857682 0.91124894 0.8018471 -389.41945 0 764000 -389.41945 -389.41945 -0.17359529 0.35304061 -0.15923199 -0.71459449 -389.41945 0 764100 -389.41945 -389.41945 0.26751755 0.40290049 0.18669066 0.21296149 -389.41945 0 764200 -389.41945 -389.41945 -0.23989623 -0.28212978 -0.25904107 -0.17851784 -389.41945 0 764300 -389.41945 -389.41945 0.0050913049 0.0028796928 0.018334687 -0.0059404646 -389.41945 0 764400 -389.41945 -389.41945 0.00069307699 0.00064855109 0.00076653015 0.00066414973 -389.41945 0 764500 -389.41945 -389.41945 -1.8025894e-05 -1.6918446e-05 -1.7688014e-05 -1.9471223e-05 -389.41945 0 764595 -389.41945 -389.41945 1.1016561e-08 6.9957328e-09 1.4013898e-08 1.2040054e-08 -389.41945 0 Loop time of 1.06253 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418276499 -389.419450517 -389.419450517 Force two-norm initial, final = 0.4336 2.78067e-11 Force max component initial, final = 0.403335 1.68853e-11 Final line search alpha, max atom move = 1 1.68853e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9066 | 0.9066 | 0.9066 | 0.0 | 85.32 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 3.16 Comm | 0.030273 | 0.030273 | 0.030273 | 0.0 | 2.85 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.09 Other | | 0.09091 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 764595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764595 -389.37722 -389.37722 168.72557 109.51466 42.670449 353.99162 -389.37722 0 764600 -389.37769 -389.37769 244.9307 128.79629 83.10031 522.89549 -389.37769 0 764700 -389.37845 -389.37845 -1.9543834 0.1366513 -5.4974739 -0.50232772 -389.37845 0 764800 -389.37847 -389.37847 -0.40761271 -0.40699782 -0.54968251 -0.26615779 -389.37847 0 764900 -389.37847 -389.37847 -0.043248436 -0.029605299 -0.059795804 -0.040344206 -389.37847 0 765000 -389.37847 -389.37847 -0.00013529039 0.00091732379 0.00074547996 -0.0020686749 -389.37847 0 765100 -389.37847 -389.37847 0.0020768322 0.0019915749 0.0017025564 0.0025363652 -389.37847 0 765200 -389.37847 -389.37847 1.86254e-05 8.6766126e-07 -1.16955e-05 6.6704039e-05 -389.37847 0 765300 -389.37847 -389.37847 -6.853001e-08 -3.7227545e-08 -3.8867377e-08 -1.2949511e-07 -389.37847 0 765391 -389.37847 -389.37847 9.5214057e-09 1.5981013e-09 1.7171272e-08 9.7948434e-09 -389.37847 0 Loop time of 0.920633 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377219545 -389.378472227 -389.378472227 Force two-norm initial, final = 0.455897 2.52477e-11 Force max component initial, final = 0.426448 2.0696e-11 Final line search alpha, max atom move = 1 2.0696e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77144 | 0.77144 | 0.77144 | 0.0 | 83.79 Neigh | 0.0418 | 0.0418 | 0.0418 | 0.0 | 4.54 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 2.89 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.07975 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 765391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765391 -389.34373 -389.34373 162.07809 101.42311 37.088257 347.72291 -389.34373 0 765400 -389.3443 -389.3443 85.683282 94.20452 106.05116 56.794163 -389.3443 0 765500 -389.34483 -389.34483 -9.5022668 -5.3820983 -23.60124 0.47653806 -389.34483 0 765600 -389.34484 -389.34484 -3.3126713 -2.5997283 -5.8569089 -1.4813766 -389.34484 0 765700 -389.34485 -389.34485 -3.2720991 -2.0187696 -2.0623238 -5.7352041 -389.34485 0 765800 -389.34486 -389.34486 0.26545938 0.8351747 0.91631797 -0.95511452 -389.34486 0 765900 -389.34486 -389.34486 0.34740674 0.99268536 0.32040399 -0.27086912 -389.34486 0 766000 -389.34486 -389.34486 0.10858169 0.13510794 0.14117211 0.049465007 -389.34486 0 766100 -389.34486 -389.34486 0.00099192219 0.0038089701 0.0066242775 -0.007457481 -389.34486 0 766165 -389.34486 -389.34486 0.026825949 0.018719415 0.034091678 0.027666755 -389.34486 0 Loop time of 0.879776 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 = -389.343728974 -389.344855938 -389.344855938 Force two-norm initial, final = 0.443861 5.76778e-05 Force max component initial, final = 0.419013 4.1101e-05 Final line search alpha, max atom move = 1 4.1101e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73751 | 0.73751 | 0.73751 | 0.0 | 83.83 Neigh | 0.041085 | 0.041085 | 0.041085 | 0.0 | 4.67 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 2.87 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.10 Other | | 0.07488 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 766165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766165 -389.3196 -389.3196 142.54867 78.597727 31.392888 317.65541 -389.3196 0 766200 -389.3203 -389.3203 -8.2080303 -36.807295 15.524969 -3.3417648 -389.3203 0 766300 -389.32044 -389.32044 -0.5409635 1.4419104 -1.2398139 -1.824987 -389.32044 0 766400 -389.32044 -389.32044 0.16557006 -0.012247652 0.53428079 -0.025322951 -389.32044 0 766500 -389.32044 -389.32044 0.020864362 0.017568153 0.022270803 0.022754129 -389.32044 0 766600 -389.32044 -389.32044 1.1083855e-05 3.1508099e-06 -1.1859752e-05 4.1960508e-05 -389.32044 0 766700 -389.32044 -389.32044 -4.8830644e-07 1.5837178e-06 4.7829877e-08 -3.096467e-06 -389.32044 0 766800 -389.32044 -389.32044 1.1143128e-08 -1.9661954e-08 4.3448988e-08 9.6423486e-09 -389.32044 0 766900 -389.32044 -389.32044 1.6816449e-09 -3.8457388e-09 -2.0149704e-09 1.0905644e-08 -389.32044 0 767000 -389.32044 -389.32044 1.3918786e-09 -1.1376421e-09 3.8417726e-09 1.4715053e-09 -389.32044 0 767025 -389.32044 -389.32044 -1.0501673e-09 6.8511846e-11 -1.9172511e-09 -1.3017625e-09 -389.32044 0 Loop time of 0.992228 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319597896 -389.320439642 -389.320439642 Force two-norm initial, final = 0.399646 3.44434e-12 Force max component initial, final = 0.382887 2.31196e-12 Final line search alpha, max atom move = 1 2.31196e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83801 | 0.83801 | 0.83801 | 0.0 | 84.46 Neigh | 0.039129 | 0.039129 | 0.039129 | 0.0 | 3.94 Comm | 0.028025 | 0.028025 | 0.028025 | 0.0 | 2.82 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.08591 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 767025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767025 -389.30537 -389.30537 115.56675 46.949177 28.457489 271.29358 -389.30537 0 767100 -389.30587 -389.30587 0.33408823 1.5185202 0.38873359 -0.90498912 -389.30587 0 767200 -389.30589 -389.30589 0.56564383 -0.026325682 1.2386064 0.48465073 -389.30589 0 767300 -389.30589 -389.30589 0.44072094 0.2920642 0.60559215 0.42450646 -389.30589 0 767400 -389.30589 -389.30589 -0.085351484 -0.014170019 -0.15333115 -0.088553278 -389.30589 0 767500 -389.30589 -389.30589 0.0022428547 0.0024652093 0.0024229124 0.0018404424 -389.30589 0 767600 -389.30589 -389.30589 -0.00035470186 -0.00039834677 -0.00033491747 -0.00033084135 -389.30589 0 767700 -389.30589 -389.30589 5.0192834e-06 4.8099222e-06 5.5580651e-06 4.689863e-06 -389.30589 0 767800 -389.30589 -389.30589 3.1409946e-09 1.5635524e-08 -1.7037763e-08 1.0825222e-08 -389.30589 0 767846 -389.30589 -389.30589 -5.0423696e-09 -4.1296023e-09 -5.859674e-09 -5.1378326e-09 -389.30589 0 Loop time of 0.909566 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305374568 -389.305893973 -389.305893973 Force two-norm initial, final = 0.335589 1.18027e-11 Force max component initial, final = 0.327086 7.06711e-12 Final line search alpha, max atom move = 1 7.06711e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76814 | 0.76814 | 0.76814 | 0.0 | 84.45 Neigh | 0.035127 | 0.035127 | 0.035127 | 0.0 | 3.86 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 2.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.10 Other | | 0.07919 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 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 : 767846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767846 -389.30084 -389.30084 84.256124 10.595542 28.160756 214.01207 -389.30084 0 767900 -389.30108 -389.30108 -4.346687 -20.561071 -12.576816 20.097826 -389.30108 0 768000 -389.3011 -389.3011 -0.45087857 -0.77713041 1.0515414 -1.6270468 -389.3011 0 768100 -389.3011 -389.3011 -0.0043829449 -0.0054541735 0.019791193 -0.027485855 -389.3011 0 768200 -389.3011 -389.3011 -1.0860314e-05 -3.8895267e-05 -1.0756256e-05 1.7070579e-05 -389.3011 0 768300 -389.3011 -389.3011 -1.81418e-08 -1.9885059e-08 -4.8103492e-08 1.356315e-08 -389.3011 0 768318 -389.3011 -389.3011 -4.4452547e-06 -4.0473736e-06 -4.1131918e-06 -5.1751986e-06 -389.3011 0 Loop time of 0.540949 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300838243 -389.301102345 -389.301102345 Force two-norm initial, final = 0.261745 9.4559e-09 Force max component initial, final = 0.258076 6.23999e-09 Final line search alpha, max atom move = 1 6.23999e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44923 | 0.44923 | 0.44923 | 0.0 | 83.04 Neigh | 0.02856 | 0.02856 | 0.02856 | 0.0 | 5.28 Comm | 0.015917 | 0.015917 | 0.015917 | 0.0 | 2.94 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04662 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 768318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768318 -389.30527 -389.30527 51.15758 -26.621835 28.907603 151.18697 -389.30527 0 768400 -389.3054 -389.3054 -7.1676894 -6.4774775 -4.9606289 -10.064962 -389.3054 0 768500 -389.30541 -389.30541 -1.1630474 -1.8820904 -0.77508666 -0.83196496 -389.30541 0 768600 -389.30541 -389.30541 -1.3307404 -1.3845803 -1.0445752 -1.5630658 -389.30541 0 768700 -389.30541 -389.30541 0.094824834 0.094282047 -0.078502744 0.2686952 -389.30541 0 768800 -389.30541 -389.30541 0.0063248963 0.0055856089 0.0054136503 0.0079754296 -389.30541 0 768900 -389.30541 -389.30541 -6.5120641e-06 -0.00017288194 6.2982391e-05 9.0363351e-05 -389.30541 0 769000 -389.30541 -389.30541 -4.4155083e-06 -2.7358608e-05 5.1760097e-06 8.9360731e-06 -389.30541 0 769100 -389.30541 -389.30541 3.4059574e-10 -6.0903425e-10 -1.0126452e-09 2.6434667e-09 -389.30541 0 769115 -389.30541 -389.30541 -2.7004463e-09 3.1778431e-08 -1.6882539e-08 -2.2997231e-08 -389.30541 0 Loop time of 0.876645 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305271924 -389.305407625 -389.305407625 Force two-norm initial, final = 0.190542 5.19668e-11 Force max component initial, final = 0.182342 3.83334e-11 Final line search alpha, max atom move = 1 3.83334e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74634 | 0.74634 | 0.74634 | 0.0 | 85.14 Neigh | 0.027331 | 0.027331 | 0.027331 | 0.0 | 3.12 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 2.85 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.10 Other | | 0.07693 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 769115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769115 -389.31756 -389.31756 19.955694 -59.077178 30.271148 88.673111 -389.31756 0 769200 -389.31769 -389.31769 0.22560072 0.014411526 -0.35528746 1.0176781 -389.31769 0 769300 -389.31769 -389.31769 0.01902366 0.0084400206 0.045366663 0.0032642978 -389.31769 0 769400 -389.31769 -389.31769 0.017828671 0.01652839 0.015784954 0.021172669 -389.31769 0 769487 -389.31769 -389.31769 0.0001148807 5.1556234e-05 0.00035593962 -6.2853742e-05 -389.31769 0 Loop time of 0.426105 on 1 procs for 372 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 = -389.317561088 -389.317692659 -389.317692659 Force two-norm initial, final = 0.139641 3.78611e-06 Force max component initial, final = 0.106954 1.20572e-06 Final line search alpha, max atom move = 1 1.20572e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36586 | 0.36586 | 0.36586 | 0.0 | 85.86 Neigh | 0.0092673 | 0.0092673 | 0.0092673 | 0.0 | 2.17 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 2.81 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.10 Other | | 0.03851 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769487 -389.33609 -389.33609 -6.5639442 -82.841066 31.699015 31.450219 -389.33609 0 769500 -389.33628 -389.33628 -22.773809 -15.05992 -2.9809944 -50.280514 -389.33628 0 769600 -389.33628 -389.33628 0.046881773 0.168339 0.14009683 -0.16779051 -389.33628 0 769700 -389.33628 -389.33628 0.0045812045 -0.030906484 0.045248149 -0.00059805172 -389.33628 0 769800 -389.33628 -389.33628 0.00081081167 -0.0038169273 -0.0011400275 0.0073893899 -389.33628 0 769900 -389.33628 -389.33628 0.00013640192 0.00010667715 0.0001598875 0.00014264111 -389.33628 0 770000 -389.33628 -389.33628 -1.4096975e-09 -3.6985522e-09 -9.358017e-10 4.0526128e-10 -389.33628 0 770052 -389.33628 -389.33628 -3.3718283e-09 3.9171399e-09 -5.0949334e-09 -8.9376912e-09 -389.33628 0 Loop time of 0.577139 on 1 procs for 565 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 = -389.336087551 -389.336284056 -389.336284056 Force two-norm initial, final = 0.124449 1.5652e-11 Force max component initial, final = 0.099922 1.07798e-11 Final line search alpha, max atom move = 1 1.07798e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50326 | 0.50326 | 0.50326 | 0.0 | 87.20 Neigh | 0.0055065 | 0.0055065 | 0.0055065 | 0.0 | 0.95 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 2.78 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.05162 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 770052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770052 -389.35857 -389.35857 -27.257544 -96.95135 32.242326 -17.063606 -389.35857 0 770100 -389.35883 -389.35883 5.6771379 3.7677558 6.9183605 6.3452975 -389.35883 0 770200 -389.35883 -389.35883 -0.15469057 -0.17587308 -0.13144214 -0.1567565 -389.35883 0 770300 -389.35883 -389.35883 -0.0025007039 -0.00033498509 -0.0066327306 -0.00053439603 -389.35883 0 770400 -389.35883 -389.35883 -1.137111e-06 -4.3583951e-07 1.9084068e-06 -4.8839003e-06 -389.35883 0 770500 -389.35883 -389.35883 6.6620163e-08 -1.8155879e-08 2.6115298e-08 1.9190107e-07 -389.35883 0 770551 -389.35883 -389.35883 -2.2661265e-08 -3.9304733e-09 -2.5933027e-08 -3.8120296e-08 -389.35883 0 Loop time of 0.519462 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35857078 -389.358831585 -389.358831585 Force two-norm initial, final = 0.136995 5.60484e-11 Force max component initial, final = 0.116939 4.59769e-11 Final line search alpha, max atom move = 1 4.59769e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45213 | 0.45213 | 0.45213 | 0.0 | 87.04 Neigh | 0.0060663 | 0.0060663 | 0.0060663 | 0.0 | 1.17 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 2.78 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.10 Other | | 0.04624 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 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 : 770551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770551 -389.38198 -389.38198 -40.583455 -100.5374 31.717041 -52.930002 -389.38198 0 770600 -389.38225 -389.38225 1.2550688 0.22407935 1.5820893 1.9590377 -389.38225 0 770700 -389.38225 -389.38225 0.29099328 0.76421233 0.23298042 -0.12421292 -389.38225 0 770800 -389.38225 -389.38225 0.10037379 0.061710453 0.30991972 -0.070508791 -389.38225 0 770900 -389.38225 -389.38225 0.1453432 0.066944427 0.10503347 0.26405169 -389.38225 0 771000 -389.38225 -389.38225 -0.0019060392 -0.0016220935 -0.00056427991 -0.0035317443 -389.38225 0 771100 -389.38225 -389.38225 -5.5385756e-07 1.8159595e-06 -1.2382634e-05 8.9051019e-06 -389.38225 0 771200 -389.38225 -389.38225 1.0616763e-07 1.0972061e-07 1.2517688e-07 8.36054e-08 -389.38225 0 771261 -389.38225 -389.38225 -8.8716301e-09 -6.7094033e-09 -1.0695577e-08 -9.2099095e-09 -389.38225 0 Loop time of 0.741928 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381982115 -389.382254284 -389.382254284 Force two-norm initial, final = 0.152408 1.97031e-11 Force max component initial, final = 0.121257 1.28974e-11 Final line search alpha, max atom move = 1 1.28974e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64902 | 0.64902 | 0.64902 | 0.0 | 87.48 Neigh | 0.0057313 | 0.0057313 | 0.0057313 | 0.0 | 0.77 Comm | 0.02023 | 0.02023 | 0.02023 | 0.0 | 2.73 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.06604 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 771261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771261 -389.40267 -389.40267 -43.577303 -91.441808 31.459099 -70.749201 -389.40267 0 771300 -389.40287 -389.40287 -0.37183438 -0.86010456 -0.12545573 -0.12994284 -389.40287 0 771400 -389.40288 -389.40288 0.77379554 0.81885169 1.4315596 0.07097531 -389.40288 0 771500 -389.40288 -389.40288 0.32579739 0.56637602 0.83999443 -0.42897829 -389.40288 0 771600 -389.40288 -389.40288 0.10248264 0.14657722 -0.024835574 0.18570629 -389.40288 0 771700 -389.40288 -389.40288 -0.0032972983 -0.0032345565 -0.0011204444 -0.0055368941 -389.40288 0 771800 -389.40288 -389.40288 0.0014288013 0.0015190231 0.0012630704 0.0015043105 -389.40288 0 771900 -389.40288 -389.40288 -7.6263067e-07 -6.1933894e-06 1.3813026e-06 2.5241948e-06 -389.40288 0 772000 -389.40288 -389.40288 -3.2041094e-09 -3.5276818e-08 2.2022827e-08 3.6416624e-09 -389.40288 0 772100 -389.40288 -389.40288 3.593488e-09 3.7028825e-09 3.3909991e-09 3.6865823e-09 -389.40288 0 772104 -389.40288 -389.40288 1.1141986e-08 2.5876311e-08 2.6599138e-10 7.2836548e-09 -389.40288 0 Loop time of 0.865812 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402671322 -389.402881785 -389.402881785 Force two-norm initial, final = 0.151517 3.43536e-11 Force max component initial, final = 0.110278 3.12077e-11 Final line search alpha, max atom move = 1 3.12077e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75452 | 0.75452 | 0.75452 | 0.0 | 87.15 Neigh | 0.0099344 | 0.0099344 | 0.0099344 | 0.0 | 1.15 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 2.77 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07631 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772104 -389.41663 -389.41663 -34.990984 -70.926968 34.758031 -68.804015 -389.41663 0 772200 -389.41674 -389.41674 -0.10559467 -0.32015422 -0.14636871 0.14973892 -389.41674 0 772300 -389.41674 -389.41674 -0.011435265 -0.0079185706 -0.043327536 0.01694031 -389.41674 0 772400 -389.41674 -389.41674 -0.0047819427 -0.00077878158 -0.01058413 -0.0029829171 -389.41674 0 772496 -389.41674 -389.41674 -1.8172141e-05 -7.275926e-05 5.1857586e-06 1.3057079e-05 -389.41674 0 Loop time of 0.406614 on 1 procs for 392 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416634105 -389.416737238 -389.416737238 Force two-norm initial, final = 0.129577 4.56741e-07 Force max component initial, final = 0.0855308 1.08488e-07 Final line search alpha, max atom move = 1 1.08488e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34378 | 0.34378 | 0.34378 | 0.0 | 84.55 Neigh | 0.015599 | 0.015599 | 0.015599 | 0.0 | 3.84 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 2.89 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.09 Other | | 0.03504 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 772496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772496 -389.41992 -389.41992 -16.066696 -43.94263 42.886675 -47.144132 -389.41992 0 772500 -389.41992 -389.41992 8.2590024 8.3287541 18.812492 -2.3642387 -389.41992 0 772600 -389.41994 -389.41994 -0.10800356 -0.054993584 -0.11158134 -0.15743575 -389.41994 0 772700 -389.41994 -389.41994 -0.012208989 -0.018777945 0.018147164 -0.035996186 -389.41994 0 772800 -389.41994 -389.41994 0.02467522 0.064386482 0.053328471 -0.043689292 -389.41994 0 772900 -389.41994 -389.41994 -0.0066486926 -0.006318105 -0.0037050059 -0.009922967 -389.41994 0 773000 -389.41994 -389.41994 6.9467017e-07 3.107772e-08 7.6364382e-07 1.289289e-06 -389.41994 0 773100 -389.41994 -389.41994 -3.8289487e-08 -1.1929356e-08 -6.8847265e-08 -3.4091839e-08 -389.41994 0 773157 -389.41994 -389.41994 -4.870379e-09 -4.1647577e-09 -1.0729292e-08 2.8291296e-10 -389.41994 0 Loop time of 0.71781 on 1 procs for 661 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419917431 -389.419935933 -389.419935933 Force two-norm initial, final = 0.0935763 1.64427e-11 Force max component initial, final = 0.0568476 1.29362e-11 Final line search alpha, max atom move = 1 1.29362e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62623 | 0.62623 | 0.62623 | 0.0 | 87.24 Neigh | 0.0058045 | 0.0058045 | 0.0058045 | 0.0 | 0.81 Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 2.76 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.10 Other | | 0.06508 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773157 -389.40916 -389.40916 10.577415 -17.360792 55.879589 -6.7865525 -389.40916 0 773200 -389.40922 -389.40922 -0.097007359 0.041381511 0.26670267 -0.59910626 -389.40922 0 773300 -389.40922 -389.40922 -0.010822038 0.0031906487 -0.014028245 -0.021628518 -389.40922 0 773400 -389.40922 -389.40922 0.0052868376 0.006390953 0.0077982149 0.001671345 -389.40922 0 773500 -389.40922 -389.40922 -4.9193858e-08 3.3119011e-05 -3.1459602e-06 -3.0120632e-05 -389.40922 0 773600 -389.40922 -389.40922 5.3603046e-09 -2.6444337e-08 9.0230925e-09 3.3502159e-08 -389.40922 0 773651 -389.40922 -389.40922 2.8742027e-08 5.8499196e-09 4.7492025e-08 3.2884136e-08 -389.40922 0 Loop time of 0.538085 on 1 procs for 494 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 = -389.409164549 -389.40921512 -389.40921512 Force two-norm initial, final = 0.0756072 7.03397e-11 Force max component initial, final = 0.0673792 5.72617e-11 Final line search alpha, max atom move = 1 5.72617e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46767 | 0.46767 | 0.46767 | 0.0 | 86.91 Neigh | 0.0063024 | 0.0063024 | 0.0063024 | 0.0 | 1.17 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 2.76 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.10 Other | | 0.04862 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 773651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773651 -389.38217 -389.38217 41.906169 1.7910072 73.228548 50.698951 -389.38217 0 773700 -389.38248 -389.38248 1.5228018 1.4024286 1.6590855 1.5068913 -389.38248 0 773800 -389.38248 -389.38248 -0.44930264 -0.69839328 0.36680664 -1.0163213 -389.38248 0 773900 -389.38248 -389.38248 -0.092557403 -0.21640314 -0.14583706 0.084567989 -389.38248 0 774000 -389.38248 -389.38248 -0.024441975 0.018788651 -0.052417734 -0.039696841 -389.38248 0 774100 -389.38248 -389.38248 0.0005697354 0.00053969401 0.00058543734 0.00058407484 -389.38248 0 774200 -389.38248 -389.38248 4.0606861e-07 8.1148559e-07 5.5857853e-07 -1.5185829e-07 -389.38248 0 774300 -389.38248 -389.38248 9.7547565e-09 1.6356512e-08 4.8478278e-10 1.2422975e-08 -389.38248 0 774303 -389.38248 -389.38248 -3.6191115e-09 -4.8199836e-09 -1.9564509e-09 -4.0808999e-09 -389.38248 0 Loop time of 0.703406 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382174287 -389.382482219 -389.382482219 Force two-norm initial, final = 0.123116 9.92193e-12 Force max component initial, final = 0.0883001 5.81286e-12 Final line search alpha, max atom move = 1 5.81286e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61797 | 0.61797 | 0.61797 | 0.0 | 87.85 Neigh | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.11 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 2.73 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.10 Other | | 0.06463 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 774303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774303 -389.33846 -389.33846 78.926396 17.135699 93.832933 125.81056 -389.33846 0 774400 -389.33937 -389.33937 0.3622977 0.89223611 -0.34518913 0.53984612 -389.33937 0 774500 -389.33937 -389.33937 -0.20724657 -0.24002403 -0.18287279 -0.19884288 -389.33937 0 774600 -389.33937 -389.33937 -0.0055373494 -0.013781431 -0.015767407 0.01293679 -389.33937 0 774700 -389.33937 -389.33937 0.00031919236 0.0056091705 -0.0073951796 0.0027435861 -389.33937 0 774800 -389.33937 -389.33937 0.00079404035 0.00066973239 0.00089515605 0.0008172326 -389.33937 0 774809 -389.33937 -389.33937 -1.7015873e-05 0.00014463653 -0.00010837776 -8.7306386e-05 -389.33937 0 Loop time of 0.574356 on 1 procs for 506 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 = -389.338455442 -389.339372081 -389.339372081 Force two-norm initial, final = 0.214002 2.43137e-07 Force max component initial, final = 0.151716 1.74465e-07 Final line search alpha, max atom move = 1 1.74465e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48129 | 0.48129 | 0.48129 | 0.0 | 83.80 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 4.30 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 2.95 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.10 Other | | 0.05072 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 774809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774809 -389.27975 -389.27975 126.49552 44.529588 116.10313 218.85383 -389.27975 0 774900 -389.28176 -389.28176 -8.1023991 -12.118338 -9.8426433 -2.3462161 -389.28176 0 775000 -389.28178 -389.28178 -2.3347083 -1.2311235 -3.2578608 -2.5151408 -389.28178 0 775100 -389.28178 -389.28178 0.086998622 0.2106497 -0.057398989 0.10774515 -389.28178 0 775200 -389.28178 -389.28178 0.0033236903 0.025611211 -0.036548145 0.020908005 -389.28178 0 775300 -389.28178 -389.28178 3.2482491e-06 0.00014487827 -0.00026715087 0.00013201735 -389.28178 0 775400 -389.28178 -389.28178 3.5606847e-08 1.6146343e-07 3.8494395e-08 -9.3137284e-08 -389.28178 0 775478 -389.28178 -389.28178 1.47606e-10 1.5728648e-09 6.5690901e-09 -7.6991369e-09 -389.28178 0 Loop time of 0.76314 on 1 procs for 669 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279753885 -389.281784357 -389.281784357 Force two-norm initial, final = 0.333113 1.68883e-11 Force max component initial, final = 0.26396 9.28596e-12 Final line search alpha, max atom move = 1 9.28596e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64656 | 0.64656 | 0.64656 | 0.0 | 84.72 Neigh | 0.025691 | 0.025691 | 0.025691 | 0.0 | 3.37 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 2.87 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.10 Other | | 0.06811 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775478 -389.21057 -389.21057 183.60723 89.713331 137.53511 323.57325 -389.21057 0 775500 -389.21385 -389.21385 5.6710499 16.154681 -5.3971051 6.2555738 -389.21385 0 775600 -389.21433 -389.21433 7.1111521 9.1196589 6.8955437 5.3182538 -389.21433 0 775700 -389.21433 -389.21433 0.098118689 0.22406305 0.0070372856 0.063255733 -389.21433 0 775800 -389.21433 -389.21433 0.022958942 0.060760146 -0.0011409092 0.0092575887 -389.21433 0 775900 -389.21433 -389.21433 -0.00022715374 -0.00050292755 3.5669852e-05 -0.00021420351 -389.21433 0 775912 -389.21433 -389.21433 -1.5053613e-05 -3.6744609e-05 0.00013213067 -0.0001405469 -389.21433 0 Loop time of 0.474072 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2105692 -389.214333034 -389.214333034 Force two-norm initial, final = 0.471618 5.49788e-07 Force max component initial, final = 0.390367 1.69558e-07 Final line search alpha, max atom move = 1 1.69558e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38859 | 0.38859 | 0.38859 | 0.0 | 81.97 Neigh | 0.031279 | 0.031279 | 0.031279 | 0.0 | 6.60 Comm | 0.014299 | 0.014299 | 0.014299 | 0.0 | 3.02 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.10 Other | | 0.03933 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 775912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775912 -389.13827 -389.13827 244.33656 148.49473 154.72926 429.7857 -389.13827 0 776000 -389.14422 -389.14422 6.6272176 3.1656637 12.921078 3.7949106 -389.14422 0 776100 -389.14434 -389.14434 -0.15694586 1.4938831 -1.2750452 -0.68967542 -389.14434 0 776200 -389.14434 -389.14434 0.28155254 0.093704276 0.4836481 0.26730523 -389.14434 0 776300 -389.14434 -389.14434 0.2457154 0.72874691 0.15230095 -0.14390165 -389.14434 0 776400 -389.14434 -389.14434 0.00018443344 -0.0070221646 0.00039139115 0.0071840738 -389.14434 0 776500 -389.14434 -389.14434 0.00013990983 0.00013817405 9.9550743e-05 0.0001820047 -389.14434 0 776584 -389.14434 -389.14434 1.9233678e-05 1.5866219e-05 2.1447723e-05 2.0387091e-05 -389.14434 0 Loop time of 0.736905 on 1 procs for 672 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 = -389.138266638 -389.144336815 -389.144336815 Force two-norm initial, final = 0.616085 4.11658e-08 Force max component initial, final = 0.518715 2.58967e-08 Final line search alpha, max atom move = 1 2.58967e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61712 | 0.61712 | 0.61712 | 0.0 | 83.74 Neigh | 0.034371 | 0.034371 | 0.034371 | 0.0 | 4.66 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 2.92 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.09 Other | | 0.06309 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 776584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776584 -389.07228 -389.07228 301.15662 215.10476 163.90612 524.45899 -389.07228 0 776600 -389.07899 -389.07899 -73.114607 -88.569614 -67.933745 -62.840462 -389.07899 0 776700 -389.08076 -389.08076 34.656648 111.04294 -41.265167 34.192178 -389.08076 0 776800 -389.08085 -389.08085 1.5065586 1.7979362 0.60097781 2.1207618 -389.08085 0 776900 -389.08085 -389.08085 1.011535 1.0211595 1.0724569 0.94098871 -389.08085 0 777000 -389.08086 -389.08086 0.00013939152 -0.1043242 0.49641826 -0.39167588 -389.08086 0 777100 -389.08086 -389.08086 0.052802345 0.13160712 0.044324426 -0.017524509 -389.08086 0 777200 -389.08086 -389.08086 -0.17593668 -0.17647306 -0.24386386 -0.10747313 -389.08086 0 777300 -389.08086 -389.08086 -0.0048144513 0.050640921 -0.046113897 -0.018970378 -389.08086 0 777400 -389.08086 -389.08086 0.00016772938 -0.0012415912 0.0087487146 -0.0070039352 -389.08086 0 777500 -389.08086 -389.08086 -3.2788426e-06 9.0070027e-06 -9.5394182e-06 -9.3041123e-06 -389.08086 0 777600 -389.08086 -389.08086 4.1638057e-07 3.6155717e-07 -3.439861e-07 1.2315706e-06 -389.08086 0 777700 -389.08086 -389.08086 5.1916268e-09 2.6505731e-08 -1.8545638e-08 7.6147883e-09 -389.08086 0 777705 -389.08086 -389.08086 9.8457991e-09 1.6274871e-08 1.3291139e-09 1.1933412e-08 -389.08086 0 Loop time of 1.25097 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072279477 -389.080855312 -389.080855312 Force two-norm initial, final = 0.749193 2.48001e-11 Force max component initial, final = 0.633343 1.96703e-11 Final line search alpha, max atom move = 1 1.96703e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 85.34 Neigh | 0.037532 | 0.037532 | 0.037532 | 0.0 | 3.00 Comm | 0.035293 | 0.035293 | 0.035293 | 0.0 | 2.82 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.09 Other | | 0.1092 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 69 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 : 777705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777705 -389.02203 -389.02203 344.37843 279.86051 161.74206 591.53271 -389.02203 0 777800 -389.03199 -389.03199 -47.962346 -74.001248 -113.30955 43.423758 -389.03199 0 777900 -389.03244 -389.03244 -2.1909943 -5.8422678 1.6617135 -2.3924287 -389.03244 0 778000 -389.03245 -389.03245 0.24155972 0.60140637 -1.3057558 1.4290286 -389.03245 0 778100 -389.03245 -389.03245 0.19618783 0.17539493 0.68164726 -0.26847871 -389.03245 0 778200 -389.03245 -389.03245 0.0049358017 0.0095362979 0.0032276764 0.0020434307 -389.03245 0 778300 -389.03245 -389.03245 -7.5000703e-05 -8.3133451e-05 -5.6346974e-05 -8.5521683e-05 -389.03245 0 778400 -389.03245 -389.03245 3.640624e-06 1.0228096e-06 8.6742808e-06 1.2247818e-06 -389.03245 0 778500 -389.03245 -389.03245 4.7633562e-08 7.4917623e-08 -5.7890295e-08 1.2587336e-07 -389.03245 0 778532 -389.03245 -389.03245 -1.0686108e-08 -9.2588524e-09 -1.2885593e-08 -9.9138803e-09 -389.03245 0 Loop time of 0.970667 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022028037 -389.032450817 -389.032450817 Force two-norm initial, final = 0.848887 2.46375e-11 Force max component initial, final = 0.714877 1.55862e-11 Final line search alpha, max atom move = 1 1.55862e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79623 | 0.79623 | 0.79623 | 0.0 | 82.03 Neigh | 0.062112 | 0.062112 | 0.062112 | 0.0 | 6.40 Comm | 0.028897 | 0.028897 | 0.028897 | 0.0 | 2.98 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.10 Other | | 0.08229 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 118 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 : 778532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778532 -389.02542 -389.02542 94.175016 28.964007 84.282261 169.27878 -389.02542 0 778600 -389.02594 -389.02594 -4.7788345 -13.558444 4.7931243 -5.5711833 -389.02594 0 778700 -389.02597 -389.02597 0.13010359 0.1552469 0.11819837 0.1168655 -389.02597 0 778800 -389.02597 -389.02597 0.0067666768 0.0094087105 0.015750684 -0.0048593638 -389.02597 0 778900 -389.02597 -389.02597 -0.007840578 -0.01624672 -0.027440381 0.020165367 -389.02597 0 779000 -389.02597 -389.02597 -4.8183072e-05 -0.00035977555 -0.00012942234 0.00034464867 -389.02597 0 779100 -389.02597 -389.02597 -4.315537e-05 -4.6167046e-05 -5.129152e-05 -3.2007544e-05 -389.02597 0 779169 -389.02597 -389.02597 1.2989143e-06 1.1682005e-06 1.7145299e-06 1.0140124e-06 -389.02597 0 Loop time of 0.684173 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 = -389.025417985 -389.02597373 -389.02597373 Force two-norm initial, final = 0.236032 4.02645e-09 Force max component initial, final = 0.204757 2.07422e-09 Final line search alpha, max atom move = 1 2.07422e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57629 | 0.57629 | 0.57629 | 0.0 | 84.23 Neigh | 0.029242 | 0.029242 | 0.029242 | 0.0 | 4.27 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 2.86 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.05833 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 779169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779169 -388.9908 -388.9908 374.56011 337.7907 156.40438 629.48523 -388.9908 0 779200 -389.00025 -389.00025 87.975165 -0.011314394 189.33862 74.59819 -389.00025 0 779300 -389.00158 -389.00158 -0.27938527 -5.0044356 5.4679569 -1.3016771 -389.00158 0 779400 -389.00164 -389.00164 0.38078264 0.75194316 0.51916382 -0.12875906 -389.00164 0 779500 -389.00164 -389.00164 0.51324164 0.56411538 0.22965776 0.74595178 -389.00164 0 779600 -389.00164 -389.00164 0.090916974 -0.19164263 0.14398578 0.32040776 -389.00164 0 779700 -389.00164 -389.00164 0.034547509 0.0091344938 0.020839952 0.07366808 -389.00164 0 779800 -389.00164 -389.00164 0.027246215 0.036923707 0.010139808 0.03467513 -389.00164 0 779814 -389.00164 -389.00164 0.024116904 0.020305407 0.012929356 0.039115948 -389.00164 0 Loop time of 0.74366 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99079817 -389.001638782 -389.001638782 Force two-norm initial, final = 0.91421 5.67529e-05 Force max component initial, final = 0.761587 4.73255e-05 Final line search alpha, max atom move = 1 4.73255e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59827 | 0.59827 | 0.59827 | 0.0 | 80.45 Neigh | 0.059367 | 0.059367 | 0.059367 | 0.0 | 7.98 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 3.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.09 Other | | 0.06244 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 779814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779814 -388.98797 -388.98797 358.97199 354.05838 129.29394 593.56364 -388.98797 0 779900 -388.99647 -388.99647 12.791541 26.796889 7.3816963 4.1960376 -388.99647 0 780000 -388.99659 -388.99659 2.3534169 5.1908272 1.4096106 0.45981273 -388.99659 0 780100 -388.9966 -388.9966 2.309678 4.7052264 1.4072984 0.8165091 -388.9966 0 780200 -388.99661 -388.99661 -1.2454743 0.66596812 -0.99197267 -3.4104184 -388.99661 0 780300 -388.99661 -388.99661 0.0039891505 0.16626957 -0.011796246 -0.14250588 -388.99661 0 780400 -388.99661 -388.99661 2.7291901e-05 1.7775325e-05 0.00011093768 -4.6837305e-05 -388.99661 0 780500 -388.99661 -388.99661 4.9064917e-08 -7.098871e-07 3.5243532e-06 -2.6672714e-06 -388.99661 0 780600 -388.99661 -388.99661 -2.0006096e-10 2.2471484e-09 -2.2905295e-09 -5.5680183e-10 -388.99661 0 780644 -388.99661 -388.99661 -2.3121164e-10 2.249329e-09 -2.6514387e-09 -2.9152528e-10 -388.99661 0 Loop time of 0.937279 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987974211 -388.996606719 -388.996606719 Force two-norm initial, final = 0.874601 7.34738e-12 Force max component initial, final = 0.718793 3.21409e-12 Final line search alpha, max atom move = 1 3.21409e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77313 | 0.77313 | 0.77313 | 0.0 | 82.49 Neigh | 0.055778 | 0.055778 | 0.055778 | 0.0 | 5.95 Comm | 0.027853 | 0.027853 | 0.027853 | 0.0 | 2.97 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.07948 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 112 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 : 780644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780644 -388.99931 -388.99931 316.16767 336.35519 97.616879 514.53094 -388.99931 0 780700 -389.00456 -389.00456 -24.666201 -19.780722 -33.759966 -20.457914 -389.00456 0 780800 -389.00499 -389.00499 -2.183617 -1.9996609 -4.9080989 0.35690864 -389.00499 0 780900 -389.005 -389.005 -0.81394966 -1.0822461 -0.45281989 -0.90678297 -389.005 0 781000 -389.005 -389.005 0.0099691353 -0.42390896 0.054669722 0.39914665 -389.005 0 781100 -389.005 -389.005 -0.015375512 -0.0006174884 -0.028065212 -0.017443835 -389.005 0 781200 -389.005 -389.005 -0.0037452407 -0.0093094186 -0.0087937016 0.0068673981 -389.005 0 781300 -389.005 -389.005 -0.0069801253 -0.021445136 -0.0020839906 0.0025887502 -389.005 0 781400 -389.005 -389.005 -0.0004752394 0.00073116656 -0.0024269371 0.00027005238 -389.005 0 781433 -389.005 -389.005 -9.4350429e-05 -9.2166232e-05 -9.5572716e-05 -9.5312339e-05 -389.005 0 Loop time of 0.859505 on 1 procs for 789 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 = -388.999305688 -389.004999762 -389.004999762 Force two-norm initial, final = 0.771342 2.05946e-07 Force max component initial, final = 0.6236 1.15932e-07 Final line search alpha, max atom move = 1 1.15932e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72614 | 0.72614 | 0.72614 | 0.0 | 84.48 Neigh | 0.032087 | 0.032087 | 0.032087 | 0.0 | 3.73 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 2.90 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.07538 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 65 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 : 781433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781433 -389.01672 -389.01672 255.85703 291.26311 66.46109 409.84689 -389.01672 0 781500 -389.01979 -389.01979 6.7056704 7.9539917 5.6814147 6.4816048 -389.01979 0 781600 -389.0199 -389.0199 -0.10154348 2.0225465 -1.7150036 -0.61217326 -389.0199 0 781700 -389.0199 -389.0199 -0.78184035 -0.77246387 -0.29578662 -1.2772706 -389.0199 0 781800 -389.0199 -389.0199 0.081586664 1.526671 0.49272586 -1.7746368 -389.0199 0 781900 -389.0199 -389.0199 -0.12470812 0.062015829 -0.26381199 -0.1723282 -389.0199 0 781965 -389.0199 -389.0199 0.0021713373 0.0018993601 0.00087848224 0.0037361696 -389.0199 0 Loop time of 0.575593 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016715351 -389.019903137 -389.019903137 Force two-norm initial, final = 0.626873 7.17971e-06 Force max component initial, final = 0.497052 4.53121e-06 Final line search alpha, max atom move = 1 4.53121e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4716 | 0.4716 | 0.4716 | 0.0 | 81.93 Neigh | 0.038581 | 0.038581 | 0.038581 | 0.0 | 6.70 Comm | 0.017314 | 0.017314 | 0.017314 | 0.0 | 3.01 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.04745 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 781965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781965 -389.03386 -389.03386 185.56437 226.09819 37.813154 292.78178 -389.03386 0 782000 -389.03518 -389.03518 -3.9161551 -9.7197162 -6.4592884 4.4305394 -389.03518 0 782100 -389.03534 -389.03534 -0.33744865 -4.9728434 2.554528 1.4059695 -389.03534 0 782200 -389.03534 -389.03534 0.5048388 -0.28291067 1.8147423 -0.017315288 -389.03534 0 782300 -389.03534 -389.03534 0.052268198 -0.0037178136 0.075339886 0.085182521 -389.03534 0 782400 -389.03534 -389.03534 -0.0076164321 -0.0082444389 -0.0072965015 -0.007308356 -389.03534 0 782475 -389.03534 -389.03534 0.0012645838 0.0014427597 0.0011839859 0.0011670058 -389.03534 0 Loop time of 0.564671 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033855668 -389.035337996 -389.035337996 Force two-norm initial, final = 0.458826 2.70989e-06 Force max component initial, final = 0.355249 1.75085e-06 Final line search alpha, max atom move = 1 1.75085e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4702 | 0.4702 | 0.4702 | 0.0 | 83.27 Neigh | 0.029535 | 0.029535 | 0.029535 | 0.0 | 5.23 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.10 Other | | 0.04779 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 782475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782475 -389.04644 -389.04644 113.0376 150.78938 12.50417 175.81925 -389.04644 0 782500 -389.04689 -389.04689 6.044211 13.525178 20.897193 -16.289739 -389.04689 0 782600 -389.04695 -389.04695 -1.9900448 -1.695157 -4.050131 -0.22484655 -389.04695 0 782700 -389.04695 -389.04695 -0.8904247 -1.5991915 0.01642675 -1.0885093 -389.04695 0 782800 -389.04695 -389.04695 -0.60666693 -0.28211874 -1.0813193 -0.45656279 -389.04695 0 782900 -389.04695 -389.04695 0.049228036 0.038208402 0.054118542 0.055357165 -389.04695 0 783000 -389.04695 -389.04695 0.00061482918 0.0018168998 0.0032612798 -0.0032336921 -389.04695 0 783100 -389.04695 -389.04695 -0.0019670704 0.00016142217 -0.0019141604 -0.004148473 -389.04695 0 783200 -389.04695 -389.04695 -3.1149972e-06 -1.6256861e-06 -1.3352272e-06 -6.3840783e-06 -389.04695 0 783300 -389.04695 -389.04695 -1.4794819e-08 -1.2619774e-08 -1.8889494e-08 -1.287519e-08 -389.04695 0 783378 -389.04695 -389.04695 -2.1680053e-09 2.0780636e-09 -1.7897495e-09 -6.7923298e-09 -389.04695 0 Loop time of 0.973206 on 1 procs for 903 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 = -389.04644263 -389.046951858 -389.046951858 Force two-norm initial, final = 0.285826 1.34021e-11 Force max component initial, final = 0.2134 8.24429e-12 Final line search alpha, max atom move = 1 8.24429e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83769 | 0.83769 | 0.83769 | 0.0 | 86.08 Neigh | 0.020766 | 0.020766 | 0.020766 | 0.0 | 2.13 Comm | 0.027328 | 0.027328 | 0.027328 | 0.0 | 2.81 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.10 Other | | 0.08622 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19383 ave 19383 max 19383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19383 Ave neighs/atom = 167.095 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 : 783378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783378 -389.052 -389.052 43.241376 73.458383 -9.7345511 66.000296 -389.052 0 783400 -389.05206 -389.05206 -11.759476 -5.8532564 -12.511355 -16.913816 -389.05206 0 783500 -389.05207 -389.05207 0.21803541 0.3422109 0.18009354 0.13180178 -389.05207 0 783600 -389.05207 -389.05207 -0.010683866 -0.0084341278 0.044347569 -0.067965038 -389.05207 0 783663 -389.05207 -389.05207 0.00032445588 0.00046017419 -2.2326626e-05 0.00053552006 -389.05207 0 Loop time of 0.294298 on 1 procs for 285 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 = -389.051999891 -389.052072229 -389.052072229 Force two-norm initial, final = 0.121858 5.14004e-06 Force max component initial, final = 0.0891763 1.19955e-06 Final line search alpha, max atom move = 1 1.19955e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25179 | 0.25179 | 0.25179 | 0.0 | 85.56 Neigh | 0.0087116 | 0.0087116 | 0.0087116 | 0.0 | 2.96 Comm | 0.0083265 | 0.0083265 | 0.0083265 | 0.0 | 2.83 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.10 Other | | 0.02512 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 783663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783663 -389.04955 -389.04955 -24.162398 -3.8542647 -30.453431 -38.179499 -389.04955 0 783700 -389.04957 -389.04957 -2.7027241 -3.0855474 -2.9121696 -2.1104554 -389.04957 0 783800 -389.04958 -389.04958 0.043357578 0.11220372 0.1181229 -0.10025389 -389.04958 0 783900 -389.04958 -389.04958 0.090147606 0.16473309 -0.0094221419 0.11513187 -389.04958 0 784000 -389.04958 -389.04958 0.085294223 0.027584503 0.0031611795 0.22513699 -389.04958 0 784100 -389.04958 -389.04958 -9.8796953e-05 -0.029404194 -0.019766696 0.048874498 -389.04958 0 784132 -389.04958 -389.04958 4.2604911e-05 0.00062187714 0.0018585715 -0.0023526339 -389.04958 0 Loop time of 0.503437 on 1 procs for 469 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 = -389.049551921 -389.049575832 -389.049575832 Force two-norm initial, final = 0.0604293 4.33983e-06 Force max component initial, final = 0.046352 2.85622e-06 Final line search alpha, max atom move = 1 2.85622e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44063 | 0.44063 | 0.44063 | 0.0 | 87.52 Neigh | 0.0038352 | 0.0038352 | 0.0038352 | 0.0 | 0.76 Comm | 0.013651 | 0.013651 | 0.013651 | 0.0 | 2.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.12 Other | | 0.04461 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784132 -389.03947 -389.03947 -91.145821 -80.958225 -51.393188 -141.08605 -389.03947 0 784200 -389.0398 -389.0398 -1.1112644 -8.0999739 -0.56247227 5.328653 -389.0398 0 784300 -389.0398 -389.0398 -0.79669555 -1.9156642 -0.22230346 -0.25211899 -389.0398 0 784400 -389.03981 -389.03981 -0.72785439 -0.58584766 -1.6309237 0.033208214 -389.03981 0 784500 -389.03981 -389.03981 0.0052249928 -0.13946312 -0.24555241 0.40069051 -389.03981 0 784600 -389.03981 -389.03981 -0.014279997 -0.0095040011 -0.048375059 0.015039068 -389.03981 0 784662 -389.03981 -389.03981 0.05529016 0.047972318 0.058287269 0.059610893 -389.03981 0 Loop time of 0.604698 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039473238 -389.039805553 -389.039805553 Force two-norm initial, final = 0.210806 0.000128707 Force max component initial, final = 0.171279 7.23671e-05 Final line search alpha, max atom move = 1 7.23671e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51488 | 0.51488 | 0.51488 | 0.0 | 85.15 Neigh | 0.019165 | 0.019165 | 0.019165 | 0.0 | 3.17 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 2.83 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.10 Other | | 0.05282 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19376 ave 19376 max 19376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19376 Ave neighs/atom = 167.034 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 : 784662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784662 -389.02355 -389.02355 -159.25907 -157.32506 -74.040542 -246.41161 -389.02355 0 784700 -389.02454 -389.02454 -34.06716 -24.916712 -100.19642 22.91165 -389.02454 0 784800 -389.02464 -389.02464 0.48590178 0.48651594 0.4859615 0.48522791 -389.02464 0 784900 -389.02464 -389.02464 -0.011272439 -0.15074698 -0.14896448 0.26589414 -389.02464 0 785000 -389.02464 -389.02464 -0.0012214142 -0.00023193159 -0.0018581543 -0.0015741566 -389.02464 0 785100 -389.02464 -389.02464 1.4822295e-07 -3.242971e-07 -1.0368027e-07 8.7264622e-07 -389.02464 0 785200 -389.02464 -389.02464 2.8697748e-09 6.3534571e-09 2.9040984e-09 -6.4823109e-10 -389.02464 0 785300 -389.02464 -389.02464 1.7695748e-09 8.7173207e-09 -2.3423932e-09 -1.0662031e-09 -389.02464 0 785328 -389.02464 -389.02464 3.193039e-09 2.5284042e-09 1.719988e-09 5.3307248e-09 -389.02464 0 Loop time of 0.73665 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023551574 -389.024636424 -389.024636424 Force two-norm initial, final = 0.372521 7.64842e-12 Force max component initial, final = 0.2991 6.47041e-12 Final line search alpha, max atom move = 1 6.47041e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62279 | 0.62279 | 0.62279 | 0.0 | 84.54 Neigh | 0.02803 | 0.02803 | 0.02803 | 0.0 | 3.81 Comm | 0.021152 | 0.021152 | 0.021152 | 0.0 | 2.87 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.06382 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 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 : 785328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785328 -389.00521 -389.00521 -227.98962 -229.5868 -98.877654 -355.50442 -389.00521 0 785400 -389.00748 -389.00748 -8.4548371 -2.927289 -20.881965 -1.5552568 -389.00748 0 785500 -389.00762 -389.00762 -8.0201976 -4.9033912 -14.085345 -5.0718566 -389.00762 0 785600 -389.00766 -389.00766 -5.3066276 -12.856362 -1.9216892 -1.1418311 -389.00766 0 785700 -389.00768 -389.00768 -2.8569832 -1.8087155 -3.3130982 -3.4491359 -389.00768 0 785800 -389.00769 -389.00769 -1.1825016 -0.41177575 -1.1906809 -1.945048 -389.00769 0 785900 -389.00769 -389.00769 -1.2556802 -2.514748 -0.30954413 -0.94274835 -389.00769 0 786000 -389.00769 -389.00769 -0.57268668 -0.6872507 -1.1940942 0.16328482 -389.00769 0 786100 -389.00769 -389.00769 -0.18897321 -0.11049441 -0.24288568 -0.21353956 -389.00769 0 786200 -389.00769 -389.00769 -0.009125695 -0.019891863 0.00016196995 -0.0076471919 -389.00769 0 786300 -389.00769 -389.00769 -0.0016546642 0.0010546345 -0.0057037361 -0.00031489108 -389.00769 0 786400 -389.00769 -389.00769 1.6030073e-05 -9.3880441e-06 3.9767043e-05 1.771122e-05 -389.00769 0 786500 -389.00769 -389.00769 4.7947708e-09 3.1231223e-09 1.839764e-08 -7.1364498e-09 -389.00769 0 786591 -389.00769 -389.00769 7.1989556e-10 2.6619053e-09 3.7634621e-09 -4.2656807e-09 -389.00769 0 Loop time of 1.44923 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005213166 -389.007690038 -389.007690038 Force two-norm initial, final = 0.536887 1.09016e-11 Force max component initial, final = 0.431396 5.17618e-12 Final line search alpha, max atom move = 1 5.17618e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1685 | 1.1685 | 1.1685 | 0.0 | 80.63 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 7.86 Comm | 0.044826 | 0.044826 | 0.044826 | 0.0 | 3.09 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.09 Other | | 0.1205 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 Neighbor list builds = 235 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 : 786591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786591 -388.98991 -388.98991 -296.71111 -293.48957 -126.25373 -470.39003 -388.98991 0 786600 -388.99252 -388.99252 -105.30923 -243.34117 -126.83387 54.247365 -388.99252 0 786700 -388.99468 -388.99468 2.190447 4.4190047 3.6338816 -1.4815453 -388.99468 0 786800 -388.99474 -388.99474 -2.9264637 -2.9546956 -2.6355264 -3.1891692 -388.99474 0 786900 -388.99474 -388.99474 0.0049661553 -0.0018366186 0.0016641889 0.015070896 -388.99474 0 787000 -388.99474 -388.99474 0.0014437853 0.0023521733 0.0020748676 -9.5684948e-05 -388.99474 0 787100 -388.99474 -388.99474 0.0033422562 -0.00029752884 -0.0014260783 0.011750376 -388.99474 0 787200 -388.99474 -388.99474 0.00080183338 0.00067275296 -0.00057436328 0.0023071105 -388.99474 0 787300 -388.99474 -388.99474 -0.00018500038 -5.4322141e-05 0.00013804258 -0.00063872157 -388.99474 0 787400 -388.99474 -388.99474 -2.120766e-07 -2.0143782e-07 -2.0692264e-07 -2.2786935e-07 -388.99474 0 787500 -388.99474 -388.99474 -4.9393005e-08 -3.0564311e-08 -7.1831502e-08 -4.57832e-08 -388.99474 0 787542 -388.99474 -388.99474 -2.9099374e-09 -5.9730378e-11 -5.5041493e-09 -3.1659326e-09 -388.99474 0 Loop time of 1.07048 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989907801 -388.994743585 -388.994743585 Force two-norm initial, final = 0.702858 1.38176e-11 Force max component initial, final = 0.570553 6.6711e-12 Final line search alpha, max atom move = 1 6.6711e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90266 | 0.90266 | 0.90266 | 0.0 | 84.32 Neigh | 0.04447 | 0.04447 | 0.04447 | 0.0 | 4.15 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 2.85 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.09 Other | | 0.09155 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 87 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 : 787542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787542 -388.98558 -388.98558 -362.98206 -343.88691 -155.9761 -589.08317 -388.98558 0 787600 -388.99334 -388.99334 92.196167 69.442797 116.1445 91.001202 -388.99334 0 787700 -388.99397 -388.99397 -0.81417427 -0.92793133 -2.5256765 1.011085 -388.99397 0 787800 -388.99397 -388.99397 0.96405726 -0.1679997 1.3313472 1.7288243 -388.99397 0 787900 -388.99397 -388.99397 0.1444315 0.24952473 0.11847913 0.065290645 -388.99397 0 788000 -388.99397 -388.99397 0.063318306 -0.0021272215 0.13874297 0.053339168 -388.99397 0 788100 -388.99397 -388.99397 0.1654308 0.053572229 0.32881739 0.1139028 -388.99397 0 788200 -388.99397 -388.99397 0.058136645 0.21813533 -0.069192591 0.025467201 -388.99397 0 788300 -388.99397 -388.99397 0.0037946956 -0.0053547219 0.015248886 0.0014899227 -388.99397 0 788400 -388.99397 -388.99397 2.7383431e-07 1.2105518e-06 -1.0735409e-06 6.8449211e-07 -388.99397 0 788500 -388.99397 -388.99397 -2.0875757e-07 -3.3494183e-07 -1.0028111e-07 -1.9104978e-07 -388.99397 0 788533 -388.99397 -388.99397 5.5934202e-10 -6.9241718e-09 4.6867947e-10 8.1335184e-09 -388.99397 0 Loop time of 1.1052 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985583082 -388.993972533 -388.993972533 Force two-norm initial, final = 0.865655 1.46872e-11 Force max component initial, final = 0.714057 9.85906e-12 Final line search alpha, max atom move = 1 9.85906e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95035 | 0.95035 | 0.95035 | 0.0 | 85.99 Neigh | 0.025741 | 0.025741 | 0.025741 | 0.0 | 2.33 Comm | 0.030758 | 0.030758 | 0.030758 | 0.0 | 2.78 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.10 Other | | 0.09705 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 788533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788533 -389.00223 -389.00223 -417.69299 -369.97111 -184.40827 -698.69961 -389.00223 0 788600 -389.01336 -389.01336 -44.600185 -63.003478 -125.85279 55.055714 -389.01336 0 788700 -389.01472 -389.01472 -0.59982466 -2.054961 2.2019677 -1.9464806 -389.01472 0 788800 -389.01473 -389.01473 -0.088265615 0.33689816 -0.096816464 -0.50487854 -389.01473 0 788900 -389.01473 -389.01473 -0.013093138 0.097164498 0.061695801 -0.19813971 -389.01473 0 789000 -389.01473 -389.01473 0.0079354511 0.044957416 0.0017855336 -0.022936596 -389.01473 0 789100 -389.01473 -389.01473 0.0017338549 0.0016617788 0.0034471439 9.2641943e-05 -389.01473 0 789200 -389.01473 -389.01473 0.00017815284 0.0003108547 0.00014527034 7.8333468e-05 -389.01473 0 789300 -389.01473 -389.01473 -6.4524495e-08 -6.3894411e-08 -4.8478505e-08 -8.120057e-08 -389.01473 0 789400 -389.01473 -389.01473 -3.6837157e-08 -2.8839526e-08 -5.7631296e-08 -2.404065e-08 -389.01473 0 789494 -389.01473 -389.01473 -2.0979016e-08 -4.4750001e-08 -7.2159549e-09 -1.0971091e-08 -389.01473 0 Loop time of 1.06302 on 1 procs for 961 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002234756 -389.01473245 -389.01473245 Force two-norm initial, final = 1.00566 5.77034e-11 Force max component initial, final = 0.846176 5.41394e-11 Final line search alpha, max atom move = 1 5.41394e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88192 | 0.88192 | 0.88192 | 0.0 | 82.96 Neigh | 0.060146 | 0.060146 | 0.060146 | 0.0 | 5.66 Comm | 0.031025 | 0.031025 | 0.031025 | 0.0 | 2.92 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.09 Other | | 0.08876 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 789494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789494 -389.04842 -389.04842 -447.71919 -361.16835 -205.20284 -776.78637 -389.04842 0 789500 -389.05585 -389.05585 -306.15373 -286.81556 -450.67221 -180.97343 -389.05585 0 789600 -389.0634 -389.0634 -10.055545 7.9095965 -20.36873 -17.707501 -389.0634 0 789700 -389.06353 -389.06353 -0.35014427 -1.0203568 -0.97648248 0.94640642 -389.06353 0 789800 -389.06353 -389.06353 -0.41071303 -0.5512179 -0.44500471 -0.23591649 -389.06353 0 789900 -389.06354 -389.06354 -0.080977464 0.14903931 -1.2722469 0.88027521 -389.06354 0 790000 -389.06354 -389.06354 -0.0063467701 0.0010063662 -0.013831326 -0.0062153505 -389.06354 0 790100 -389.06354 -389.06354 0.00054795195 -0.0017579331 0.0019022079 0.001499581 -389.06354 0 790200 -389.06354 -389.06354 6.3810838e-05 6.5243509e-05 6.4008193e-05 6.2180812e-05 -389.06354 0 790300 -389.06354 -389.06354 2.3605823e-09 -1.2422794e-07 1.4386233e-08 1.1692345e-07 -389.06354 0 790335 -389.06354 -389.06354 -5.5472152e-10 -1.398447e-08 1.7469868e-09 1.0573319e-08 -389.06354 0 Loop time of 0.952772 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048417508 -389.063536295 -389.063536295 Force two-norm initial, final = 1.09287 4.5811e-11 Force max component initial, final = 0.93971 1.68971e-11 Final line search alpha, max atom move = 1 1.68971e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79048 | 0.79048 | 0.79048 | 0.0 | 82.97 Neigh | 0.052776 | 0.052776 | 0.052776 | 0.0 | 5.54 Comm | 0.028356 | 0.028356 | 0.028356 | 0.0 | 2.98 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.09 Other | | 0.08012 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 111 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 : 790335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790335 -389.12473 -389.12473 -441.80628 -316.04481 -210.61397 -798.76006 -389.12473 0 790400 -389.13817 -389.13817 3.5740296 -30.635428 -88.873622 130.23114 -389.13817 0 790500 -389.13923 -389.13923 21.349794 1.5421803 22.664347 39.842855 -389.13923 0 790600 -389.13925 -389.13925 -1.4304921 -1.8808768 -0.25204219 -2.1585572 -389.13925 0 790700 -389.13925 -389.13925 -1.0300614 0.72787083 -1.6183056 -2.1997495 -389.13925 0 790800 -389.13925 -389.13925 -0.8728694 -0.28343273 -2.240729 -0.094446456 -389.13925 0 790900 -389.13925 -389.13925 -0.090246816 -0.19061158 -0.068872431 -0.011256434 -389.13925 0 791000 -389.13925 -389.13925 -0.062806443 -0.056133504 -0.12543085 -0.0068549758 -389.13925 0 791100 -389.13925 -389.13925 -0.0029614154 -0.0049867199 -0.013286645 0.0093891191 -389.13925 0 791200 -389.13925 -389.13925 -0.00030324589 -0.00034831691 -0.00024425668 -0.00031716408 -389.13925 0 791300 -389.13925 -389.13925 -4.5769846e-07 -7.6102167e-07 -1.7373433e-06 1.1252696e-06 -389.13925 0 791400 -389.13925 -389.13925 -7.0252008e-09 -3.0218902e-09 -7.3362404e-08 5.5308692e-08 -389.13925 0 791454 -389.13925 -389.13925 -6.3605482e-09 -4.7716983e-09 -1.2540204e-08 -1.7697422e-09 -389.13925 0 Loop time of 1.2887 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124729113 -389.139249391 -389.139249391 Force two-norm initial, final = 1.09891 1.67769e-11 Force max component initial, final = 0.965156 1.51361e-11 Final line search alpha, max atom move = 1 1.51361e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 82.00 Neigh | 0.085881 | 0.085881 | 0.085881 | 0.0 | 6.66 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 2.97 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.09 Other | | 0.1063 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 167 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 : 791454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791454 -389.22144 -389.22144 -402.63508 -249.75128 -198.09993 -760.05402 -389.22144 0 791500 -389.23178 -389.23178 -0.062112065 -29.776544 39.823049 -10.23284 -389.23178 0 791600 -389.23292 -389.23292 0.088993846 -1.6799536 0.7853601 1.161575 -389.23292 0 791700 -389.23292 -389.23292 0.018082928 0.79418843 -0.23809625 -0.50184339 -389.23292 0 791800 -389.23292 -389.23292 -0.082400094 -0.19219411 0.024980426 -0.079986592 -389.23292 0 791900 -389.23292 -389.23292 -2.3083306e-06 8.1299388e-06 -3.441803e-05 1.9363099e-05 -389.23292 0 792000 -389.23292 -389.23292 9.1424693e-10 7.6041833e-09 6.3341488e-09 -1.1195591e-08 -389.23292 0 792079 -389.23292 -389.23292 -1.1167543e-08 -1.3249159e-08 -1.3006922e-08 -7.2465473e-09 -389.23292 0 Loop time of 0.725474 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2214379 -389.232923458 -389.232923458 Force two-norm initial, final = 1.02502 2.79345e-11 Force max component initial, final = 0.9174 1.59747e-11 Final line search alpha, max atom move = 1 1.59747e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59502 | 0.59502 | 0.59502 | 0.0 | 82.02 Neigh | 0.046331 | 0.046331 | 0.046331 | 0.0 | 6.39 Comm | 0.022201 | 0.022201 | 0.022201 | 0.0 | 3.06 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.06112 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 103 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 : 792079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792079 -389.32427 -389.32427 -344.70205 -184.60939 -171.97263 -677.52413 -389.32427 0 792100 -389.33049 -389.33049 -187.72834 -253.92843 -310.3428 1.0862016 -389.33049 0 792200 -389.33215 -389.33215 -1.7033791 -4.7708397 -4.9986759 4.6593784 -389.33215 0 792300 -389.33219 -389.33219 0.077351732 0.17532318 0.016437952 0.040294066 -389.33219 0 792400 -389.3322 -389.3322 -0.17961146 -0.15862508 -0.077002557 -0.30320675 -389.3322 0 792500 -389.3322 -389.3322 -0.01369461 -0.01850715 -0.0049239 -0.01765278 -389.3322 0 792505 -389.3322 -389.3322 -0.00012821904 -0.0013515277 -0.00052701574 0.0014938863 -389.3322 0 Loop time of 0.511766 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324272619 -389.332195644 -389.332195644 Force two-norm initial, final = 0.899158 7.93002e-06 Force max component initial, final = 0.817075 1.93433e-06 Final line search alpha, max atom move = 1 1.93433e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39644 | 0.39644 | 0.39644 | 0.0 | 77.47 Neigh | 0.058233 | 0.058233 | 0.058233 | 0.0 | 11.38 Comm | 0.016445 | 0.016445 | 0.016445 | 0.0 | 3.21 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.09 Other | | 0.04008 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 124 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 : 792505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792505 -389.42056 -389.42056 -282.48436 -136.71495 -138.4826 -572.25555 -389.42056 0 792600 -389.42546 -389.42546 -18.042962 -31.263037 8.6498551 -31.515704 -389.42546 0 792700 -389.42549 -389.42549 -0.2632295 -0.40461564 -0.1193849 -0.26568796 -389.42549 0 792800 -389.42549 -389.42549 0.44690172 0.62399952 0.029611288 0.68709435 -389.42549 0 792900 -389.42549 -389.42549 -0.069012739 -0.027270276 -0.27960607 0.099838125 -389.42549 0 793000 -389.42549 -389.42549 5.8115328e-05 0.00029376784 5.7470616e-05 -0.00017689247 -389.42549 0 793100 -389.42549 -389.42549 1.0388179e-07 -5.7362784e-06 1.0711604e-05 -4.6636803e-06 -389.42549 0 793200 -389.42549 -389.42549 -6.4582514e-08 -3.7002544e-08 -1.5769638e-07 9.5138335e-10 -389.42549 0 793300 -389.42549 -389.42549 -2.304239e-10 -1.3076353e-09 1.3507446e-08 -1.2891083e-08 -389.42549 0 793312 -389.42549 -389.42549 -7.3271684e-10 -1.3695305e-09 4.2817792e-09 -5.1103992e-09 -389.42549 0 Loop time of 0.921944 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 = -389.42055777 -389.425491207 -389.425491207 Force two-norm initial, final = 0.750813 9.18817e-12 Force max component initial, final = 0.689672 6.16029e-12 Final line search alpha, max atom move = 1 6.16029e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76103 | 0.76103 | 0.76103 | 0.0 | 82.55 Neigh | 0.0535 | 0.0535 | 0.0535 | 0.0 | 5.80 Comm | 0.027643 | 0.027643 | 0.027643 | 0.0 | 3.00 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.10 Other | | 0.07871 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793312 -389.50132 -389.50132 -224.39801 -112.00657 -102.54186 -458.64561 -389.50132 0 793400 -389.50404 -389.50404 5.9726715 12.424685 21.713083 -16.219754 -389.50404 0 793500 -389.50409 -389.50409 1.5100878 1.4161699 1.2933282 1.8207655 -389.50409 0 793600 -389.50409 -389.50409 -0.52531357 -0.2233987 -0.78185727 -0.57068473 -389.50409 0 793700 -389.50409 -389.50409 -0.020389247 -0.028090803 -0.010343818 -0.022733119 -389.50409 0 793800 -389.50409 -389.50409 -0.0099576924 -0.0062482332 -0.016364539 -0.0072603051 -389.50409 0 793852 -389.50409 -389.50409 -0.00031270042 -0.0012146243 0.0020291197 -0.0017525966 -389.50409 0 Loop time of 0.656464 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 = -389.501320312 -389.504094914 -389.504094914 Force two-norm initial, final = 0.598544 5.32268e-06 Force max component initial, final = 0.552486 2.44335e-06 Final line search alpha, max atom move = 1 2.44335e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52563 | 0.52563 | 0.52563 | 0.0 | 80.07 Neigh | 0.055599 | 0.055599 | 0.055599 | 0.0 | 8.47 Comm | 0.019895 | 0.019895 | 0.019895 | 0.0 | 3.03 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.05463 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 114 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 : 793852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793852 -389.56119 -389.56119 -168.30812 -99.881821 -66.779257 -338.26328 -389.56119 0 793900 -389.56246 -389.56246 0.81870684 10.535288 -6.408294 -1.6708733 -389.56246 0 794000 -389.56252 -389.56252 -0.63507678 0.46609375 -0.13749039 -2.2338337 -389.56252 0 794100 -389.56252 -389.56252 -1.0982036 -1.7219562 -0.1212555 -1.451399 -389.56252 0 794200 -389.56252 -389.56252 -0.12942258 -0.13275261 -0.056647781 -0.19886734 -389.56252 0 794300 -389.56252 -389.56252 -0.0050485439 -0.074031699 0.19523822 -0.13635216 -389.56252 0 794400 -389.56252 -389.56252 -0.0075093542 0.043990463 -0.019474484 -0.047044042 -389.56252 0 794500 -389.56252 -389.56252 0.029260896 0.028325313 0.045199114 0.01425826 -389.56252 0 794600 -389.56252 -389.56252 0.0098840989 0.009483498 0.010458292 0.0097105071 -389.56252 0 794700 -389.56252 -389.56252 -0.0002105652 -0.00017012803 -0.00030826038 -0.00015330719 -389.56252 0 794712 -389.56252 -389.56252 -6.8322083e-08 -6.2057322e-07 4.7327178e-07 -5.7664806e-08 -389.56252 0 Loop time of 0.961052 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561185606 -389.562516333 -389.562516333 Force two-norm initial, final = 0.443119 8.06174e-09 Force max component initial, final = 0.407333 1.63185e-09 Final line search alpha, max atom move = 1 1.63185e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81149 | 0.81149 | 0.81149 | 0.0 | 84.44 Neigh | 0.03878 | 0.03878 | 0.03878 | 0.0 | 4.04 Comm | 0.027434 | 0.027434 | 0.027434 | 0.0 | 2.85 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.10 Other | | 0.08222 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 794712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794712 -389.59764 -389.59764 -107.71257 -78.882702 -32.458974 -211.79603 -389.59764 0 794800 -389.5981 -389.5981 1.9908257 2.1997962 0.86688837 2.9057926 -389.5981 0 794900 -389.59811 -389.59811 0.090623549 0.13693153 0.084864691 0.050074426 -389.59811 0 795000 -389.59811 -389.59811 0.013452271 -0.0061923157 0.016253668 0.030295462 -389.59811 0 795100 -389.59811 -389.59811 -0.018061283 -0.014863406 -0.029329759 -0.009990685 -389.59811 0 795200 -389.59811 -389.59811 -2.5595496e-06 -0.00031091387 0.00010368102 0.00019955421 -389.59811 0 795300 -389.59811 -389.59811 -7.8882821e-08 -1.1875325e-07 -1.17465e-07 -4.3021609e-10 -389.59811 0 795400 -389.59811 -389.59811 -7.6001504e-09 -4.7991146e-09 1.0691973e-08 -2.869331e-08 -389.59811 0 795407 -389.59811 -389.59811 7.4018425e-08 6.1531947e-08 6.352635e-08 9.6996977e-08 -389.59811 0 Loop time of 0.774776 on 1 procs for 695 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 = -389.597643436 -389.598105831 -389.598105831 Force two-norm initial, final = 0.280653 1.58307e-10 Force max component initial, final = 0.254981 1.16783e-10 Final line search alpha, max atom move = 1 1.16783e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65206 | 0.65206 | 0.65206 | 0.0 | 84.16 Neigh | 0.033735 | 0.033735 | 0.033735 | 0.0 | 4.35 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 2.90 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.06567 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 795407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795407 -389.6107 -389.6107 -44.902782 -46.328153 -1.5275993 -86.852594 -389.6107 0 795500 -389.61077 -389.61077 -0.56642002 -0.51574447 -0.043353932 -1.1401616 -389.61077 0 795600 -389.61077 -389.61077 -0.087916161 -0.27732281 -0.020856888 0.034431214 -389.61077 0 795700 -389.61077 -389.61077 -0.30593197 -0.4302878 -0.25118168 -0.23632643 -389.61077 0 795800 -389.61077 -389.61077 0.0086501206 0.0087244246 0.0081959125 0.0090300248 -389.61077 0 795825 -389.61077 -389.61077 6.4569979e-05 0.0017555578 -0.0023842181 0.00082237024 -389.61077 0 Loop time of 0.462097 on 1 procs for 418 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 = -389.610701148 -389.610765648 -389.610765648 Force two-norm initial, final = 0.120062 4.94811e-06 Force max component initial, final = 0.104546 2.86963e-06 Final line search alpha, max atom move = 1 2.86963e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40213 | 0.40213 | 0.40213 | 0.0 | 87.02 Neigh | 0.0055091 | 0.0055091 | 0.0055091 | 0.0 | 1.19 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 2.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.10 Other | | 0.04123 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19584 ave 19584 max 19584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19584 Ave neighs/atom = 168.828 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 : 795825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795825 -389.60264 -389.60264 14.777063 -9.3850244 24.003299 29.712914 -389.60264 0 795900 -389.60265 -389.60265 -1.4857635 -1.7283276 -2.3071332 -0.42182959 -389.60265 0 796000 -389.60265 -389.60265 -0.69536366 -0.1659128 -1.0429343 -0.87724392 -389.60265 0 796100 -389.60265 -389.60265 -0.54292465 -0.97377564 -0.42963753 -0.22536078 -389.60265 0 796200 -389.60265 -389.60265 0.049110445 0.05452462 0.043063406 0.049743309 -389.60265 0 796300 -389.60265 -389.60265 0.0018967119 0.0019806222 0.00203881 0.0016707036 -389.60265 0 796400 -389.60265 -389.60265 -8.0167781e-05 2.3664757e-05 -0.00019660838 -6.7559724e-05 -389.60265 0 796500 -389.60265 -389.60265 5.3506188e-09 -1.2735128e-07 -1.1439808e-07 2.5780122e-07 -389.60265 0 796600 -389.60265 -389.60265 -1.3654872e-09 1.4740882e-09 -7.6491534e-09 2.0786036e-09 -389.60265 0 796658 -389.60265 -389.60265 -1.2721182e-08 -5.9347519e-09 -2.4584993e-08 -7.6438023e-09 -389.60265 0 Loop time of 0.881718 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 = -389.602635235 -389.602652632 -389.602652632 Force two-norm initial, final = 0.0492018 3.34126e-11 Force max component initial, final = 0.035764 2.95917e-11 Final line search alpha, max atom move = 1 2.95917e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77464 | 0.77464 | 0.77464 | 0.0 | 87.86 Neigh | 0.0046124 | 0.0046124 | 0.0046124 | 0.0 | 0.52 Comm | 0.023587 | 0.023587 | 0.023587 | 0.0 | 2.68 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.0778 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796658 -389.57749 -389.57749 67.687073 26.984932 42.702916 133.37337 -389.57749 0 796700 -389.57768 -389.57768 -2.6354538 -4.9058582 -0.061626626 -2.9388766 -389.57768 0 796800 -389.57769 -389.57769 0.26231385 0.10272589 0.37902087 0.30519479 -389.57769 0 796900 -389.57769 -389.57769 0.2614959 0.60106731 0.051230146 0.13219023 -389.57769 0 797000 -389.57769 -389.57769 0.061520869 0.079782108 0.078112696 0.026667803 -389.57769 0 797100 -389.57769 -389.57769 0.000743258 0.00031154815 0.00095318947 0.00096503638 -389.57769 0 797200 -389.57769 -389.57769 3.7880284e-06 1.1720869e-05 7.2130694e-06 -7.569853e-06 -389.57769 0 797214 -389.57769 -389.57769 4.6302805e-06 1.3121664e-05 -6.1662197e-06 6.9353967e-06 -389.57769 0 Loop time of 0.595265 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577488886 -389.577690636 -389.577690636 Force two-norm initial, final = 0.176135 2.42389e-08 Force max component initial, final = 0.160538 1.57961e-08 Final line search alpha, max atom move = 1 1.57961e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50978 | 0.50978 | 0.50978 | 0.0 | 85.64 Neigh | 0.017631 | 0.017631 | 0.017631 | 0.0 | 2.96 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 2.78 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.10 Other | | 0.05059 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 797214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797214 -389.54044 -389.54044 111.02635 58.994142 53.575599 220.50931 -389.54044 0 797300 -389.54094 -389.54094 1.7213234 1.3172767 0.066864648 3.7798289 -389.54094 0 797400 -389.54095 -389.54095 -0.34157609 -0.75047065 -0.33696465 0.062707046 -389.54095 0 797500 -389.54095 -389.54095 -0.11029417 0.053404263 -0.088356353 -0.29593041 -389.54095 0 797600 -389.54095 -389.54095 0.025573018 -0.015499719 0.081787938 0.010430833 -389.54095 0 797700 -389.54095 -389.54095 -0.024998737 -0.022823463 -0.026798086 -0.025374662 -389.54095 0 797800 -389.54095 -389.54095 -4.8493329e-07 -3.8703437e-07 -5.5630297e-06 4.4952642e-06 -389.54095 0 797828 -389.54095 -389.54095 2.0331632e-07 1.1867578e-05 -8.6394041e-06 -2.6182254e-06 -389.54095 0 Loop time of 0.668605 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 = -389.540441111 -389.540948927 -389.540948927 Force two-norm initial, final = 0.288304 5.30615e-08 Force max component initial, final = 0.265446 1.42884e-08 Final line search alpha, max atom move = 1 1.42884e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56755 | 0.56755 | 0.56755 | 0.0 | 84.89 Neigh | 0.024524 | 0.024524 | 0.024524 | 0.0 | 3.67 Comm | 0.018886 | 0.018886 | 0.018886 | 0.0 | 2.82 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.05689 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 797828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797828 -389.49712 -389.49712 142.32703 83.166429 56.337063 287.47761 -389.49712 0 797900 -389.49793 -389.49793 13.186821 -6.2716605 24.316097 21.516027 -389.49793 0 798000 -389.49795 -389.49795 -0.98613102 -0.83288992 -1.7060324 -0.41947075 -389.49795 0 798100 -389.49795 -389.49795 0.041272776 0.031631873 0.054003991 0.038182464 -389.49795 0 798200 -389.49795 -389.49795 1.2066479e-05 -0.00082940486 -0.00027624372 0.001141848 -389.49795 0 798249 -389.49795 -389.49795 1.4964178e-08 1.4032514e-06 8.3238421e-08 -1.4415973e-06 -389.49795 0 Loop time of 0.462166 on 1 procs for 421 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497117539 -389.497947151 -389.497947151 Force two-norm initial, final = 0.373423 2.23173e-08 Force max component initial, final = 0.346115 6.26472e-09 Final line search alpha, max atom move = 1 6.26472e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38388 | 0.38388 | 0.38388 | 0.0 | 83.06 Neigh | 0.025902 | 0.025902 | 0.025902 | 0.0 | 5.60 Comm | 0.013615 | 0.013615 | 0.013615 | 0.0 | 2.95 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.09 Other | | 0.03828 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 798249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798249 -389.4529 -389.4529 160.78433 97.710029 53.471011 331.17195 -389.4529 0 798300 -389.4539 -389.4539 -34.601702 -56.555566 -22.976936 -24.272603 -389.4539 0 798400 -389.45396 -389.45396 1.1234076 0.56872432 0.91293634 1.8885621 -389.45396 0 798500 -389.45397 -389.45397 0.27839208 1.432119 0.28630151 -0.88324425 -389.45397 0 798600 -389.45397 -389.45397 0.41686297 0.59888112 0.32761416 0.32409363 -389.45397 0 798700 -389.45397 -389.45397 -0.001708602 -0.0010514186 0.016634809 -0.020709196 -389.45397 0 798800 -389.45397 -389.45397 -0.00060433589 0.0062910249 -0.0022038851 -0.0059001475 -389.45397 0 798900 -389.45397 -389.45397 -9.5617149e-06 0.00014101454 -0.00015683775 -1.2861934e-05 -389.45397 0 799000 -389.45397 -389.45397 -1.541747e-08 -1.7580575e-05 -9.3404798e-06 2.6874802e-05 -389.45397 0 799100 -389.45397 -389.45397 -1.4209295e-08 -2.3290007e-08 -9.5531578e-09 -9.7847201e-09 -389.45397 0 799127 -389.45397 -389.45397 1.6592868e-08 1.8472474e-08 8.5268557e-09 2.2779273e-08 -389.45397 0 Loop time of 0.972795 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452897771 -389.453965683 -389.453965683 Force two-norm initial, final = 0.427487 3.98728e-11 Force max component initial, final = 0.398805 2.74277e-11 Final line search alpha, max atom move = 1 2.74277e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82552 | 0.82552 | 0.82552 | 0.0 | 84.86 Neigh | 0.034365 | 0.034365 | 0.034365 | 0.0 | 3.53 Comm | 0.02749 | 0.02749 | 0.02749 | 0.0 | 2.83 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.10 Other | | 0.08429 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 799127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799127 -389.41234 -389.41234 166.9327 101.62961 47.761203 351.40728 -389.41234 0 799200 -389.41344 -389.41344 -22.432528 -8.142255 -35.127636 -24.027692 -389.41344 0 799300 -389.41349 -389.41349 0.12926506 0.26127285 0.088651457 0.037870858 -389.41349 0 799400 -389.41349 -389.41349 1.1597478 0.68884661 1.9714122 0.81898459 -389.41349 0 799500 -389.41349 -389.41349 -0.0041845483 -0.00014892709 -0.013815424 0.0014107061 -389.41349 0 799600 -389.41349 -389.41349 6.3181325e-06 5.1997869e-05 -0.0002285164 0.00019547293 -389.41349 0 799675 -389.41349 -389.41349 2.244764e-07 2.6960882e-07 1.2059984e-06 -8.0217805e-07 -389.41349 0 Loop time of 0.620513 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412337072 -389.413492334 -389.413492334 Force two-norm initial, final = 0.450349 1.84931e-08 Force max component initial, final = 0.423277 4.07614e-09 Final line search alpha, max atom move = 1 4.07614e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51757 | 0.51757 | 0.51757 | 0.0 | 83.41 Neigh | 0.032193 | 0.032193 | 0.032193 | 0.0 | 5.19 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 2.90 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05209 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 799675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799675 -389.37877 -389.37877 159.87599 92.312893 40.403135 346.91194 -389.37877 0 799700 -389.37957 -389.37957 67.129326 30.123389 115.66946 55.595135 -389.37957 0 799800 -389.37982 -389.37982 0.76449474 -3.031696 2.5537852 2.7713951 -389.37982 0 799900 -389.37982 -389.37982 0.704825 -0.13040381 0.41976598 1.8251128 -389.37982 0 800000 -389.37982 -389.37982 0.37293704 0.80314553 0.10967497 0.20599061 -389.37982 0 800100 -389.37982 -389.37982 -0.0035527574 -0.037022745 -0.0857969 0.11216137 -389.37982 0 800200 -389.37982 -389.37982 -7.0517957e-05 -9.5214179e-05 -8.3297539e-05 -3.3042154e-05 -389.37982 0 800300 -389.37982 -389.37982 -3.9254252e-06 -3.025199e-05 -1.6044149e-06 2.008013e-05 -389.37982 0 800400 -389.37982 -389.37982 -1.5170006e-09 5.7889512e-09 -1.6149527e-08 5.8095735e-09 -389.37982 0 800453 -389.37982 -389.37982 1.7203145e-08 2.0616354e-08 3.8728778e-09 2.7120202e-08 -389.37982 0 Loop time of 0.886348 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 = -389.378765707 -389.379821958 -389.379821958 Force two-norm initial, final = 0.439981 4.14829e-11 Force max component initial, final = 0.417974 3.26705e-11 Final line search alpha, max atom move = 1 3.26705e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74817 | 0.74817 | 0.74817 | 0.0 | 84.41 Neigh | 0.035498 | 0.035498 | 0.035498 | 0.0 | 4.00 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 2.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.10 Other | | 0.07654 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 800453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800453 -389.35407 -389.35407 141.44994 70.656618 33.474391 320.21881 -389.35407 0 800500 -389.35478 -389.35478 6.5262902 4.725623 9.0720169 5.7812307 -389.35478 0 800600 -389.35489 -389.35489 -0.55172566 -0.55447572 -0.53345325 -0.56724801 -389.35489 0 800700 -389.35489 -389.35489 0.23717831 0.64666037 0.078102742 -0.013228177 -389.35489 0 800800 -389.35489 -389.35489 0.092073037 0.078657452 -0.090333901 0.28789556 -389.35489 0 800900 -389.35489 -389.35489 -0.18365823 -0.46898672 0.12969846 -0.21168644 -389.35489 0 800952 -389.35489 -389.35489 -0.0024121585 -0.0015668694 -0.0027314146 -0.0029381915 -389.35489 0 Loop time of 0.574504 on 1 procs for 499 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354072896 -389.354886513 -389.354886513 Force two-norm initial, final = 0.400482 1.67943e-05 Force max component initial, final = 0.385915 3.75055e-06 Final line search alpha, max atom move = 1 3.75055e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48446 | 0.48446 | 0.48446 | 0.0 | 84.33 Neigh | 0.023265 | 0.023265 | 0.023265 | 0.0 | 4.05 Comm | 0.016436 | 0.016436 | 0.016436 | 0.0 | 2.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.10 Other | | 0.04965 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800952 -389.33897 -389.33897 116.70938 42.044727 29.930074 278.15333 -389.33897 0 801000 -389.33944 -389.33944 -2.1174817 -9.8616513 8.0468102 -4.5376041 -389.33944 0 801100 -389.33949 -389.33949 2.5573829 0.79420315 4.3791597 2.498786 -389.33949 0 801200 -389.3395 -389.3395 0.65645127 1.3037807 0.59697521 0.068597911 -389.3395 0 801300 -389.3395 -389.3395 0.72648742 1.0617132 0.04236667 1.0753824 -389.3395 0 801400 -389.3395 -389.3395 -0.0076960259 -0.0083831003 0.016148368 -0.030853345 -389.3395 0 801500 -389.3395 -389.3395 -0.00073939059 -0.00070889448 -0.00079666944 -0.00071260785 -389.3395 0 801600 -389.3395 -389.3395 -1.0023435e-06 -2.876586e-06 -1.1922243e-05 1.1791798e-05 -389.3395 0 801601 -389.3395 -389.3395 0.00012645474 0.00013382693 0.00011388691 0.00013165037 -389.3395 0 Loop time of 0.692039 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338966306 -389.339496039 -389.339496039 Force two-norm initial, final = 0.3429 2.6519e-07 Force max component initial, final = 0.335299 1.61355e-07 Final line search alpha, max atom move = 1 1.61355e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58902 | 0.58902 | 0.58902 | 0.0 | 85.11 Neigh | 0.022985 | 0.022985 | 0.022985 | 0.0 | 3.32 Comm | 0.019693 | 0.019693 | 0.019693 | 0.0 | 2.85 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.10 Other | | 0.05949 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 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 : 801601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801601 -389.33333 -389.33333 87.820427 9.2741287 28.985085 225.20207 -389.33333 0 801700 -389.33362 -389.33362 1.5749773 3.5649344 0.9874617 0.17253565 -389.33362 0 801800 -389.33362 -389.33362 -0.1940435 -0.21415891 -0.40570808 0.037736481 -389.33362 0 801900 -389.33362 -389.33362 -0.014137021 -0.033704654 -0.019350498 0.010644088 -389.33362 0 802000 -389.33362 -389.33362 0.24031351 0.45007416 0.16536789 0.10549848 -389.33362 0 802100 -389.33362 -389.33362 -4.4963471e-05 -0.019234755 0.0094128757 0.009686989 -389.33362 0 802200 -389.33362 -389.33362 -0.0044717663 -0.0040131405 -0.0033078246 -0.0060943337 -389.33362 0 802300 -389.33362 -389.33362 0.00033916231 0.007199307 0.0016188631 -0.0078006833 -389.33362 0 802303 -389.33362 -389.33362 -0.0026003083 -0.0024634475 -0.0024685764 -0.0028689011 -389.33362 0 Loop time of 0.790968 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33332929 -389.333621748 -389.333621748 Force two-norm initial, final = 0.275176 6.02664e-06 Force max component initial, final = 0.271523 3.45855e-06 Final line search alpha, max atom move = 1 3.45855e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67578 | 0.67578 | 0.67578 | 0.0 | 85.44 Neigh | 0.020559 | 0.020559 | 0.020559 | 0.0 | 2.60 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 2.90 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.10 Other | | 0.07072 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 802303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802303 -389.33645 -389.33645 57.014631 -24.358561 28.991971 166.41048 -389.33645 0 802400 -389.3366 -389.3366 -4.0218307 -4.7169091 -6.0580582 -1.2905248 -389.3366 0 802500 -389.3366 -389.3366 -0.92309169 -1.3888128 -0.49042263 -0.89003964 -389.3366 0 802600 -389.3366 -389.3366 -0.44274848 -0.69238101 -0.57353224 -0.062332204 -389.3366 0 802700 -389.33661 -389.33661 0.073514147 0.068405413 0.090976777 0.061160252 -389.33661 0 802800 -389.33661 -389.33661 -0.0027702368 -0.0028900077 -0.0061035767 0.00068287415 -389.33661 0 802900 -389.33661 -389.33661 -0.0014306257 -0.0054315917 -0.0029446548 0.0040843696 -389.33661 0 803000 -389.33661 -389.33661 -1.0595527e-05 -0.00052302334 6.5910708e-05 0.00042532605 -389.33661 0 803100 -389.33661 -389.33661 8.05341e-09 2.9621442e-08 5.0064977e-08 -5.5526189e-08 -389.33661 0 803146 -389.33661 -389.33661 1.076936e-08 -5.9167995e-09 1.3565892e-08 2.4658988e-08 -389.33661 0 Loop time of 0.893665 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 = -389.336448871 -389.336605807 -389.336605807 Force two-norm initial, final = 0.207651 7.68604e-11 Force max component initial, final = 0.200669 2.97321e-11 Final line search alpha, max atom move = 1 2.97321e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77032 | 0.77032 | 0.77032 | 0.0 | 86.20 Neigh | 0.018893 | 0.018893 | 0.018893 | 0.0 | 2.11 Comm | 0.025145 | 0.025145 | 0.025145 | 0.0 | 2.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.10 Other | | 0.0783 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 37 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 : 803146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803146 -389.34713 -389.34713 27.279314 -54.365524 29.010629 107.19284 -389.34713 0 803200 -389.34725 -389.34725 9.7479855 9.3398539 11.983196 7.9209062 -389.34725 0 803300 -389.34726 -389.34726 0.052674627 0.090901284 0.091308526 -0.024185927 -389.34726 0 803400 -389.34726 -389.34726 0.21080777 0.17502531 0.24964808 0.20774993 -389.34726 0 803500 -389.34726 -389.34726 -0.0044635758 -0.0043232762 -0.0052798703 -0.0037875809 -389.34726 0 803600 -389.34726 -389.34726 1.3482178e-05 1.1768877e-05 -7.246304e-07 2.9402288e-05 -389.34726 0 803700 -389.34726 -389.34726 4.9853608e-08 6.3628482e-08 -3.0423153e-08 1.1635549e-07 -389.34726 0 803800 -389.34726 -389.34726 2.514181e-09 2.1570278e-09 3.124955e-09 2.2605603e-09 -389.34726 0 803867 -389.34726 -389.34726 -7.7622915e-10 -1.1481231e-10 -2.2925424e-10 -1.9846209e-09 -389.34726 0 Loop time of 0.748985 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 = -389.347132249 -389.347258082 -389.347258082 Force two-norm initial, final = 0.153746 3.28719e-12 Force max component initial, final = 0.129272 2.39317e-12 Final line search alpha, max atom move = 1 2.39317e-12 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64997 | 0.64997 | 0.64997 | 0.0 | 86.78 Neigh | 0.010729 | 0.010729 | 0.010729 | 0.0 | 1.43 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 2.79 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.10 Other | | 0.06648 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 803867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803867 -389.36364 -389.36364 1.791125 -76.30768 29.107441 52.573613 -389.36364 0 803900 -389.36379 -389.36379 1.9161324 1.7332042 3.9211982 0.09399478 -389.36379 0 804000 -389.36379 -389.36379 0.010737234 0.0050531271 0.012990701 0.014167874 -389.36379 0 804100 -389.36379 -389.36379 0.00056180549 0.0029099759 0.0082373425 -0.0094619019 -389.36379 0 804200 -389.36379 -389.36379 9.3186026e-05 0.00023383896 4.7315288e-05 -1.5961722e-06 -389.36379 0 804300 -389.36379 -389.36379 3.8539635e-10 2.7993256e-09 -7.1268953e-09 5.4837587e-09 -389.36379 0 804400 -389.36379 -389.36379 4.5120176e-08 1.5052499e-08 6.9174231e-08 5.1133797e-08 -389.36379 0 804448 -389.36379 -389.36379 3.1418712e-09 3.8572734e-09 2.5213849e-09 3.0469553e-09 -389.36379 0 Loop time of 0.630012 on 1 procs for 581 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 = -389.363636909 -389.363793107 -389.363793107 Force two-norm initial, final = 0.125876 1.04378e-11 Force max component initial, final = 0.0920287 4.65258e-12 Final line search alpha, max atom move = 1 4.65258e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54883 | 0.54883 | 0.54883 | 0.0 | 87.11 Neigh | 0.0058486 | 0.0058486 | 0.0058486 | 0.0 | 0.93 Comm | 0.017664 | 0.017664 | 0.017664 | 0.0 | 2.80 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05689 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 804448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804448 -389.38355 -389.38355 -18.249972 -89.267393 28.5947 5.9227774 -389.38355 0 804500 -389.38374 -389.38374 0.63032205 0.050451839 0.9638678 0.8766465 -389.38374 0 804600 -389.38374 -389.38374 0.00062554884 0.0031399871 0.00057650141 -0.001839842 -389.38374 0 804700 -389.38374 -389.38374 0.0015782258 8.6402096e-05 0.0075010373 -0.0028527621 -389.38374 0 804800 -389.38374 -389.38374 0.00075350076 0.00037530327 0.0020465087 -0.00016130971 -389.38374 0 804900 -389.38374 -389.38374 1.6672242e-06 1.7911509e-06 1.8206001e-06 1.3899216e-06 -389.38374 0 804957 -389.38374 -389.38374 -3.7516092e-08 -3.1007581e-08 -3.3694546e-08 -4.7846149e-08 -389.38374 0 Loop time of 0.526639 on 1 procs for 509 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 = -389.383546037 -389.383736629 -389.383736629 Force two-norm initial, final = 0.123739 8.13861e-11 Force max component initial, final = 0.107658 5.76996e-11 Final line search alpha, max atom move = 1 5.76996e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4622 | 0.4622 | 0.4622 | 0.0 | 87.76 Neigh | 0.0023589 | 0.0023589 | 0.0023589 | 0.0 | 0.45 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 2.73 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.09 Other | | 0.04711 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 804957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804957 -389.40373 -389.40373 -31.101276 -92.538391 28.212025 -28.977461 -389.40373 0 805000 -389.40391 -389.40391 -1.4520898 0.20486098 -3.1270219 -1.4341084 -389.40391 0 805100 -389.40391 -389.40391 0.011267749 -0.21559562 0.12036542 0.12903345 -389.40391 0 805200 -389.40391 -389.40391 0.0001864177 0.0016677389 -0.00081389784 -0.00029458795 -389.40391 0 805300 -389.40391 -389.40391 6.2920835e-06 6.3384187e-06 4.6243795e-06 7.9134524e-06 -389.40391 0 805400 -389.40391 -389.40391 -1.6082006e-08 -1.3451913e-07 1.4699446e-07 -6.0721343e-08 -389.40391 0 805476 -389.40391 -389.40391 -1.3319651e-08 -1.9528721e-08 -8.3901483e-09 -1.2040084e-08 -389.40391 0 Loop time of 0.536533 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 = -389.403726731 -389.403913067 -389.403913067 Force two-norm initial, final = 0.130568 2.99382e-11 Force max component initial, final = 0.111598 2.35527e-11 Final line search alpha, max atom move = 1 2.35527e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47211 | 0.47211 | 0.47211 | 0.0 | 87.99 Neigh | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.22 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 2.73 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.04792 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805476 -389.42048 -389.42048 -32.801891 -82.809395 30.275967 -45.872245 -389.42048 0 805500 -389.42061 -389.42061 -11.36126 -11.212286 -12.690635 -10.180859 -389.42061 0 805600 -389.42061 -389.42061 0.53759618 0.67223878 0.33270491 0.60784486 -389.42061 0 805700 -389.42061 -389.42061 0.52495647 0.67683912 0.63621869 0.26181158 -389.42061 0 805800 -389.42061 -389.42061 0.23820054 0.4474278 0.012061482 0.25511235 -389.42061 0 805900 -389.42061 -389.42061 0.0020343884 -0.0043096431 0.0077863257 0.0026264826 -389.42061 0 806000 -389.42061 -389.42061 5.0481803e-05 4.4152743e-05 5.6317704e-05 5.0974963e-05 -389.42061 0 806010 -389.42061 -389.42061 0.00011920001 0.00010417023 0.00012023425 0.00013319554 -389.42061 0 Loop time of 0.578677 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420482803 -389.42061096 -389.42061096 Force two-norm initial, final = 0.125399 3.24739e-07 Force max component initial, final = 0.0998596 1.60617e-07 Final line search alpha, max atom move = 1 1.60617e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50668 | 0.50668 | 0.50668 | 0.0 | 87.56 Neigh | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.42 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 2.74 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.05303 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 806010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806010 -389.42984 -389.42984 -22.668271 -61.867036 36.702436 -42.840212 -389.42984 0 806100 -389.42988 -389.42988 0.15825266 0.0024905868 0.30703863 0.16522877 -389.42988 0 806200 -389.42988 -389.42988 0.20291834 -0.18669675 0.59779957 0.1976522 -389.42988 0 806300 -389.42988 -389.42988 0.14529846 0.16464736 0.32936024 -0.058112207 -389.42988 0 806400 -389.42988 -389.42988 -0.086337496 -0.10051302 -0.077539033 -0.080960434 -389.42988 0 806411 -389.42988 -389.42988 0.018435977 0.023519037 0.015030421 0.016758474 -389.42988 0 Loop time of 0.432598 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429836864 -389.42988256 -389.42988256 Force two-norm initial, final = 0.10277 4.05988e-05 Force max component initial, final = 0.074601 2.8361e-05 Final line search alpha, max atom move = 1 2.8361e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37574 | 0.37574 | 0.37574 | 0.0 | 86.86 Neigh | 0.0046868 | 0.0046868 | 0.0046868 | 0.0 | 1.08 Comm | 0.012103 | 0.012103 | 0.012103 | 0.0 | 2.80 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.03955 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806411 -389.42797 -389.42797 -2.5296919 -35.10136 47.750934 -20.238649 -389.42797 0 806500 -389.42798 -389.42798 -0.066224135 -0.11705331 0.024231664 -0.10585076 -389.42798 0 806600 -389.42798 -389.42798 -0.071515501 0.12639653 -0.13675777 -0.20418526 -389.42798 0 806700 -389.42798 -389.42798 -0.042806712 -0.099322021 -0.075647274 0.046549158 -389.42798 0 806800 -389.42798 -389.42798 -0.00099951762 -0.00091853433 -0.0011122561 -0.00096776245 -389.42798 0 806807 -389.42798 -389.42798 0.0054392242 0.0063779854 0.0046414584 0.0052982289 -389.42798 0 Loop time of 0.416416 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427968203 -389.427975681 -389.427975681 Force two-norm initial, final = 0.0757899 1.14781e-05 Force max component initial, final = 0.0575772 7.69085e-06 Final line search alpha, max atom move = 1 7.69085e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36661 | 0.36661 | 0.36661 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 2.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.10 Other | | 0.03782 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806807 -389.41175 -389.41175 24.902505 -9.2166219 63.1639 20.760238 -389.41175 0 806900 -389.41186 -389.41186 -0.11033236 -0.28196468 0.17045713 -0.21948954 -389.41186 0 807000 -389.41186 -389.41186 -0.043005774 -0.067527403 -0.049915929 -0.01157399 -389.41186 0 807100 -389.41186 -389.41186 -0.0024518268 -0.003079113 -0.00085859895 -0.0034177683 -389.41186 0 807200 -389.41186 -389.41186 5.0396943e-05 2.9510712e-05 0.0001073948 1.4285313e-05 -389.41186 0 807281 -389.41186 -389.41186 -2.5019078e-08 2.104762e-08 -5.904532e-08 -3.7059533e-08 -389.41186 0 Loop time of 0.491156 on 1 procs for 474 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411754839 -389.411862007 -389.411862007 Force two-norm initial, final = 0.0887569 9.48633e-11 Force max component initial, final = 0.0761615 7.11923e-11 Final line search alpha, max atom move = 1 7.11923e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43183 | 0.43183 | 0.43183 | 0.0 | 87.92 Neigh | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.25 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 2.72 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.10 Other | | 0.0442 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 807281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807281 -389.37932 -389.37932 56.627388 8.8411812 82.361457 78.679525 -389.37932 0 807300 -389.37975 -389.37975 -4.7237972 -10.078301 0.66961618 -4.7627067 -389.37975 0 807400 -389.37978 -389.37978 -0.75121204 -1.7487615 -1.2985 0.79362535 -389.37978 0 807500 -389.37978 -389.37978 -0.47065341 -0.88610659 -0.58664872 0.060795089 -389.37978 0 807600 -389.37978 -389.37978 -0.085956989 -0.066567032 -0.10234218 -0.088961756 -389.37978 0 807700 -389.37978 -389.37978 -4.2241245e-06 5.8022086e-06 -3.0172863e-05 1.1698281e-05 -389.37978 0 807800 -389.37978 -389.37978 -5.0552959e-08 -2.1566158e-06 1.2520636e-06 7.5289329e-07 -389.37978 0 807899 -389.37978 -389.37978 7.7536486e-09 9.5318019e-09 6.6372836e-09 7.0918602e-09 -389.37978 0 Loop time of 0.658579 on 1 procs for 618 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 = -389.379323514 -389.379778301 -389.379778301 Force two-norm initial, final = 0.155116 1.81912e-11 Force max component initial, final = 0.0993138 1.14958e-11 Final line search alpha, max atom move = 1 1.14958e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56509 | 0.56509 | 0.56509 | 0.0 | 85.80 Neigh | 0.015811 | 0.015811 | 0.015811 | 0.0 | 2.40 Comm | 0.018789 | 0.018789 | 0.018789 | 0.0 | 2.85 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.05808 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 807899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807899 -389.33057 -389.33057 94.051794 22.985871 104.49045 154.67906 -389.33057 0 807900 -389.33059 -389.33059 -53.78955 -96.991531 -47.160429 -17.216689 -389.33059 0 808000 -389.33175 -389.33175 3.9722438 4.4550359 4.1097434 3.3519521 -389.33175 0 808100 -389.33175 -389.33175 0.0091508861 -0.010666608 0.0076107939 0.030508472 -389.33175 0 808200 -389.33176 -389.33176 0.0071471283 0.0072984202 0.006892842 0.0072501226 -389.33176 0 808300 -389.33176 -389.33176 0.00013896735 1.1342101e-05 -0.00018269552 0.00058825546 -389.33176 0 808400 -389.33176 -389.33176 2.4756084e-08 -2.8871817e-07 3.2451157e-07 3.8474852e-08 -389.33176 0 808474 -389.33176 -389.33176 2.626109e-09 1.0541223e-08 -4.1189839e-09 1.4560881e-09 -389.33176 0 Loop time of 0.607879 on 1 procs for 575 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 = -389.330571728 -389.331755018 -389.331755018 Force two-norm initial, final = 0.251728 2.32252e-11 Force max component initial, final = 0.186536 1.27162e-11 Final line search alpha, max atom move = 1 1.27162e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52023 | 0.52023 | 0.52023 | 0.0 | 85.58 Neigh | 0.014745 | 0.014745 | 0.014745 | 0.0 | 2.43 Comm | 0.017549 | 0.017549 | 0.017549 | 0.0 | 2.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.0546 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 808474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808474 -389.26772 -389.26772 142.88061 51.606988 128.05136 248.98349 -389.26772 0 808500 -389.26998 -389.26998 15.747566 14.175186 17.447312 15.620199 -389.26998 0 808600 -389.27017 -389.27017 0.46723034 2.3258203 2.0172918 -2.9414212 -389.27017 0 808700 -389.27018 -389.27018 3.158909 2.1616315 2.3759867 4.9391088 -389.27018 0 808800 -389.27018 -389.27018 0.28626079 0.46785453 1.0458172 -0.65488936 -389.27018 0 808900 -389.27018 -389.27018 -0.0022961181 0.032413981 -0.013426903 -0.025875432 -389.27018 0 808973 -389.27018 -389.27018 0.0064065306 0.020482813 0.02447031 -0.025733532 -389.27018 0 Loop time of 0.573106 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267722686 -389.270180478 -389.270180478 Force two-norm initial, final = 0.374243 5.07112e-05 Force max component initial, final = 0.30032 3.10394e-05 Final line search alpha, max atom move = 1 3.10394e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47866 | 0.47866 | 0.47866 | 0.0 | 83.52 Neigh | 0.027378 | 0.027378 | 0.027378 | 0.0 | 4.78 Comm | 0.016848 | 0.016848 | 0.016848 | 0.0 | 2.94 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.10 Other | | 0.04956 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 808973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808973 -389.19587 -389.19587 201.26145 98.733827 150.41542 354.63511 -389.19587 0 809000 -389.1999 -389.1999 -79.39737 -25.126179 -86.572298 -126.49363 -389.1999 0 809100 -389.20025 -389.20025 3.9197827 2.7855526 6.2196645 2.7541309 -389.20025 0 809200 -389.20025 -389.20025 0.10186531 -0.040775258 0.0077997714 0.33857141 -389.20025 0 809300 -389.20026 -389.20026 -0.043867167 -0.47981796 0.26613857 0.082077884 -389.20026 0 809400 -389.20026 -389.20026 0.00014002888 -0.0037810609 0.0043471723 -0.00014602471 -389.20026 0 809500 -389.20026 -389.20026 7.0245704e-05 5.7891668e-05 8.1986163e-05 7.0859282e-05 -389.20026 0 809600 -389.20026 -389.20026 3.9290627e-09 1.0152234e-07 -3.7375918e-09 -8.5997559e-08 -389.20026 0 809700 -389.20026 -389.20026 1.6300109e-09 -3.333006e-08 2.5084039e-08 1.3136054e-08 -389.20026 0 Loop time of 0.803458 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195869028 -389.20025568 -389.20025568 Force two-norm initial, final = 0.514932 5.32104e-11 Force max component initial, final = 0.427884 4.02397e-11 Final line search alpha, max atom move = 1 4.02397e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66291 | 0.66291 | 0.66291 | 0.0 | 82.51 Neigh | 0.048024 | 0.048024 | 0.048024 | 0.0 | 5.98 Comm | 0.023846 | 0.023846 | 0.023846 | 0.0 | 2.97 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.06773 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 809700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809700 -389.12299 -389.12299 262.82417 159.78298 167.86784 460.8217 -389.12299 0 809800 -389.12977 -389.12977 -10.907244 -16.163142 -4.0673678 -12.491224 -389.12977 0 809900 -389.12987 -389.12987 -0.59450158 -0.16350976 -0.34655381 -1.2734412 -389.12987 0 810000 -389.12987 -389.12987 0.40501705 -0.01637519 0.65605594 0.57537039 -389.12987 0 810100 -389.12987 -389.12987 -0.21810251 0.21897713 -0.38106911 -0.49221554 -389.12987 0 810200 -389.12987 -389.12987 0.079894654 0.03110365 0.053327103 0.15525321 -389.12987 0 810300 -389.12987 -389.12987 -0.70095323 -0.71176186 -0.36318318 -1.0279147 -389.12987 0 810400 -389.12987 -389.12987 0.00087994225 0.012124241 -0.0016535507 -0.0078308634 -389.12987 0 810412 -389.12987 -389.12987 4.6393844e-05 5.2125374e-05 7.1075634e-05 1.5980523e-05 -389.12987 0 Loop time of 0.802877 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122988904 -389.12987092 -389.12987092 Force two-norm initial, final = 0.660049 1.39012e-06 Force max component initial, final = 0.556253 3.00182e-07 Final line search alpha, max atom move = 1 3.00182e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65884 | 0.65884 | 0.65884 | 0.0 | 82.06 Neigh | 0.051553 | 0.051553 | 0.051553 | 0.0 | 6.42 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 2.99 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.09 Other | | 0.06757 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 810412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810412 -389.05894 -389.05894 319.34527 228.33448 176.40215 553.29917 -389.05894 0 810500 -389.06822 -389.06822 14.760726 24.324791 9.3939694 10.563417 -389.06822 0 810600 -389.06839 -389.06839 -8.2007168 -21.49503 -3.1574414 0.050320562 -389.06839 0 810700 -389.0684 -389.0684 -3.0516813 -3.791077 -3.45317 -1.9107967 -389.0684 0 810800 -389.0684 -389.0684 2.1004842 2.0758744 2.1777411 2.0478372 -389.0684 0 810900 -389.06841 -389.06841 0.27793772 0.39312649 0.80306641 -0.36237975 -389.06841 0 811000 -389.06841 -389.06841 0.003288044 -0.0082162115 0.0020193326 0.016061011 -389.06841 0 811100 -389.06841 -389.06841 0.01946691 0.015713962 0.022948589 0.019738179 -389.06841 0 811200 -389.06841 -389.06841 1.6012504e-05 -6.8400976e-06 4.7408007e-05 7.4696023e-06 -389.06841 0 811300 -389.06841 -389.06841 2.0435304e-08 -1.7696775e-07 4.9917984e-09 2.3328186e-07 -389.06841 0 811400 -389.06841 -389.06841 9.9847873e-10 9.2755485e-10 2.0565143e-09 1.1366995e-11 -389.06841 0 811421 -389.06841 -389.06841 5.4865045e-09 9.2387581e-09 5.5968533e-09 1.6239021e-09 -389.06841 0 Loop time of 1.0903 on 1 procs for 1009 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058943984 -389.068405129 -389.068405129 Force two-norm initial, final = 0.790931 1.32348e-11 Force max component initial, final = 0.6683 1.11689e-11 Final line search alpha, max atom move = 1 1.11689e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91858 | 0.91858 | 0.91858 | 0.0 | 84.25 Neigh | 0.045313 | 0.045313 | 0.045313 | 0.0 | 4.16 Comm | 0.031373 | 0.031373 | 0.031373 | 0.0 | 2.88 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.10 Other | | 0.09375 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 811421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811421 -389.01302 -389.01302 360.19734 293.35017 172.49292 614.74892 -389.01302 0 811500 -389.02386 -389.02386 7.6545285 -2.3969875 17.660452 7.700121 -389.02386 0 811600 -389.02412 -389.02412 -6.2719112 -21.009359 -6.9658086 9.1594345 -389.02412 0 811700 -389.02413 -389.02413 0.56929189 0.45563494 0.095577279 1.1566635 -389.02413 0 811800 -389.02413 -389.02413 -0.1575118 -0.23567151 -0.060102338 -0.17676155 -389.02413 0 811900 -389.02413 -389.02413 -0.17633198 -0.14363305 -0.18608125 -0.19928164 -389.02413 0 812000 -389.02413 -389.02413 6.7926143e-05 3.5590384e-05 7.4841624e-05 9.3346423e-05 -389.02413 0 812100 -389.02413 -389.02413 -6.2821403e-06 -3.2024768e-06 8.754111e-06 -2.4398055e-05 -389.02413 0 812200 -389.02413 -389.02413 -7.4111428e-09 -4.5694581e-09 1.1203525e-08 -2.8867495e-08 -389.02413 0 812211 -389.02413 -389.02413 -2.3516208e-09 -4.241325e-09 3.9999834e-08 -4.2813371e-08 -389.02413 0 Loop time of 0.882626 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013017533 -389.024128252 -389.024128252 Force two-norm initial, final = 0.883687 7.32011e-11 Force max component initial, final = 0.743114 5.1754e-11 Final line search alpha, max atom move = 1 5.1754e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73914 | 0.73914 | 0.73914 | 0.0 | 83.74 Neigh | 0.039714 | 0.039714 | 0.039714 | 0.0 | 4.50 Comm | 0.025618 | 0.025618 | 0.025618 | 0.0 | 2.90 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.07717 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 812211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812211 -389.01975 -389.01975 71.452304 21.675153 65.445414 127.23635 -389.01975 0 812300 -389.02006 -389.02006 2.1843951 1.3681491 1.1658838 4.0191524 -389.02006 0 812400 -389.02006 -389.02006 0.7004729 1.2541232 0.54541718 0.30187832 -389.02006 0 812500 -389.02006 -389.02006 0.39069627 0.99459513 -0.023858684 0.20135236 -389.02006 0 812600 -389.02006 -389.02006 -0.011833528 -0.026290124 0.0095563268 -0.018766787 -389.02006 0 812651 -389.02006 -389.02006 0.0040985842 0.0029330988 0.0023246295 0.0070380245 -389.02006 0 Loop time of 0.473307 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019748496 -389.020063746 -389.020063746 Force two-norm initial, final = 0.178534 3.32913e-05 Force max component initial, final = 0.153946 8.51537e-06 Final line search alpha, max atom move = 1 8.51537e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39977 | 0.39977 | 0.39977 | 0.0 | 84.46 Neigh | 0.018634 | 0.018634 | 0.018634 | 0.0 | 3.94 Comm | 0.014178 | 0.014178 | 0.014178 | 0.0 | 3.00 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.09 Other | | 0.04018 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 812651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812651 -388.98908 -388.98908 382.77377 345.95186 162.6581 639.71134 -388.98908 0 812700 -388.9995 -388.9995 -15.939864 -34.797114 2.825234 -15.847712 -388.9995 0 812800 -389 -389 0.37721414 1.9124859 -2.0242499 1.2434064 -389 0 812900 -389 -389 0.38785539 0.71917582 -0.81732791 1.2617183 -389 0 813000 -389.00001 -389.00001 0.48544515 0.90960006 0.23468887 0.31204651 -389.00001 0 813100 -389.00001 -389.00001 0.010776837 0.071338231 -0.038225553 -0.00078216695 -389.00001 0 813200 -389.00001 -389.00001 0.48631748 0.47804764 0.48767656 0.49322822 -389.00001 0 813240 -389.00001 -389.00001 -0.046663964 -0.10077525 0.028042361 -0.067259 -389.00001 0 Loop time of 0.688848 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 = -388.98907664 -389.000006154 -389.000006154 Force two-norm initial, final = 0.93079 0.000155551 Force max component initial, final = 0.774129 0.000122046 Final line search alpha, max atom move = 1 0.000122046 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56483 | 0.56483 | 0.56483 | 0.0 | 82.00 Neigh | 0.044357 | 0.044357 | 0.044357 | 0.0 | 6.44 Comm | 0.02052 | 0.02052 | 0.02052 | 0.0 | 2.98 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.05835 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 813240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813240 -388.99046 -388.99046 362.13438 357.91165 133.3038 595.18768 -388.99046 0 813300 -388.99839 -388.99839 12.537875 11.85081 22.11526 3.6475545 -388.99839 0 813400 -388.99877 -388.99877 1.0030444 8.7392104 -1.3206643 -4.4094129 -388.99877 0 813500 -388.99885 -388.99885 6.6986829 2.3094368 14.310396 3.4762158 -388.99885 0 813600 -388.99886 -388.99886 0.15323096 -2.0570913 2.3217182 0.19506606 -388.99886 0 813700 -388.99886 -388.99886 0.025785323 0.029910376 0.017838726 0.029606867 -388.99886 0 813800 -388.99886 -388.99886 0.00041831045 -0.0051325065 0.0032807807 0.0031066571 -388.99886 0 813900 -388.99886 -388.99886 0.00032728344 0.00019449138 0.00041608209 0.00037127686 -388.99886 0 814000 -388.99886 -388.99886 3.8288745e-06 1.0849367e-06 1.9611779e-06 8.4405088e-06 -388.99886 0 814100 -388.99886 -388.99886 1.600131e-09 2.0598182e-08 1.1774257e-09 -1.6975215e-08 -388.99886 0 814166 -388.99886 -388.99886 2.7978751e-09 2.452498e-09 1.0324088e-08 -4.3829605e-09 -388.99886 0 Loop time of 1.04959 on 1 procs for 926 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990457364 -388.99886088 -388.99886088 Force two-norm initial, final = 0.87908 2.1101e-11 Force max component initial, final = 0.720917 1.25174e-11 Final line search alpha, max atom move = 1 1.25174e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85556 | 0.85556 | 0.85556 | 0.0 | 81.51 Neigh | 0.073982 | 0.073982 | 0.073982 | 0.0 | 7.05 Comm | 0.031811 | 0.031811 | 0.031811 | 0.0 | 3.03 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.09 Other | | 0.08707 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 814166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814166 -389.00479 -389.00479 315.16232 335.74601 99.734307 510.00665 -389.00479 0 814200 -389.00939 -389.00939 -16.124102 -51.894643 32.884483 -29.362147 -389.00939 0 814300 -389.01017 -389.01017 -0.89086269 -4.1376827 -0.93906255 2.4041572 -389.01017 0 814400 -389.01018 -389.01018 1.530978 0.46090163 1.7708742 2.3611582 -389.01018 0 814500 -389.01018 -389.01018 -0.086420261 0.65989772 0.044130359 -0.96328886 -389.01018 0 814600 -389.01018 -389.01018 -0.35876355 -0.68831709 0.19207069 -0.58004424 -389.01018 0 814700 -389.01018 -389.01018 -0.091104948 -0.068169076 -0.24888231 0.043736541 -389.01018 0 814800 -389.01018 -389.01018 -0.044916678 -0.026578711 -0.052008887 -0.056162435 -389.01018 0 814900 -389.01018 -389.01018 0.00036997754 0.00065194715 0.0022501412 -0.0017921558 -389.01018 0 815000 -389.01018 -389.01018 1.505549e-06 5.9180234e-06 6.6073436e-06 -8.0087201e-06 -389.01018 0 815100 -389.01018 -389.01018 -2.3349683e-09 1.9710725e-08 -1.1406639e-08 -1.530899e-08 -389.01018 0 815200 -389.01018 -389.01018 1.0271406e-08 4.9309237e-09 2.7663039e-09 2.3116991e-08 -389.01018 0 815300 -389.01018 -389.01018 1.2364576e-08 1.820904e-08 4.6232775e-09 1.4261409e-08 -389.01018 0 815336 -389.01018 -389.01018 2.5795374e-09 2.4327455e-09 6.9431817e-09 -1.637315e-09 -389.01018 0 Loop time of 1.30402 on 1 procs for 1170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004789766 -389.010179322 -389.010179322 Force two-norm initial, final = 0.766377 1.18434e-11 Force max component initial, final = 0.618239 8.42371e-12 Final line search alpha, max atom move = 1 8.42371e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1094 | 1.1094 | 1.1094 | 0.0 | 85.07 Neigh | 0.039895 | 0.039895 | 0.039895 | 0.0 | 3.06 Comm | 0.037479 | 0.037479 | 0.037479 | 0.0 | 2.87 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.10 Other | | 0.1157 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 815336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815336 -389.02402 -389.02402 252.05179 286.93329 67.207864 402.01422 -389.02402 0 815400 -389.02688 -389.02688 -26.297501 -21.732631 -48.580508 -8.5793642 -389.02688 0 815500 -389.02697 -389.02697 -0.15427075 0.58112964 -1.4151342 0.3711923 -389.02697 0 815600 -389.02698 -389.02698 0.13799302 0.013257892 -0.043389774 0.44411096 -389.02698 0 815700 -389.02698 -389.02698 0.026253147 -0.15875484 0.04850599 0.18900829 -389.02698 0 815800 -389.02698 -389.02698 0.0047573437 0.0049148228 0.00474004 0.0046171684 -389.02698 0 815900 -389.02698 -389.02698 -1.2804538e-06 -3.6657157e-05 3.6764917e-05 -3.9491213e-06 -389.02698 0 815985 -389.02698 -389.02698 1.1189683e-06 1.3221674e-06 6.2234609e-07 1.4123915e-06 -389.02698 0 Loop time of 0.729833 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024021892 -389.026976002 -389.026976002 Force two-norm initial, final = 0.615938 2.47495e-09 Force max component initial, final = 0.487636 1.71324e-09 Final line search alpha, max atom move = 1 1.71324e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60722 | 0.60722 | 0.60722 | 0.0 | 83.20 Neigh | 0.038193 | 0.038193 | 0.038193 | 0.0 | 5.23 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 2.95 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.10 Other | | 0.06207 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 815985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815985 -389.04207 -389.04207 180.26087 219.58646 37.624045 283.57209 -389.04207 0 816000 -389.04311 -389.04311 -24.621818 31.979543 34.549019 -140.39402 -389.04311 0 816100 -389.0434 -389.0434 -2.4016028 -2.9952208 -2.4503532 -1.7592344 -389.0434 0 816200 -389.04341 -389.04341 -1.3677735 -0.937046 -1.486815 -1.6794596 -389.04341 0 816300 -389.04341 -389.04341 -0.78188393 -1.0962131 -0.24132455 -1.0081141 -389.04341 0 816400 -389.04341 -389.04341 0.67808332 0.37819538 0.61077608 1.0452785 -389.04341 0 816500 -389.04341 -389.04341 0.082702411 0.12684529 0.0079908354 0.11327111 -389.04341 0 816600 -389.04341 -389.04341 0.00087043769 0.0017753271 0.0046942532 -0.0038582672 -389.04341 0 816700 -389.04341 -389.04341 7.7699892e-05 -2.6411609e-05 7.3665174e-05 0.00018584611 -389.04341 0 816782 -389.04341 -389.04341 3.0280681e-08 2.6508318e-08 1.494626e-08 4.9387464e-08 -389.04341 0 Loop time of 0.866477 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042070427 -389.043414455 -389.043414455 Force two-norm initial, final = 0.444926 8.85185e-11 Force max component initial, final = 0.344125 5.99347e-11 Final line search alpha, max atom move = 1 5.99347e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73219 | 0.73219 | 0.73219 | 0.0 | 84.50 Neigh | 0.032131 | 0.032131 | 0.032131 | 0.0 | 3.71 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 2.96 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.10 Other | | 0.07549 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 816782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816782 -389.05485 -389.05485 107.7204 144.20818 11.81853 167.13448 -389.05485 0 816800 -389.05522 -389.05522 2.0091618 4.2851279 11.938811 -10.196453 -389.05522 0 816900 -389.0553 -389.0553 1.0108011 -6.515093 -0.432337 9.9798334 -389.0553 0 817000 -389.0553 -389.0553 -0.41459579 -0.37373438 -0.36697447 -0.50307852 -389.0553 0 817100 -389.0553 -389.0553 0.41846657 0.46197768 0.40551541 0.38790661 -389.0553 0 817200 -389.0553 -389.0553 0.032319431 0.021494994 0.041341682 0.034121617 -389.0553 0 817300 -389.0553 -389.0553 0.00044269344 0.00060752244 0.0004558589 0.00026469897 -389.0553 0 817400 -389.0553 -389.0553 5.2505123e-08 -1.1397411e-06 5.2356436e-06 -3.9383871e-06 -389.0553 0 817500 -389.0553 -389.0553 4.3780081e-08 -1.9849828e-09 4.8104928e-08 8.5220297e-08 -389.0553 0 817600 -389.0553 -389.0553 1.2960919e-08 1.5717228e-08 5.2830934e-09 1.7882437e-08 -389.0553 0 817668 -389.0553 -389.0553 -2.0364459e-09 -2.7240844e-09 -2.07357e-09 -1.3116833e-09 -389.0553 0 Loop time of 0.948601 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 = -389.054853623 -389.055301473 -389.055301473 Force two-norm initial, final = 0.272396 4.93336e-12 Force max component initial, final = 0.202885 3.30695e-12 Final line search alpha, max atom move = 1 3.30695e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80946 | 0.80946 | 0.80946 | 0.0 | 85.33 Neigh | 0.028527 | 0.028527 | 0.028527 | 0.0 | 3.01 Comm | 0.026959 | 0.026959 | 0.026959 | 0.0 | 2.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.10 Other | | 0.08254 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 817668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817668 -389.06005 -389.06005 38.755596 67.885491 -10.849141 59.230439 -389.06005 0 817700 -389.0601 -389.0601 -4.1476065 -3.2075087 -6.6601322 -2.5751787 -389.0601 0 817800 -389.0601 -389.0601 -0.0645534 1.1346927 -0.62892223 -0.69943064 -389.0601 0 817900 -389.06011 -389.06011 -0.10133376 -0.11921312 -0.069536527 -0.11525165 -389.06011 0 817929 -389.06011 -389.06011 0.079108859 0.082797358 0.088646344 0.065882876 -389.06011 0 Loop time of 0.299315 on 1 procs for 261 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 = -389.060048221 -389.060105449 -389.060105449 Force two-norm initial, final = 0.111399 0.000200572 Force max component initial, final = 0.0824204 0.000107639 Final line search alpha, max atom move = 1 0.000107639 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24506 | 0.24506 | 0.24506 | 0.0 | 81.87 Neigh | 0.019546 | 0.019546 | 0.019546 | 0.0 | 6.53 Comm | 0.0089729 | 0.0089729 | 0.0089729 | 0.0 | 3.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.09 Other | | 0.02541 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 817929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817929 -389.05678 -389.05678 -27.830404 -8.2985607 -31.983328 -43.209322 -389.05678 0 818000 -389.0568 -389.0568 0.09161964 -0.14950874 0.242825 0.18154265 -389.0568 0 818100 -389.05681 -389.05681 0.11253564 0.092191025 0.064080638 0.18133527 -389.05681 0 818200 -389.05681 -389.05681 0.15066881 0.15456736 0.21285291 0.084586161 -389.05681 0 818300 -389.05681 -389.05681 -0.066707794 -0.04703426 -0.090885966 -0.062203155 -389.05681 0 818400 -389.05681 -389.05681 -5.8482325e-06 -2.5878137e-05 1.8910836e-05 -1.0577397e-05 -389.05681 0 818500 -389.05681 -389.05681 -6.154819e-09 -2.6642652e-08 6.4011293e-08 -5.5833098e-08 -389.05681 0 818600 -389.05681 -389.05681 4.2725394e-09 -4.099382e-09 -1.8409399e-08 3.53264e-08 -389.05681 0 818604 -389.05681 -389.05681 9.2899451e-09 1.004554e-08 5.5496978e-09 1.2274598e-08 -389.05681 0 Loop time of 0.701836 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 = -389.056775446 -389.056805142 -389.056805142 Force two-norm initial, final = 0.0671406 2.1386e-11 Force max component initial, final = 0.052464 1.49035e-11 Final line search alpha, max atom move = 1 1.49035e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61426 | 0.61426 | 0.61426 | 0.0 | 87.52 Neigh | 0.0057292 | 0.0057292 | 0.0057292 | 0.0 | 0.82 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 2.74 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.06176 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818604 -389.04547 -389.04547 -94.261911 -84.436715 -53.582855 -144.76616 -389.04547 0 818700 -389.04581 -389.04581 -3.7231066 -6.7865031 -3.8376695 -0.54514733 -389.04581 0 818800 -389.04581 -389.04581 -0.45724986 -0.28164124 -0.60417098 -0.48593737 -389.04581 0 818900 -389.04581 -389.04581 -0.58654652 -0.031501744 -0.28189272 -1.4462451 -389.04581 0 819000 -389.04581 -389.04581 -0.30838278 0.78849766 -2.0511285 0.3374825 -389.04581 0 819100 -389.04581 -389.04581 -0.15416692 -0.12666486 -0.15582221 -0.18001369 -389.04581 0 819200 -389.04581 -389.04581 -0.0063115956 -0.0073138761 0.061670466 -0.073291376 -389.04581 0 819300 -389.04581 -389.04581 -0.015251058 0.00068152746 0.0016260883 -0.04806079 -389.04581 0 819400 -389.04581 -389.04581 -2.4403404e-05 7.6974801e-05 -0.00043480728 0.00028462227 -389.04581 0 819500 -389.04581 -389.04581 -9.2797328e-06 -9.0068501e-06 -9.6649343e-06 -9.1674139e-06 -389.04581 0 819600 -389.04581 -389.04581 -3.5980168e-09 -1.706928e-08 7.2010353e-09 -9.2580569e-10 -389.04581 0 819617 -389.04581 -389.04581 2.839709e-09 3.9327539e-08 -1.0498712e-08 -2.03097e-08 -389.04581 0 Loop time of 1.06893 on 1 procs for 1013 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 = -389.045470279 -389.045811889 -389.045811889 Force two-norm initial, final = 0.21739 8.46222e-11 Force max component initial, final = 0.175765 4.77428e-11 Final line search alpha, max atom move = 1 4.77428e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92486 | 0.92486 | 0.92486 | 0.0 | 86.52 Neigh | 0.020163 | 0.020163 | 0.020163 | 0.0 | 1.89 Comm | 0.029361 | 0.029361 | 0.029361 | 0.0 | 2.75 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.10 Other | | 0.09327 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 819617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819617 -389.02796 -389.02796 -162.29084 -160.1143 -77.101452 -249.65678 -389.02796 0 819700 -389.02903 -389.02903 -13.937452 -2.9248745 -30.879409 -8.0080736 -389.02903 0 819800 -389.02905 -389.02905 0.035041598 -0.017518628 0.10602849 0.016614936 -389.02905 0 819900 -389.02905 -389.02905 0.0010791021 0.00095562357 9.1571947e-05 0.0021901106 -389.02905 0 820000 -389.02905 -389.02905 0.00084388819 0.0011031659 0.00062723748 0.00080126119 -389.02905 0 820100 -389.02905 -389.02905 4.1648199e-11 -1.4680094e-08 -1.6016762e-09 1.6406715e-08 -389.02905 0 820200 -389.02905 -389.02905 -2.1460413e-09 -1.7923348e-09 -6.4730864e-10 -3.9984804e-09 -389.02905 0 820239 -389.02905 -389.02905 9.6010247e-10 1.6199737e-09 1.7450526e-09 -4.8471889e-10 -389.02905 0 Loop time of 0.707018 on 1 procs for 622 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 = -389.027961457 -389.02904872 -389.02904872 Force two-norm initial, final = 0.378469 3.28746e-12 Force max component initial, final = 0.303069 2.11768e-12 Final line search alpha, max atom move = 1 2.11768e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59948 | 0.59948 | 0.59948 | 0.0 | 84.79 Neigh | 0.024308 | 0.024308 | 0.024308 | 0.0 | 3.44 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 2.84 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.10 Other | | 0.06231 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 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 : 820239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820239 -389.00771 -389.00771 -232.10929 -232.9494 -103.3796 -359.99889 -389.00771 0 820300 -389.01007 -389.01007 -10.309053 -13.881863 21.779706 -38.825003 -389.01007 0 820400 -389.01019 -389.01019 0.62340469 -0.93004909 2.4504888 0.34977441 -389.01019 0 820500 -389.0102 -389.0102 1.39122 1.0289121 1.8401857 1.3045623 -389.0102 0 820600 -389.0102 -389.0102 2.7573228 1.026276 4.741934 2.5037586 -389.0102 0 820700 -389.0102 -389.0102 0.054974532 0.068540338 0.21067055 -0.1142873 -389.0102 0 820800 -389.0102 -389.0102 0.23374181 0.23336449 0.30026122 0.16759972 -389.0102 0 820900 -389.0102 -389.0102 0.13251839 0.12832598 0.13672353 0.13250567 -389.0102 0 821000 -389.0102 -389.0102 0.021852497 0.022422815 0.021148214 0.021986461 -389.0102 0 821100 -389.0102 -389.0102 -0.00019619593 -0.00042009019 -0.0023631345 0.0021946369 -389.0102 0 821200 -389.0102 -389.0102 -2.271444e-06 -2.0123476e-06 -4.9924923e-06 1.9050793e-07 -389.0102 0 821300 -389.0102 -389.0102 2.9337829e-08 -5.8437148e-08 1.1599785e-07 3.0452783e-08 -389.0102 0 821333 -389.0102 -389.0102 -8.6508892e-08 -4.1285485e-08 -8.6028841e-08 -1.3221235e-07 -389.0102 0 Loop time of 1.21843 on 1 procs for 1094 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007711407 -389.010197571 -389.010197571 Force two-norm initial, final = 0.544785 2.41335e-10 Force max component initial, final = 0.436894 1.60449e-10 Final line search alpha, max atom move = 1 1.60449e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 84.61 Neigh | 0.044203 | 0.044203 | 0.044203 | 0.0 | 3.63 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 2.90 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.09 Other | | 0.1066 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 821333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821333 -388.99025 -388.99025 -302.52806 -298.02118 -132.55909 -477.0039 -388.99025 0 821400 -388.99489 -388.99489 17.327895 21.506729 30.000303 0.47665425 -388.99489 0 821500 -388.99506 -388.99506 4.9662312 7.8298295 -1.5550003 8.6238644 -388.99506 0 821600 -388.9951 -388.9951 5.7828465 3.1783918 12.812452 1.3576953 -388.9951 0 821700 -388.99513 -388.99513 -0.64972239 -6.2994907 3.1954784 1.1548451 -388.99513 0 821800 -388.99514 -388.99514 -1.1937856 -1.821418 0.50207758 -2.2620164 -388.99514 0 821900 -388.99514 -388.99514 -0.81870305 -0.018677819 -0.83374351 -1.6036878 -388.99514 0 822000 -388.99514 -388.99514 -1.0061716 -0.48180621 -2.0830201 -0.45368861 -388.99514 0 822100 -388.99514 -388.99514 -0.0021115162 -0.026999021 0.026076453 -0.0054119806 -388.99514 0 822200 -388.99514 -388.99514 -3.7997664e-05 -5.5726603e-05 -2.8762529e-06 -5.5390136e-05 -388.99514 0 822300 -388.99514 -388.99514 -2.6404048e-06 -3.8522886e-06 -1.9890816e-06 -2.0798442e-06 -388.99514 0 822301 -388.99514 -388.99514 -2.2121998e-07 2.6523325e-08 5.5838386e-07 -1.2485671e-06 -388.99514 0 Loop time of 1.17726 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990252675 -388.995143979 -388.995143979 Force two-norm initial, final = 0.714072 2.54023e-09 Force max component initial, final = 0.578634 1.51456e-09 Final line search alpha, max atom move = 1 1.51456e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93408 | 0.93408 | 0.93408 | 0.0 | 79.34 Neigh | 0.10953 | 0.10953 | 0.10953 | 0.0 | 9.30 Comm | 0.036573 | 0.036573 | 0.036573 | 0.0 | 3.11 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.09 Other | | 0.09583 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 218 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 : 822301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822301 -388.98373 -388.98373 -369.90708 -348.62636 -163.66437 -597.43053 -388.98373 0 822400 -388.99223 -388.99223 -41.330492 -12.384891 -81.597054 -30.00953 -388.99223 0 822500 -388.9923 -388.9923 -0.28510422 -0.44355479 -0.31791739 -0.093840473 -388.9923 0 822600 -388.9923 -388.9923 -0.41709879 0.5264765 -1.2888791 -0.48889382 -388.9923 0 822700 -388.9923 -388.9923 0.013978356 0.022550358 -0.001623261 0.021007972 -388.9923 0 822800 -388.9923 -388.9923 0.00011923304 0.00077324594 0.00025740788 -0.00067295471 -388.9923 0 822900 -388.9923 -388.9923 1.4038587e-06 7.5770756e-06 1.9502411e-07 -3.5605235e-06 -388.9923 0 823000 -388.9923 -388.9923 1.2230886e-07 1.821287e-07 1.4638579e-07 3.8412104e-08 -388.9923 0 823100 -388.9923 -388.9923 2.4982478e-08 2.6734183e-08 4.8478779e-08 -2.6552892e-10 -388.9923 0 823123 -388.9923 -388.9923 -5.5317648e-09 -4.7319763e-10 2.3691785e-10 -1.6359014e-08 -388.9923 0 Loop time of 0.916659 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 = -388.983730236 -388.992300502 -388.992300502 Force two-norm initial, final = 0.879177 3.01088e-11 Force max component initial, final = 0.724246 1.98315e-11 Final line search alpha, max atom move = 1 1.98315e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76178 | 0.76178 | 0.76178 | 0.0 | 83.10 Neigh | 0.049647 | 0.049647 | 0.049647 | 0.0 | 5.42 Comm | 0.026988 | 0.026988 | 0.026988 | 0.0 | 2.94 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.10 Other | | 0.07719 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823123 -388.99859 -388.99859 -426.09451 -374.61263 -193.50644 -710.16445 -388.99859 0 823200 -389.01097 -389.01097 -14.297444 -9.8589391 -11.513044 -21.520347 -389.01097 0 823300 -389.01153 -389.01153 0.92167426 0.79525786 1.1090435 0.86072142 -389.01153 0 823400 -389.01154 -389.01154 -0.22615912 -0.17689585 -0.25276855 -0.24881295 -389.01154 0 823500 -389.01154 -389.01154 -0.025668463 0.09665185 -0.12798385 -0.045673385 -389.01154 0 823600 -389.01154 -389.01154 -0.00072432352 -0.0032113623 -0.00033003257 0.0013684243 -389.01154 0 823700 -389.01154 -389.01154 -8.691045e-05 2.4681538e-05 -0.00036813803 8.2725145e-05 -389.01154 0 823800 -389.01154 -389.01154 -7.6628939e-06 -1.1398051e-05 -6.8741857e-06 -4.7164452e-06 -389.01154 0 823900 -389.01154 -389.01154 -1.4357599e-08 -2.6650895e-08 -7.3684709e-09 -9.053431e-09 -389.01154 0 824000 -389.01154 -389.01154 -1.915705e-09 -4.2317018e-09 -3.1900405e-09 1.6746272e-09 -389.01154 0 824015 -389.01154 -389.01154 -1.4294727e-09 -2.2379665e-09 -5.997763e-09 3.9473115e-09 -389.01154 0 Loop time of 1.03246 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998587045 -389.011538875 -389.011538875 Force two-norm initial, final = 1.02291 9.50596e-12 Force max component initial, final = 0.860134 7.25548e-12 Final line search alpha, max atom move = 1 7.25548e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85359 | 0.85359 | 0.85359 | 0.0 | 82.68 Neigh | 0.059606 | 0.059606 | 0.059606 | 0.0 | 5.77 Comm | 0.03025 | 0.03025 | 0.03025 | 0.0 | 2.93 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.09 Other | | 0.08788 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 110 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 : 824015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824015 -389.04418 -389.04418 -457.84794 -365.75537 -215.53398 -792.25447 -389.04418 0 824100 -389.05952 -389.05952 -8.5797825 -42.368995 48.97103 -32.341382 -389.05952 0 824200 -389.06004 -389.06004 -10.501607 -9.4654253 -11.307792 -10.731603 -389.06004 0 824300 -389.06005 -389.06005 1.2188708 1.9103679 0.68109199 1.0651524 -389.06005 0 824400 -389.06005 -389.06005 0.015813322 0.031172289 0.13325876 -0.11699109 -389.06005 0 824500 -389.06005 -389.06005 1.1206909e-06 -6.7258273e-05 -2.4770976e-05 9.5391322e-05 -389.06005 0 824600 -389.06005 -389.06005 -1.7218626e-05 -3.2835407e-06 -2.6728398e-05 -2.1643939e-05 -389.06005 0 824700 -389.06005 -389.06005 1.1409221e-08 1.3276264e-09 1.8127611e-10 3.2718761e-08 -389.06005 0 824800 -389.06005 -389.06005 -3.8983028e-09 7.5711198e-09 -1.1628883e-08 -7.637145e-09 -389.06005 0 824882 -389.06005 -389.06005 -1.3755658e-09 -3.5637366e-10 -2.483912e-09 -1.2864117e-09 -389.06005 0 Loop time of 1.03157 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044179951 -389.060048802 -389.060048802 Force two-norm initial, final = 1.11501 4.66229e-12 Force max component initial, final = 0.958479 3.00128e-12 Final line search alpha, max atom move = 1 3.00128e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85722 | 0.85722 | 0.85722 | 0.0 | 83.10 Neigh | 0.054006 | 0.054006 | 0.054006 | 0.0 | 5.24 Comm | 0.03019 | 0.03019 | 0.03019 | 0.0 | 2.93 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.10 Other | | 0.08897 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 824882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824882 -389.12167 -389.12167 -452.53635 -319.88767 -221.11876 -816.60263 -389.12167 0 824900 -389.13268 -389.13268 49.432183 47.423035 45.552849 55.320666 -389.13268 0 825000 -389.13684 -389.13684 -1.3693914 9.3411051 -4.2399552 -9.2093243 -389.13684 0 825100 -389.13695 -389.13695 -0.74712679 0.082646116 -0.17319134 -2.1508352 -389.13695 0 825200 -389.13696 -389.13696 0.044171705 0.011476569 0.02190813 0.099130417 -389.13696 0 825300 -389.13696 -389.13696 -0.18124168 -0.12112425 -0.2543616 -0.1682392 -389.13696 0 825337 -389.13696 -389.13696 0.0040391123 0.0034429257 0.0081781945 0.00049621664 -389.13696 0 Loop time of 0.568511 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121666832 -389.136957549 -389.136957549 Force two-norm initial, final = 1.12371 2.05382e-05 Force max component initial, final = 0.986735 9.87112e-06 Final line search alpha, max atom move = 1 9.87112e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43805 | 0.43805 | 0.43805 | 0.0 | 77.05 Neigh | 0.066934 | 0.066934 | 0.066934 | 0.0 | 11.77 Comm | 0.018329 | 0.018329 | 0.018329 | 0.0 | 3.22 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.04459 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 134 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 : 825337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825337 -389.22092 -389.22092 -412.48153 -252.50768 -207.49434 -777.44257 -389.22092 0 825400 -389.2324 -389.2324 6.5745552 -6.3465511 18.85415 7.2160672 -389.2324 0 825500 -389.23297 -389.23297 -0.031441535 -0.24160168 0.11699194 0.030285142 -389.23297 0 825600 -389.23297 -389.23297 0.51528063 -0.40580451 1.2919269 0.6597195 -389.23297 0 825700 -389.23297 -389.23297 -0.25304551 -0.57043245 1.3026417 -1.4913458 -389.23297 0 825800 -389.23297 -389.23297 0.22640483 0.22062614 0.19555716 0.26303119 -389.23297 0 825900 -389.23297 -389.23297 0.43440886 0.50409679 0.45064203 0.34848777 -389.23297 0 826000 -389.23297 -389.23297 0.049710538 0.093264026 0.012474829 0.043392759 -389.23297 0 826100 -389.23297 -389.23297 0.1777293 0.1397626 0.18386801 0.20955729 -389.23297 0 826200 -389.23297 -389.23297 -0.08877607 0.12161735 -0.14570338 -0.24224218 -389.23297 0 826300 -389.23297 -389.23297 -0.042050917 -0.055301283 -0.055749045 -0.015102423 -389.23297 0 826400 -389.23297 -389.23297 -0.014483664 -0.01643236 -0.010136321 -0.01688231 -389.23297 0 826500 -389.23297 -389.23297 -3.2011847e-07 7.8087565e-07 5.2836378e-06 -7.0248688e-06 -389.23297 0 826600 -389.23297 -389.23297 -3.0337404e-09 -2.6003202e-08 -6.1962644e-09 2.3098245e-08 -389.23297 0 826695 -389.23297 -389.23297 1.9448243e-09 2.8587292e-09 1.288442e-09 1.6873017e-09 -389.23297 0 Loop time of 1.48653 on 1 procs for 1358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220918952 -389.232973989 -389.232973989 Force two-norm initial, final = 1.04885 9.58475e-12 Force max component initial, final = 0.938375 3.44662e-12 Final line search alpha, max atom move = 1 3.44662e-12 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 85.06 Neigh | 0.051206 | 0.051206 | 0.051206 | 0.0 | 3.44 Comm | 0.041952 | 0.041952 | 0.041952 | 0.0 | 2.82 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.02 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.09 Other | | 0.1272 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826695 -389.32693 -389.32693 -353.13155 -186.93119 -179.61681 -692.84666 -389.32693 0 826700 -389.33109 -389.33109 211.51582 -108.24967 -73.765319 816.56246 -389.33109 0 826800 -389.33516 -389.33516 -0.30430389 1.1563868 3.0424674 -5.1117659 -389.33516 0 826900 -389.33522 -389.33522 1.895808 3.2123398 0.39904654 2.0760376 -389.33522 0 827000 -389.33522 -389.33522 -0.37662697 -0.43091073 -0.39772673 -0.30124346 -389.33522 0 827100 -389.33522 -389.33522 -0.00053036841 -0.00093948793 -0.0010262947 0.00037467743 -389.33522 0 827200 -389.33522 -389.33522 1.318299e-08 1.7310635e-08 1.2133712e-08 1.0104625e-08 -389.33522 0 827255 -389.33522 -389.33522 1.9252352e-08 3.8723603e-08 -5.0437177e-11 1.9083891e-08 -389.33522 0 Loop time of 0.648834 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326932468 -389.33521762 -389.33521762 Force two-norm initial, final = 0.920118 5.58873e-11 Force max component initial, final = 0.835523 4.66552e-11 Final line search alpha, max atom move = 1 4.66552e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52672 | 0.52672 | 0.52672 | 0.0 | 81.18 Neigh | 0.047853 | 0.047853 | 0.047853 | 0.0 | 7.38 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 3.09 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05352 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 827255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827255 -389.42657 -389.42657 -289.75357 -139.61287 -144.32611 -585.32172 -389.42657 0 827300 -389.43138 -389.43138 1.8868024 -18.120426 8.8023415 14.978492 -389.43138 0 827400 -389.43172 -389.43172 5.8674397 12.364756 -2.2733193 7.5108827 -389.43172 0 827500 -389.43172 -389.43172 1.7175403 2.8108014 2.0359034 0.30591631 -389.43172 0 827600 -389.43172 -389.43172 0.31762795 0.6350167 0.24565251 0.072214642 -389.43172 0 827700 -389.43172 -389.43172 -0.012593798 -0.033572202 -0.019335117 0.015125926 -389.43172 0 827777 -389.43172 -389.43172 0.014771136 -0.0075622061 0.026740607 0.025135007 -389.43172 0 Loop time of 0.600185 on 1 procs for 522 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42656543 -389.431719619 -389.431719619 Force two-norm initial, final = 0.768814 4.64777e-05 Force max component initial, final = 0.705384 3.22098e-05 Final line search alpha, max atom move = 1 3.22098e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49202 | 0.49202 | 0.49202 | 0.0 | 81.98 Neigh | 0.039036 | 0.039036 | 0.039036 | 0.0 | 6.50 Comm | 0.017884 | 0.017884 | 0.017884 | 0.0 | 2.98 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.05063 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 827777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827777 -389.51063 -389.51063 -231.18743 -116.56152 -106.80217 -470.19861 -389.51063 0 827800 -389.51309 -389.51309 -4.1722774 -5.1512446 -22.006706 14.641118 -389.51309 0 827900 -389.51351 -389.51351 12.124525 17.487702 7.2500538 11.63582 -389.51351 0 828000 -389.51355 -389.51355 0.36944443 -0.025676955 0.83733664 0.29667362 -389.51355 0 828100 -389.51355 -389.51355 0.20525881 0.39110179 -0.08305997 0.30773461 -389.51355 0 828200 -389.51355 -389.51355 -0.077983577 -0.086192967 0.24093271 -0.38869048 -389.51355 0 828300 -389.51355 -389.51355 -0.0012594192 -0.087865873 -0.010855524 0.094943139 -389.51355 0 828400 -389.51355 -389.51355 0.032748373 -0.13812276 0.089664048 0.14670383 -389.51355 0 828500 -389.51355 -389.51355 0.027166148 0.06909556 0.02773459 -0.015331705 -389.51355 0 828600 -389.51355 -389.51355 0.020907902 0.03959687 0.00030805142 0.022818784 -389.51355 0 828700 -389.51355 -389.51355 5.577591e-06 5.1592288e-05 -1.4597061e-05 -2.0262454e-05 -389.51355 0 828800 -389.51355 -389.51355 1.8218689e-08 1.2164067e-07 4.3947748e-08 -1.1093236e-07 -389.51355 0 828900 -389.51355 -389.51355 3.7854846e-08 -5.1203417e-08 3.421087e-08 1.3055709e-07 -389.51355 0 828913 -389.51355 -389.51355 -3.4220611e-08 -3.2882478e-08 -3.8717595e-08 -3.1061761e-08 -389.51355 0 Loop time of 1.25533 on 1 procs for 1136 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.510631824 -389.513546053 -389.513546053 Force two-norm initial, final = 0.61476 7.18281e-11 Force max component initial, final = 0.566371 4.66186e-11 Final line search alpha, max atom move = 1 4.66186e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0699 | 1.0699 | 1.0699 | 0.0 | 85.23 Neigh | 0.041367 | 0.041367 | 0.041367 | 0.0 | 3.30 Comm | 0.035225 | 0.035225 | 0.035225 | 0.0 | 2.81 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.09 Other | | 0.1073 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 828913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828913 -389.57368 -389.57368 -174.28176 -105.45377 -69.560563 -347.83096 -389.57368 0 829000 -389.57509 -389.57509 16.386456 24.460035 7.7759076 16.923424 -389.57509 0 829100 -389.5751 -389.5751 0.67368351 1.3432671 0.16744426 0.5103392 -389.5751 0 829200 -389.5751 -389.5751 0.38942642 0.41209319 0.38097019 0.37521588 -389.5751 0 829300 -389.5751 -389.5751 0.12024773 0.069201384 0.36100445 -0.069462626 -389.5751 0 829366 -389.5751 -389.5751 0.010125144 0.0077806383 -0.03056921 0.053164003 -389.5751 0 Loop time of 0.530546 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 = -389.573683792 -389.575098275 -389.575098275 Force two-norm initial, final = 0.457092 7.88452e-05 Force max component initial, final = 0.418828 6.40236e-05 Final line search alpha, max atom move = 1 6.40236e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43189 | 0.43189 | 0.43189 | 0.0 | 81.41 Neigh | 0.03899 | 0.03899 | 0.03899 | 0.0 | 7.35 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 2.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.09 Other | | 0.04319 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 80 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 : 829366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829366 -389.61312 -389.61312 -112.03993 -83.178422 -33.770072 -219.1713 -389.61312 0 829400 -389.61357 -389.61357 -70.054016 -62.157807 -86.916298 -61.087942 -389.61357 0 829500 -389.61363 -389.61363 0.7483992 1.6070044 0.7906018 -0.15240861 -389.61363 0 829600 -389.61363 -389.61363 0.046509382 0.29056385 -0.23610445 0.085068743 -389.61363 0 829700 -389.61363 -389.61363 0.00029318068 0.0025072546 -0.0012735352 -0.00035417736 -389.61363 0 829800 -389.61363 -389.61363 -2.1378463e-05 -2.4466452e-05 -1.9136584e-05 -2.0532354e-05 -389.61363 0 829900 -389.61363 -389.61363 6.7217415e-09 1.2702545e-08 1.0146511e-08 -2.6838312e-09 -389.61363 0 829944 -389.61363 -389.61363 -1.2630139e-09 -1.6344538e-09 -6.1186411e-10 -1.5427236e-09 -389.61363 0 Loop time of 0.653147 on 1 procs for 578 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 = -389.61312269 -389.613629646 -389.613629646 Force two-norm initial, final = 0.291512 5.83508e-12 Force max component initial, final = 0.263842 1.96727e-12 Final line search alpha, max atom move = 1 1.96727e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55508 | 0.55508 | 0.55508 | 0.0 | 84.99 Neigh | 0.022768 | 0.022768 | 0.022768 | 0.0 | 3.49 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 2.83 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05608 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19584 ave 19584 max 19584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19584 Ave neighs/atom = 168.828 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 : 829944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829944 -389.62889 -389.62889 -48.148339 -49.918095 -1.4818533 -93.04507 -389.62889 0 830000 -389.62897 -389.62897 -10.864829 -14.718627 -6.1971484 -11.678712 -389.62897 0 830100 -389.62897 -389.62897 -0.44761965 -0.53386775 -0.63412801 -0.17486318 -389.62897 0 830200 -389.62897 -389.62897 0.0046568434 0.021661275 0.0075647578 -0.015255503 -389.62897 0 830300 -389.62897 -389.62897 0.0027067553 0.0018648506 0.00042255787 0.0058328574 -389.62897 0 830400 -389.62897 -389.62897 -8.31716e-05 -0.0001534779 -0.00043029233 0.00033425543 -389.62897 0 830500 -389.62897 -389.62897 1.4799314e-07 1.0572128e-06 -4.6373266e-07 -1.4950074e-07 -389.62897 0 830600 -389.62897 -389.62897 3.0608462e-08 1.1761315e-08 8.06296e-08 -5.6552838e-10 -389.62897 0 830633 -389.62897 -389.62897 -5.9339403e-08 -5.618383e-08 -8.7223793e-08 -3.4610586e-08 -389.62897 0 Loop time of 0.773699 on 1 procs for 689 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 = -389.628891824 -389.628973157 -389.628973157 Force two-norm initial, final = 0.129213 1.34065e-10 Force max component initial, final = 0.111993 1.04974e-10 Final line search alpha, max atom move = 1 1.04974e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67653 | 0.67653 | 0.67653 | 0.0 | 87.44 Neigh | 0.0060294 | 0.0060294 | 0.0060294 | 0.0 | 0.78 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 2.72 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.06915 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 830633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830633 -389.62323 -389.62323 12.254639 -12.775567 25.349755 24.189729 -389.62323 0 830700 -389.62324 -389.62324 0.17694044 0.15187812 0.22799523 0.15094797 -389.62324 0 830800 -389.62324 -389.62324 -0.0074152005 -0.0084815331 -0.0057795603 -0.0079845081 -389.62324 0 830900 -389.62324 -389.62324 -0.00052034006 -0.00032780115 -0.00094491419 -0.00028830484 -389.62324 0 831000 -389.62324 -389.62324 -5.0068728e-07 -8.1610406e-07 -7.5743488e-07 7.1477093e-08 -389.62324 0 831100 -389.62324 -389.62324 4.856308e-08 4.822274e-08 3.8078866e-08 5.9387633e-08 -389.62324 0 831181 -389.62324 -389.62324 -1.460847e-09 -1.9174721e-09 -3.5331409e-09 1.068072e-09 -389.62324 0 Loop time of 0.588889 on 1 procs for 548 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.623231621 -389.623240964 -389.623240964 Force two-norm initial, final = 0.045809 6.00409e-12 Force max component initial, final = 0.03051 4.25231e-12 Final line search alpha, max atom move = 1 4.25231e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51819 | 0.51819 | 0.51819 | 0.0 | 87.99 Neigh | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 0.32 Comm | 0.015962 | 0.015962 | 0.015962 | 0.0 | 2.71 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.05221 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831181 -389.60015 -389.60015 65.816201 23.616788 45.47052 128.3613 -389.60015 0 831200 -389.60028 -389.60028 3.4125172 -25.527376 -1.4831357 37.248063 -389.60028 0 831300 -389.60032 -389.60032 -0.4694163 -0.47621837 -0.61879877 -0.31323175 -389.60032 0 831400 -389.60032 -389.60032 -0.016572322 -0.0090912949 -0.013884736 -0.026740936 -389.60032 0 831500 -389.60032 -389.60032 0.0032881771 0.0033342948 -0.0023305984 0.008860835 -389.60032 0 831600 -389.60032 -389.60032 6.1114808e-08 6.4790453e-07 1.561052e-06 -2.0256121e-06 -389.60032 0 831700 -389.60032 -389.60032 2.3695738e-08 3.7284648e-08 -1.7567347e-10 3.3978239e-08 -389.60032 0 831717 -389.60032 -389.60032 -2.2422161e-09 -6.5602276e-09 1.1200178e-09 -1.2864384e-09 -389.60032 0 Loop time of 0.588983 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600149308 -389.600318905 -389.600318905 Force two-norm initial, final = 0.170037 1.28339e-11 Force max component initial, final = 0.154493 7.8967e-12 Final line search alpha, max atom move = 1 7.8967e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50539 | 0.50539 | 0.50539 | 0.0 | 85.81 Neigh | 0.015483 | 0.015483 | 0.015483 | 0.0 | 2.63 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.09 Other | | 0.05099 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 831717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831717 -389.56479 -389.56479 110.01499 55.775454 58.019595 216.24993 -389.56479 0 831800 -389.56524 -389.56524 0.42121899 4.5459442 -3.4908602 0.20857294 -389.56524 0 831900 -389.56525 -389.56525 0.32191521 0.17292708 0.47124262 0.32157592 -389.56525 0 832000 -389.56525 -389.56525 0.057724596 0.020657893 0.1107284 0.041787498 -389.56525 0 832100 -389.56525 -389.56525 0.00056113425 0.033229454 -0.0032898309 -0.028256221 -389.56525 0 832200 -389.56525 -389.56525 -0.0041537501 -0.0016367069 -0.0041075868 -0.0067169565 -389.56525 0 832300 -389.56525 -389.56525 6.4900699e-05 7.860719e-05 5.6718739e-05 5.9376168e-05 -389.56525 0 832400 -389.56525 -389.56525 7.271975e-09 7.9563882e-09 -8.6262072e-09 2.2485744e-08 -389.56525 0 832469 -389.56525 -389.56525 3.6450042e-10 -1.4207909e-08 2.6159343e-09 1.2685476e-08 -389.56525 0 Loop time of 0.811475 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 = -389.564790538 -389.56524554 -389.56524554 Force two-norm initial, final = 0.283079 5.08338e-11 Force max component initial, final = 0.260297 1.71047e-11 Final line search alpha, max atom move = 1 1.71047e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69055 | 0.69055 | 0.69055 | 0.0 | 85.10 Neigh | 0.028149 | 0.028149 | 0.028149 | 0.0 | 3.47 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 2.82 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.06895 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 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 : 832469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832469 -389.52277 -389.52277 142.37477 80.225271 62.419714 284.47934 -389.52277 0 832500 -389.52345 -389.52345 -0.85165765 -3.6183379 1.5719095 -0.5085446 -389.52345 0 832600 -389.52351 -389.52351 -4.2177725 -5.2561545 -0.18139601 -7.2157671 -389.52351 0 832700 -389.52352 -389.52352 -3.676127 -4.3506217 -5.6923269 -0.98543251 -389.52352 0 832800 -389.52352 -389.52352 -2.0175661 -1.3472275 -2.0079942 -2.6974766 -389.52352 0 832900 -389.52353 -389.52353 -0.058561997 -0.11567189 -0.034733318 -0.025280786 -389.52353 0 833000 -389.52353 -389.52353 0.002736578 -0.00051451392 0.0081946172 0.00052963085 -389.52353 0 833100 -389.52353 -389.52353 0.00043916412 -0.00041407175 0.00042089325 0.0013106709 -389.52353 0 833200 -389.52353 -389.52353 -1.2856399e-05 -0.00018101444 0.00017730177 -3.4856528e-05 -389.52353 0 833300 -389.52353 -389.52353 -3.2293438e-09 2.0656592e-08 -2.2720475e-08 -7.6241482e-09 -389.52353 0 833326 -389.52353 -389.52353 2.2952712e-09 7.2884898e-09 -1.3546579e-11 -3.8912955e-10 -389.52353 0 Loop time of 0.944889 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 = -389.522765133 -389.523529775 -389.523529775 Force two-norm initial, final = 0.369826 2.08333e-11 Force max component initial, final = 0.342476 8.77611e-12 Final line search alpha, max atom move = 1 8.77611e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80878 | 0.80878 | 0.80878 | 0.0 | 85.60 Neigh | 0.025392 | 0.025392 | 0.025392 | 0.0 | 2.69 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 2.85 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.10 Other | | 0.0827 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 833326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833326 -389.47945 -389.47945 160.91481 93.908182 59.448378 329.38786 -389.47945 0 833400 -389.48043 -389.48043 -34.627335 -35.688834 -37.128211 -31.06496 -389.48043 0 833500 -389.48043 -389.48043 -1.8121504 -1.3995601 -1.8589732 -2.1779179 -389.48043 0 833600 -389.48044 -389.48044 -2.1134254 -1.9763372 -1.0913036 -3.2726354 -389.48044 0 833700 -389.48045 -389.48045 1.9621016 0.62410582 2.6799248 2.5822743 -389.48045 0 833800 -389.48045 -389.48045 1.1917636 1.237359 2.1404433 0.19748847 -389.48045 0 833900 -389.48045 -389.48045 0.59758266 0.44162152 0.13660078 1.2145257 -389.48045 0 834000 -389.48045 -389.48045 0.64707215 0.91436753 1.0661342 -0.039285296 -389.48045 0 834100 -389.48045 -389.48045 -0.014245528 0.18118445 0.027623698 -0.25154473 -389.48045 0 834200 -389.48045 -389.48045 -0.0068098714 0.008875478 -0.039702039 0.010396947 -389.48045 0 834300 -389.48045 -389.48045 -0.0082506705 -0.0098219199 -0.0052785493 -0.0096515424 -389.48045 0 834333 -389.48045 -389.48045 -0.001142977 0.0034323124 -0.0028092311 -0.0040520122 -389.48045 0 Loop time of 1.09063 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 = -389.479452149 -389.480451713 -389.480451713 Force two-norm initial, final = 0.424775 7.93945e-06 Force max component initial, final = 0.39662 4.87845e-06 Final line search alpha, max atom move = 1 4.87845e-06 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93295 | 0.93295 | 0.93295 | 0.0 | 85.54 Neigh | 0.031518 | 0.031518 | 0.031518 | 0.0 | 2.89 Comm | 0.031029 | 0.031029 | 0.031029 | 0.0 | 2.84 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.09 Other | | 0.09391 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 834333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834333 -389.43939 -389.43939 165.99374 95.877961 52.357309 349.74596 -389.43939 0 834400 -389.44044 -389.44044 2.1638018 -3.3440797 1.5970235 8.2384618 -389.44044 0 834500 -389.44048 -389.44048 0.82260435 0.94410021 0.39936876 1.1243441 -389.44048 0 834600 -389.44048 -389.44048 0.59807526 2.5313513 0.044508975 -0.78163454 -389.44048 0 834700 -389.44048 -389.44048 -0.05143967 0.21494801 -0.07284982 -0.2964172 -389.44048 0 834800 -389.44048 -389.44048 0.036054641 0.006628925 0.065340697 0.036194301 -389.44048 0 834864 -389.44048 -389.44048 0.00048522357 -0.0017107777 0.001492537 0.0016739115 -389.44048 0 Loop time of 0.593577 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439390852 -389.440479303 -389.440479303 Force two-norm initial, final = 0.446871 4.74147e-06 Force max component initial, final = 0.421235 2.06092e-06 Final line search alpha, max atom move = 1 2.06092e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49577 | 0.49577 | 0.49577 | 0.0 | 83.52 Neigh | 0.029636 | 0.029636 | 0.029636 | 0.0 | 4.99 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 2.90 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.09 Other | | 0.0503 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 834864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834864 -389.40589 -389.40589 158.04883 84.957713 43.175264 346.01351 -389.40589 0 834900 -389.40675 -389.40675 -15.732558 -16.587246 -14.885226 -15.725203 -389.40675 0 835000 -389.40689 -389.40689 -0.016771695 -0.56566666 0.28533067 0.23002091 -389.40689 0 835100 -389.40689 -389.40689 0.36124595 0.16085318 0.61460014 0.30828453 -389.40689 0 835200 -389.40689 -389.40689 0.12435611 0.16036073 0.061569983 0.1511376 -389.40689 0 835300 -389.40689 -389.40689 0.0036469105 0.056162811 -0.036955094 -0.0082669856 -389.40689 0 835400 -389.40689 -389.40689 0.00066048781 0.0013498634 0.00026136372 0.00037023636 -389.40689 0 835455 -389.40689 -389.40689 -5.4516466e-05 -0.0003357532 0.00056802852 -0.00039582472 -389.40689 0 Loop time of 0.665827 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405886154 -389.406891024 -389.406891024 Force two-norm initial, final = 0.436817 2.34683e-06 Force max component initial, final = 0.416847 6.84618e-07 Final line search alpha, max atom move = 1 6.84618e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55528 | 0.55528 | 0.55528 | 0.0 | 83.40 Neigh | 0.034424 | 0.034424 | 0.034424 | 0.0 | 5.17 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 2.87 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.0562 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 835455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835455 -389.38088 -389.38088 140.83104 64.553915 35.647718 322.29148 -389.38088 0 835500 -389.38161 -389.38161 -1.681188 -3.2208914 -0.53080876 -1.2918637 -389.38161 0 835600 -389.38166 -389.38166 -1.589101 -2.5281509 -1.4517945 -0.7873577 -389.38166 0 835700 -389.38167 -389.38167 3.7128784 0.23573033 5.9969202 4.9059848 -389.38167 0 835800 -389.38168 -389.38168 -0.01967695 -0.021373028 -0.01857833 -0.019079492 -389.38168 0 835900 -389.38168 -389.38168 -0.00017281738 -0.00017931401 -0.00016608006 -0.00017305807 -389.38168 0 836000 -389.38168 -389.38168 1.8939699e-08 -3.4696556e-07 9.6989325e-08 3.0679534e-07 -389.38168 0 836077 -389.38168 -389.38168 2.5149154e-08 1.906537e-08 4.4277657e-08 1.2104434e-08 -389.38168 0 Loop time of 0.699551 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 = -389.38088182 -389.381676489 -389.381676489 Force two-norm initial, final = 0.401503 6.0863e-11 Force max component initial, final = 0.388369 5.33774e-11 Final line search alpha, max atom move = 1 5.33774e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58938 | 0.58938 | 0.58938 | 0.0 | 84.25 Neigh | 0.029398 | 0.029398 | 0.029398 | 0.0 | 4.20 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 2.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.0599 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 836077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836077 -389.3652 -389.3652 117.57281 38.14509 31.27492 283.29842 -389.3652 0 836100 -389.36559 -389.36559 -10.031518 -5.0201155 -12.313217 -12.761223 -389.36559 0 836200 -389.36573 -389.36573 0.86323873 -2.5624927 5.452914 -0.30070508 -389.36573 0 836300 -389.36574 -389.36574 -0.75645851 -1.1891757 -0.73958693 -0.34061291 -389.36574 0 836400 -389.36574 -389.36574 -0.3276662 -0.42279036 -0.15929496 -0.40091329 -389.36574 0 836500 -389.36574 -389.36574 -0.019260707 0.092639609 -0.12382958 -0.026592148 -389.36574 0 836600 -389.36574 -389.36574 7.583014e-05 -0.00024361887 -0.00010869272 0.00057980201 -389.36574 0 836700 -389.36574 -389.36574 3.5369788e-07 -7.6955862e-06 4.7373919e-07 8.2829406e-06 -389.36574 0 836800 -389.36574 -389.36574 6.8690929e-09 3.1296149e-09 7.909289e-10 1.6686735e-08 -389.36574 0 836832 -389.36574 -389.36574 -1.0171707e-08 -9.4464829e-08 6.8056861e-08 -4.1071524e-09 -389.36574 0 Loop time of 0.820617 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 = -389.365198543 -389.365736129 -389.365736129 Force two-norm initial, final = 0.348475 1.42084e-10 Force max component initial, final = 0.341461 1.13883e-10 Final line search alpha, max atom move = 1 1.13883e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68724 | 0.68724 | 0.68724 | 0.0 | 83.75 Neigh | 0.035781 | 0.035781 | 0.035781 | 0.0 | 4.36 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 3.02 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.07182 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836832 -389.35878 -389.35878 90.225586 7.9931704 29.329155 233.35443 -389.35878 0 836900 -389.35908 -389.35908 3.1260955 0.88817126 2.2748681 6.2152473 -389.35908 0 837000 -389.35909 -389.35909 0.11855531 0.066867334 0.13948417 0.14931442 -389.35909 0 837100 -389.35909 -389.35909 -0.00097381176 0.027285994 0.0064874165 -0.036694845 -389.35909 0 837196 -389.35909 -389.35909 -3.9126164e-05 -0.00083910668 0.0008464992 -0.00012477101 -389.35909 0 Loop time of 0.426159 on 1 procs for 364 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358775899 -389.359089644 -389.359089644 Force two-norm initial, final = 0.284924 1.50737e-06 Force max component initial, final = 0.281319 1.02073e-06 Final line search alpha, max atom move = 1 1.02073e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34682 | 0.34682 | 0.34682 | 0.0 | 81.38 Neigh | 0.027934 | 0.027934 | 0.027934 | 0.0 | 6.55 Comm | 0.013169 | 0.013169 | 0.013169 | 0.0 | 3.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.10 Other | | 0.03772 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 837196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837196 -389.36089 -389.36089 60.923254 -22.925156 28.288226 177.40669 -389.36089 0 837200 -389.36093 -389.36093 -24.347003 -75.596611 -48.167264 50.722866 -389.36093 0 837300 -389.36106 -389.36106 -0.81048847 -3.0766883 0.74258534 -0.097362461 -389.36106 0 837400 -389.36107 -389.36107 0.45484132 0.73910128 -0.055129242 0.68055191 -389.36107 0 837500 -389.36107 -389.36107 0.29691124 0.4971614 0.097254099 0.29631823 -389.36107 0 837600 -389.36107 -389.36107 0.0021241165 0.0099972196 0.01797862 -0.021603491 -389.36107 0 837700 -389.36107 -389.36107 -9.5169192e-05 -0.0024105093 0.0011209713 0.0010040304 -389.36107 0 837800 -389.36107 -389.36107 2.4021349e-05 3.5312142e-05 2.4918434e-05 1.1833472e-05 -389.36107 0 837900 -389.36107 -389.36107 1.0192059e-07 2.2091341e-06 -4.3140614e-06 2.410689e-06 -389.36107 0 837963 -389.36107 -389.36107 -1.2305758e-08 5.1309574e-09 -1.3803351e-08 -2.824488e-08 -389.36107 0 Loop time of 0.870536 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3608935 -389.361068459 -389.361068459 Force two-norm initial, final = 0.220062 6.53527e-11 Force max component initial, final = 0.213904 3.40515e-11 Final line search alpha, max atom move = 1 3.40515e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72442 | 0.72442 | 0.72442 | 0.0 | 83.22 Neigh | 0.04097 | 0.04097 | 0.04097 | 0.0 | 4.71 Comm | 0.026863 | 0.026863 | 0.026863 | 0.0 | 3.09 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.07726 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 837963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837963 -389.37029 -389.37029 32.024096 -51.124211 26.716233 120.48027 -389.37029 0 838000 -389.37041 -389.37041 2.3443584 8.5410626 -6.2367827 4.7287951 -389.37041 0 838100 -389.37042 -389.37042 -0.10801075 0.55830552 0.35392886 -1.2362666 -389.37042 0 838200 -389.37042 -389.37042 0.32646782 0.74215453 -0.1613641 0.39861303 -389.37042 0 838300 -389.37042 -389.37042 -0.061977738 0.11047653 -0.22643051 -0.069979231 -389.37042 0 838400 -389.37042 -389.37042 -0.0023785176 0.0042048878 -0.0039467628 -0.007393678 -389.37042 0 838475 -389.37042 -389.37042 0.00064362792 0.0063934009 -0.0047597234 0.00029720626 -389.37042 0 Loop time of 0.562445 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 = -389.370293113 -389.370420038 -389.370420038 Force two-norm initial, final = 0.164894 1.52313e-05 Force max component initial, final = 0.14528 7.71073e-06 Final line search alpha, max atom move = 1 7.71073e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47986 | 0.47986 | 0.47986 | 0.0 | 85.32 Neigh | 0.015114 | 0.015114 | 0.015114 | 0.0 | 2.69 Comm | 0.016451 | 0.016451 | 0.016451 | 0.0 | 2.92 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.09 Other | | 0.05038 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 838475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838475 -389.38514 -389.38514 6.8870808 -72.110611 25.21139 67.560463 -389.38514 0 838500 -389.38528 -389.38528 1.5973023 1.875878 1.3100109 1.606018 -389.38528 0 838600 -389.38528 -389.38528 0.9196524 1.4195911 0.0023598291 1.3370062 -389.38528 0 838700 -389.38528 -389.38528 0.00078386827 0.0022244363 0.0031236127 -0.0029964442 -389.38528 0 838712 -389.38528 -389.38528 0.014808864 0.025701641 0.0093334176 0.0093915341 -389.38528 0 Loop time of 0.236394 on 1 procs for 237 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385144783 -389.38527979 -389.38527979 Force two-norm initial, final = 0.130113 3.91591e-05 Force max component initial, final = 0.0869583 3.0998e-05 Final line search alpha, max atom move = 1 3.0998e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20464 | 0.20464 | 0.20464 | 0.0 | 86.57 Neigh | 0.0036833 | 0.0036833 | 0.0036833 | 0.0 | 1.56 Comm | 0.0067947 | 0.0067947 | 0.0067947 | 0.0 | 2.87 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.11 Other | | 0.02094 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838712 -389.40294 -389.40294 -12.550997 -84.301794 24.38759 22.261212 -389.40294 0 838800 -389.40309 -389.40309 -0.015870673 -0.012801548 -0.014536185 -0.020274285 -389.40309 0 838900 -389.40309 -389.40309 -0.00025840591 -0.00051156814 -3.2934557e-05 -0.00023071504 -389.40309 0 839000 -389.40309 -389.40309 -5.8962462e-07 2.580265e-05 -2.4437086e-05 -3.1344379e-06 -389.40309 0 839100 -389.40309 -389.40309 -5.285693e-08 -3.2210826e-07 -7.9490251e-08 2.4302772e-07 -389.40309 0 839169 -389.40309 -389.40309 -5.7420485e-09 1.2990006e-08 -2.0087082e-08 -1.0129069e-08 -389.40309 0 Loop time of 0.460579 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402940722 -389.403090383 -389.403090383 Force two-norm initial, final = 0.118103 3.22237e-11 Force max component initial, final = 0.10166 2.42209e-11 Final line search alpha, max atom move = 1 2.42209e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 87.15 Neigh | 0.0042002 | 0.0042002 | 0.0042002 | 0.0 | 0.91 Comm | 0.013038 | 0.013038 | 0.013038 | 0.0 | 2.83 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.04139 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839169 -389.42048 -389.42048 -24.344523 -86.751413 25.19149 -11.473648 -389.42048 0 839200 -389.42061 -389.42061 -0.48013448 -0.3061564 -0.49876839 -0.63547866 -389.42061 0 839300 -389.42061 -389.42061 -0.062351322 0.011882772 -0.10953218 -0.089404557 -389.42061 0 839384 -389.42061 -389.42061 0.0011660337 0.0046874466 -0.00098437343 -0.00020497206 -389.42061 0 Loop time of 0.239128 on 1 procs for 215 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 = -389.42047952 -389.420614172 -389.420614172 Force two-norm initial, final = 0.117285 6.60146e-06 Force max component initial, final = 0.104611 5.65295e-06 Final line search alpha, max atom move = 1 5.65295e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20885 | 0.20885 | 0.20885 | 0.0 | 87.34 Neigh | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.49 Comm | 0.0065913 | 0.0065913 | 0.0065913 | 0.0 | 2.76 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.11 Other | | 0.02222 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839384 -389.43402 -389.43402 -24.379661 -75.905537 29.782465 -27.015911 -389.43402 0 839400 -389.4341 -389.4341 -2.1920941 2.0959268 -5.2858675 -3.3863414 -389.4341 0 839500 -389.4341 -389.4341 0.42476265 0.48086082 0.55372211 0.23970503 -389.4341 0 839600 -389.4341 -389.4341 0.03067925 0.010935927 0.23845881 -0.15735699 -389.4341 0 839700 -389.4341 -389.4341 -0.03066319 -0.14210061 0.10869702 -0.058585982 -389.4341 0 839800 -389.4341 -389.4341 -0.00016496461 -0.0016625033 -0.00031539342 0.0014830028 -389.4341 0 839900 -389.4341 -389.4341 -6.8540726e-05 -3.8749698e-05 -8.8705557e-05 -7.8166923e-05 -389.4341 0 840000 -389.4341 -389.4341 -2.6265728e-06 -2.6704208e-06 -2.723292e-06 -2.4860056e-06 -389.4341 0 840100 -389.4341 -389.4341 7.6031757e-09 -4.6528395e-09 1.1780881e-08 1.5681485e-08 -389.4341 0 840200 -389.4341 -389.4341 -1.7718252e-09 -5.1316139e-09 1.3770693e-09 -1.560931e-09 -389.4341 0 840202 -389.4341 -389.4341 -2.4835443e-09 -1.5558334e-09 -3.5879827e-09 -2.3068167e-09 -389.4341 0 Loop time of 0.855626 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 = -389.434023557 -389.434103418 -389.434103418 Force two-norm initial, final = 0.107841 5.70468e-12 Force max component initial, final = 0.0915288 4.32596e-12 Final line search alpha, max atom move = 1 4.32596e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75209 | 0.75209 | 0.75209 | 0.0 | 87.90 Neigh | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.14 Comm | 0.023453 | 0.023453 | 0.023453 | 0.0 | 2.74 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.11 Other | | 0.07781 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840202 -389.43962 -389.43962 -12.930261 -54.575376 38.660032 -22.875438 -389.43962 0 840273 -389.43964 -389.43964 0.045342614 0.034477224 0.011783413 0.089767203 -389.43964 0 Loop time of 0.0803611 on 1 procs for 71 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 = -389.439624315 -389.439642239 -389.439642239 Force two-norm initial, final = 0.0860037 0.00016392 Force max component initial, final = 0.0658056 0.000108239 Final line search alpha, max atom move = 1 0.000108239 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06907 | 0.06907 | 0.06907 | 0.0 | 85.95 Neigh | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 1.95 Comm | 0.0022824 | 0.0022824 | 0.0022824 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.10 Other | | 0.007365 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 840273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840273 -389.43358 -389.43358 8.2582171 -27.98178 51.977436 0.77899493 -389.43358 0 840300 -389.4336 -389.4336 -0.16207334 0.059215944 -0.2115954 -0.33384056 -389.4336 0 840400 -389.4336 -389.4336 -0.0093125267 -0.018233907 -0.0044812506 -0.0052224228 -389.4336 0 840500 -389.4336 -389.4336 -0.0027283789 -0.0011600514 -0.0057357273 -0.001289358 -389.4336 0 840600 -389.4336 -389.4336 -6.4034474e-05 -5.2927088e-05 -4.6475571e-06 -0.00013452878 -389.4336 0 840700 -389.4336 -389.4336 1.7716107e-07 -1.278004e-07 1.5207382e-07 5.0720979e-07 -389.4336 0 840757 -389.4336 -389.4336 -1.0273875e-08 -1.4213151e-08 -1.1720455e-08 -4.8880197e-09 -389.4336 0 Loop time of 0.507311 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433577788 -389.433595342 -389.433595342 Force two-norm initial, final = 0.0725534 3.50893e-11 Force max component initial, final = 0.0626717 1.71387e-11 Final line search alpha, max atom move = 1 1.71387e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4463 | 0.4463 | 0.4463 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 2.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04641 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840757 -389.41296 -389.41296 36.500709 -2.6550693 69.451579 42.705619 -389.41296 0 840800 -389.41313 -389.41313 -4.8752707 -4.1462296 -4.4692343 -6.010348 -389.41313 0 840900 -389.41313 -389.41313 -1.1712161 -1.356049 -0.88282381 -1.2747755 -389.41313 0 841000 -389.41313 -389.41313 0.0062831731 -0.022013944 0.020103998 0.020759465 -389.41313 0 841100 -389.41313 -389.41313 -0.0022387568 -0.0015219878 -0.0028472437 -0.0023470389 -389.41313 0 841200 -389.41313 -389.41313 1.7990606e-06 -7.0454784e-06 1.1229013e-05 1.2136467e-06 -389.41313 0 841300 -389.41313 -389.41313 -3.4119213e-09 7.9264777e-08 -2.0696015e-08 -6.8804526e-08 -389.41313 0 841400 -389.41313 -389.41313 7.5340997e-09 -1.8424286e-10 9.4438009e-09 1.3342741e-08 -389.41313 0 841483 -389.41313 -389.41313 1.4643397e-09 9.3659691e-10 8.713237e-10 2.5850986e-09 -389.41313 0 Loop time of 0.756744 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412960379 -389.413133703 -389.413133703 Force two-norm initial, final = 0.108197 4.47912e-12 Force max component initial, final = 0.0837423 3.11712e-12 Final line search alpha, max atom move = 1 3.11712e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66537 | 0.66537 | 0.66537 | 0.0 | 87.93 Neigh | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.10 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 2.73 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.10 Other | | 0.06898 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841483 -389.37617 -389.37617 68.78739 14.507537 90.306716 101.54792 -389.37617 0 841500 -389.37672 -389.37672 -9.5316224 -10.404265 -8.7943687 -9.3962333 -389.37672 0 841600 -389.37677 -389.37677 -0.37243047 0.364186 -0.50385192 -0.97762549 -389.37677 0 841700 -389.37677 -389.37677 0.02712172 -0.072338346 0.09398272 0.059720786 -389.37677 0 841800 -389.37677 -389.37677 0.051530048 0.015224664 0.056565627 0.082799854 -389.37677 0 841900 -389.37677 -389.37677 -0.0057368802 0.00086941056 -0.095300898 0.077220847 -389.37677 0 842000 -389.37677 -389.37677 0.0027899147 0.0037791564 0.0021542211 0.0024363667 -389.37677 0 842100 -389.37677 -389.37677 -0.00011797446 -0.00010547448 -0.00013087697 -0.00011757192 -389.37677 0 842191 -389.37677 -389.37677 6.398001e-07 1.3082356e-06 2.1534545e-07 3.9581922e-07 -389.37677 0 Loop time of 0.755521 on 1 procs for 708 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 = -389.376173984 -389.376771697 -389.376771697 Force two-norm initial, final = 0.183363 1.71481e-09 Force max component initial, final = 0.122451 1.57786e-09 Final line search alpha, max atom move = 1 1.57786e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65053 | 0.65053 | 0.65053 | 0.0 | 86.10 Neigh | 0.015465 | 0.015465 | 0.015465 | 0.0 | 2.05 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 2.83 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.10 Other | | 0.06721 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 842191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842191 -389.32345 -389.32345 106.60836 27.778363 113.56811 178.4786 -389.32345 0 842200 -389.32463 -389.32463 -105.35596 -12.484529 -189.89161 -113.69175 -389.32463 0 842300 -389.32488 -389.32488 0.057158357 1.8133699 -1.3929016 -0.24899323 -389.32488 0 842400 -389.32488 -389.32488 0.1642914 0.16221158 0.33706033 -0.0063977042 -389.32488 0 842500 -389.32488 -389.32488 0.4470389 0.44237595 1.0164199 -0.11767917 -389.32488 0 842600 -389.32488 -389.32488 -0.09687187 -0.091404418 -0.10361462 -0.095596578 -389.32488 0 842700 -389.32488 -389.32488 4.1558379e-05 0.0049522499 -0.0023789504 -0.0024486244 -389.32488 0 842800 -389.32488 -389.32488 3.3309839e-07 0.00012451209 -6.6846157e-05 -5.6666642e-05 -389.32488 0 842900 -389.32488 -389.32488 2.4819225e-07 5.840888e-07 2.2158113e-08 1.3832984e-07 -389.32488 0 843000 -389.32488 -389.32488 3.2698545e-09 1.3086482e-08 1.5305048e-08 -1.8581967e-08 -389.32488 0 843033 -389.32488 -389.32488 -2.0710612e-08 -1.6326535e-08 7.8046979e-10 -4.658577e-08 -389.32488 0 Loop time of 0.856874 on 1 procs for 842 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 = -389.323450111 -389.324879315 -389.324879315 Force two-norm initial, final = 0.28332 6.10295e-11 Force max component initial, final = 0.215244 5.6183e-11 Final line search alpha, max atom move = 1 5.6183e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74479 | 0.74479 | 0.74479 | 0.0 | 86.92 Neigh | 0.011117 | 0.011117 | 0.011117 | 0.0 | 1.30 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 2.80 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.07589 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843033 -389.25743 -389.25743 156.56342 57.697032 138.0605 273.93272 -389.25743 0 843100 -389.2602 -389.2602 14.860486 26.408276 5.379936 12.793245 -389.2602 0 843200 -389.26026 -389.26026 2.0069508 0.3851682 0.55912763 5.0765566 -389.26026 0 843300 -389.26026 -389.26026 2.5767903 2.0076534 0.90242806 4.8202894 -389.26026 0 843400 -389.26027 -389.26027 -2.033794 -2.5294088 -2.8755915 -0.69638164 -389.26027 0 843500 -389.26027 -389.26027 0.0008552075 -0.028412067 0.0051413103 0.025836379 -389.26027 0 843600 -389.26027 -389.26027 -0.0064578802 -0.0087952014 -0.005087083 -0.005491356 -389.26027 0 843636 -389.26027 -389.26027 -0.0030656708 0.021726719 -0.035255618 0.0043318865 -389.26027 0 Loop time of 0.652705 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 = -389.257430104 -389.260272284 -389.260272284 Force two-norm initial, final = 0.408432 5.11416e-05 Force max component initial, final = 0.330432 4.25336e-05 Final line search alpha, max atom move = 1 4.25336e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55633 | 0.55633 | 0.55633 | 0.0 | 85.23 Neigh | 0.020541 | 0.020541 | 0.020541 | 0.0 | 3.15 Comm | 0.018621 | 0.018621 | 0.018621 | 0.0 | 2.85 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.10 Other | | 0.05645 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 843636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843636 -389.18372 -389.18372 215.96222 106.52972 160.97409 380.38285 -389.18372 0 843700 -389.18856 -389.18856 -0.8819926 0.9986467 -1.4380456 -2.2065789 -389.18856 0 843800 -389.18865 -389.18865 0.022161643 0.068944861 0.089418882 -0.091878815 -389.18865 0 843900 -389.18865 -389.18865 0.24891824 -0.022499679 0.22909786 0.54015655 -389.18865 0 844000 -389.18865 -389.18865 0.0095503489 0.022564292 0.0087448774 -0.0026581231 -389.18865 0 844100 -389.18865 -389.18865 -0.065143901 -0.030848164 -0.093744877 -0.070838663 -389.18865 0 844200 -389.18865 -389.18865 -0.00048374116 0.0043856275 0.0045203313 -0.010357182 -389.18865 0 844300 -389.18865 -389.18865 6.5615338e-05 -0.00084481597 0.001354877 -0.00031321506 -389.18865 0 844400 -389.18865 -389.18865 0.00025037277 0.00027438736 0.00023602637 0.00024070458 -389.18865 0 844500 -389.18865 -389.18865 -1.6873599e-07 -2.7913819e-07 2.2325512e-07 -4.5032489e-07 -389.18865 0 844574 -389.18865 -389.18865 1.5263984e-09 -1.2256285e-09 9.4240676e-10 4.8624169e-09 -389.18865 0 Loop time of 0.995563 on 1 procs for 938 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 = -389.183718159 -389.188653549 -389.188653549 Force two-norm initial, final = 0.550815 8.68017e-12 Force max component initial, final = 0.45899 5.86725e-12 Final line search alpha, max atom move = 1 5.86725e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84443 | 0.84443 | 0.84443 | 0.0 | 84.82 Neigh | 0.03475 | 0.03475 | 0.03475 | 0.0 | 3.49 Comm | 0.028938 | 0.028938 | 0.028938 | 0.0 | 2.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.09 Other | | 0.08635 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 844574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844574 -389.1108 -389.1108 278.09391 169.45325 178.55313 486.27535 -389.1108 0 844600 -389.11747 -389.11747 -182.24428 -190.1308 -218.90389 -137.69814 -389.11747 0 844700 -389.11835 -389.11835 6.4312811 6.6466766 4.3386524 8.3085144 -389.11835 0 844800 -389.11837 -389.11837 3.4018393 -0.36813372 6.7173046 3.856347 -389.11837 0 844900 -389.11837 -389.11837 0.023507417 0.049261032 0.009419111 0.011842109 -389.11837 0 844960 -389.11837 -389.11837 0.0058515511 -0.0032069289 0.01159081 0.0091707717 -389.11837 0 Loop time of 0.462237 on 1 procs for 386 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 = -389.110798678 -389.11837407 -389.11837407 Force two-norm initial, final = 0.696136 2.07276e-05 Force max component initial, final = 0.58705 1.39998e-05 Final line search alpha, max atom move = 1 1.39998e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35789 | 0.35789 | 0.35789 | 0.0 | 77.43 Neigh | 0.052126 | 0.052126 | 0.052126 | 0.0 | 11.28 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 3.24 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.09 Other | | 0.03675 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 844960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844960 -389.04883 -389.04883 334.05457 239.35207 186.36012 576.45153 -389.04883 0 845000 -389.05812 -389.05812 9.9997919 19.22079 -5.0808845 15.85947 -389.05812 0 845100 -389.05899 -389.05899 3.4970597 3.3598683 3.6222205 3.5090903 -389.05899 0 845200 -389.059 -389.059 0.010530833 -1.2726066 0.4766996 0.82749948 -389.059 0 845300 -389.059 -389.059 0.84659433 2.0076771 -0.81501304 1.3471189 -389.059 0 845400 -389.059 -389.059 -0.17242844 -0.023244892 -0.21164738 -0.28239305 -389.059 0 845500 -389.059 -389.059 -0.19879537 0.0013135879 -0.42964489 -0.16805479 -389.059 0 845583 -389.059 -389.059 0.012471975 0.0070864959 0.01994168 0.010387748 -389.059 0 Loop time of 0.717354 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04882834 -389.059001683 -389.059001683 Force two-norm initial, final = 0.824487 6.17442e-05 Force max component initial, final = 0.696377 2.4108e-05 Final line search alpha, max atom move = 1 2.4108e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57972 | 0.57972 | 0.57972 | 0.0 | 80.81 Neigh | 0.055004 | 0.055004 | 0.055004 | 0.0 | 7.67 Comm | 0.02185 | 0.02185 | 0.02185 | 0.0 | 3.05 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.10 Other | | 0.0599 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 845583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845583 -389.00683 -389.00683 372.47918 304.05286 180.82381 632.56086 -389.00683 0 845600 -389.01568 -389.01568 -103.55364 -135.08419 -235.80406 60.227325 -389.01568 0 845700 -389.01839 -389.01839 -4.7392527 -7.617201 -14.24923 7.6486724 -389.01839 0 845800 -389.01842 -389.01842 0.36521643 0.36624217 0.34288102 0.38652609 -389.01842 0 845900 -389.01842 -389.01842 -0.0014653115 0.053945794 -0.0075608924 -0.050780836 -389.01842 0 846000 -389.01842 -389.01842 0.00056899828 -0.0080606238 0.0024306217 0.007336997 -389.01842 0 846003 -389.01842 -389.01842 -0.000283158 0.0030922473 -0.009028651 0.0050869297 -389.01842 0 Loop time of 0.475835 on 1 procs for 420 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 = -389.006828516 -389.018417091 -389.018417091 Force two-norm initial, final = 0.910479 1.3152e-05 Force max component initial, final = 0.764798 1.09264e-05 Final line search alpha, max atom move = 1 1.09264e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38939 | 0.38939 | 0.38939 | 0.0 | 81.83 Neigh | 0.031576 | 0.031576 | 0.031576 | 0.0 | 6.64 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 3.08 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.09 Other | | 0.03968 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 846003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846003 -389.01599 -389.01599 47.70211 14.358864 44.450933 84.296531 -389.01599 0 846100 -389.01613 -389.01613 -0.79976287 -0.23606478 0.52743903 -2.6906629 -389.01613 0 846200 -389.01613 -389.01613 -0.0046417812 -3.7486153e-05 -0.052053631 0.038165774 -389.01613 0 846300 -389.01613 -389.01613 7.3258514e-06 -0.0026997191 0.0052247496 -0.002503053 -389.01613 0 846400 -389.01613 -389.01613 -2.1198936e-05 0.00010255981 0.0013455508 -0.0015117074 -389.01613 0 846500 -389.01613 -389.01613 -2.5377106e-07 -1.3882753e-06 -4.2605932e-07 1.0530214e-06 -389.01613 0 846600 -389.01613 -389.01613 1.056614e-08 9.7706454e-09 9.0353832e-09 1.2892392e-08 -389.01613 0 846604 -389.01613 -389.01613 5.2190134e-10 2.1832573e-09 1.6061275e-09 -2.2236807e-09 -389.01613 0 Loop time of 0.653538 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01599446 -389.016133726 -389.016133726 Force two-norm initial, final = 0.118905 7.5427e-12 Force max component initial, final = 0.102014 2.69105e-12 Final line search alpha, max atom move = 1 2.69105e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55751 | 0.55751 | 0.55751 | 0.0 | 85.31 Neigh | 0.018788 | 0.018788 | 0.018788 | 0.0 | 2.87 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 2.89 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05758 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 846604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846604 -388.98845 -388.98845 387.74158 351.50488 166.29086 645.429 -388.98845 0 846700 -388.99921 -388.99921 -8.1025846 -26.898684 13.676148 -11.085218 -388.99921 0 846800 -388.99934 -388.99934 -0.57249589 -0.1236242 -0.85169786 -0.74216559 -388.99934 0 846900 -388.99935 -388.99935 -2.7884064 -2.488416 -2.4330588 -3.4437444 -388.99935 0 847000 -388.99936 -388.99936 0.94489046 -1.9598792 3.3379703 1.4565803 -388.99936 0 847100 -388.99936 -388.99936 0.59742227 1.5236246 0.12922439 0.13941787 -388.99936 0 847200 -388.99936 -388.99936 0.0019721835 0.0009206886 0.0085389837 -0.003543122 -388.99936 0 847300 -388.99936 -388.99936 -0.0012066159 -0.00076859421 -5.5593842e-06 -0.0028456941 -388.99936 0 847400 -388.99936 -388.99936 6.7254209e-06 1.315463e-05 -6.0794127e-07 7.6295737e-06 -388.99936 0 847500 -388.99936 -388.99936 -6.5703033e-10 2.3583324e-10 8.3971785e-10 -3.0466421e-09 -388.99936 0 847525 -388.99936 -388.99936 4.09123e-09 2.14888e-08 8.2450673e-09 -1.7460178e-08 -388.99936 0 Loop time of 1.03289 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 = -388.988454087 -388.999359497 -388.999359497 Force two-norm initial, final = 0.940503 3.51463e-11 Force max component initial, final = 0.781175 2.60284e-11 Final line search alpha, max atom move = 1 2.60284e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85468 | 0.85468 | 0.85468 | 0.0 | 82.75 Neigh | 0.055383 | 0.055383 | 0.055383 | 0.0 | 5.36 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 3.03 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.09 Other | | 0.09033 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 847525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847525 -388.99288 -388.99288 363.22344 360.11841 135.17936 594.37255 -388.99288 0 847600 -389.00086 -389.00086 -4.6853252 -4.1011381 -5.9346589 -4.0201786 -389.00086 0 847700 -389.00103 -389.00103 2.2873749 1.8962688 0.23014906 4.7357067 -389.00103 0 847800 -389.00104 -389.00104 2.4174684 1.752396 -1.405811 6.9058201 -389.00104 0 847900 -389.00104 -389.00104 -7.0211274 -16.692487 -15.684398 11.313504 -389.00104 0 848000 -389.00104 -389.00104 0.098943599 0.12600394 0.053125183 0.11770168 -389.00104 0 848100 -389.00104 -389.00104 0.018902174 0.022682865 0.018896884 0.015126772 -389.00104 0 848166 -389.00104 -389.00104 0.0025234328 -0.00044852365 0.011977869 -0.0039590473 -389.00104 0 Loop time of 0.7242 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 = -388.992878259 -389.001044289 -389.001044289 Force two-norm initial, final = 0.879618 2.40392e-05 Force max component initial, final = 0.720043 1.45246e-05 Final line search alpha, max atom move = 1 1.45246e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59307 | 0.59307 | 0.59307 | 0.0 | 81.89 Neigh | 0.045851 | 0.045851 | 0.045851 | 0.0 | 6.33 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 3.07 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.06223 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 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 : 848166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848166 -389.00925 -389.00925 313.23835 334.48793 100.45819 504.76893 -389.00925 0 848200 -389.01367 -389.01367 -45.113466 -24.439222 31.28448 -142.18566 -389.01367 0 848300 -389.01438 -389.01438 -0.98880561 0.96582027 3.1277209 -7.059958 -389.01438 0 848400 -389.01438 -389.01438 -1.1376891 -1.6035636 -0.98182841 -0.82767532 -389.01438 0 848500 -389.01438 -389.01438 -1.0049082 -2.5207474 0.14210047 -0.63607769 -389.01438 0 848600 -389.01438 -389.01438 0.008775184 0.035729035 -0.043006186 0.033602703 -389.01438 0 848700 -389.01438 -389.01438 9.7068073e-05 -0.00086443782 0.0012523224 -9.6680371e-05 -389.01438 0 848800 -389.01438 -389.01438 3.1494303e-07 5.8097431e-07 -7.8287883e-07 1.1467336e-06 -389.01438 0 848900 -389.01438 -389.01438 1.0375783e-07 1.1892996e-07 1.0201085e-07 9.033269e-08 -389.01438 0 848945 -389.01438 -389.01438 -1.1870314e-07 -1.0300352e-07 -4.9107253e-08 -2.0399865e-07 -389.01438 0 Loop time of 0.839669 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009249027 -389.014384393 -389.014384393 Force two-norm initial, final = 0.760072 2.86924e-10 Force max component initial, final = 0.611976 2.47331e-10 Final line search alpha, max atom move = 1 2.47331e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69143 | 0.69143 | 0.69143 | 0.0 | 82.35 Neigh | 0.048551 | 0.048551 | 0.048551 | 0.0 | 5.78 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 3.15 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.10 Other | | 0.0723 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 848945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848945 -389.02963 -389.02963 248.01078 282.58609 66.982671 394.46359 -389.02963 0 849000 -389.0323 -389.0323 16.026414 9.6196751 22.144432 16.315134 -389.0323 0 849100 -389.03239 -389.03239 -0.47523079 1.8019898 -4.0041075 0.77642533 -389.03239 0 849200 -389.0324 -389.0324 -0.21490349 -0.20456466 -0.18332539 -0.25682044 -389.0324 0 849300 -389.0324 -389.0324 0.0080225445 -0.022301535 -0.018285355 0.064654524 -389.0324 0 849400 -389.0324 -389.0324 0.025574769 0.025870553 0.028195328 0.022658426 -389.0324 0 849500 -389.0324 -389.0324 0.0010390896 0.0029074421 0.011378811 -0.011168984 -389.0324 0 849508 -389.0324 -389.0324 -0.0013574071 -0.0028459695 -0.0037046503 0.0024783985 -389.0324 0 Loop time of 0.671376 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029629676 -389.032397548 -389.032397548 Force two-norm initial, final = 0.605166 8.31977e-06 Force max component initial, final = 0.478535 4.49701e-06 Final line search alpha, max atom move = 1 4.49701e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54002 | 0.54002 | 0.54002 | 0.0 | 80.43 Neigh | 0.051173 | 0.051173 | 0.051173 | 0.0 | 7.62 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 3.14 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.05835 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 89 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 : 849508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849508 -389.04815 -389.04815 175.20125 213.65761 36.889632 275.05651 -389.04815 0 849600 -389.04934 -389.04934 7.2955647 -3.191226 9.4720679 15.605852 -389.04934 0 849700 -389.04938 -389.04938 -0.87514377 -0.3109723 -1.5885534 -0.72590564 -389.04938 0 849800 -389.04938 -389.04938 -0.76927976 -0.21808358 -0.97623501 -1.1135207 -389.04938 0 849900 -389.04938 -389.04938 0.01342266 -0.10809806 0.1123858 0.035980236 -389.04938 0 850000 -389.04938 -389.04938 0.00019859001 -0.00014185527 -0.00033893392 0.0010765592 -389.04938 0 850100 -389.04938 -389.04938 7.424167e-06 -3.1266125e-06 2.4554065e-05 8.4504854e-07 -389.04938 0 850200 -389.04938 -389.04938 -2.2816987e-07 -2.3465516e-07 -2.344268e-07 -2.1542765e-07 -389.04938 0 850300 -389.04938 -389.04938 -4.7050579e-08 -5.4433166e-08 -4.7439804e-08 -3.9278767e-08 -389.04938 0 850326 -389.04938 -389.04938 1.7307935e-09 1.5219754e-09 -2.0530741e-09 5.723479e-09 -389.04938 0 Loop time of 0.931689 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 = -389.048148861 -389.049384238 -389.049384238 Force two-norm initial, final = 0.432087 1.0058e-11 Force max component initial, final = 0.333825 6.94649e-12 Final line search alpha, max atom move = 1 6.94649e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76629 | 0.76629 | 0.76629 | 0.0 | 82.25 Neigh | 0.05398 | 0.05398 | 0.05398 | 0.0 | 5.79 Comm | 0.028725 | 0.028725 | 0.028725 | 0.0 | 3.08 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.09 Other | | 0.08164 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 850326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850326 -389.06089 -389.06089 102.94483 138.48387 10.877264 159.47337 -389.06089 0 850400 -389.06127 -389.06127 -4.6234737 -5.0437043 -2.6570009 -6.169716 -389.06127 0 850500 -389.06129 -389.06129 1.0079021 1.3175611 0.58696446 1.1191807 -389.06129 0 850600 -389.06129 -389.06129 0.011837815 0.011468594 0.011526179 0.012518671 -389.06129 0 850700 -389.06129 -389.06129 2.1366976e-05 4.5328105e-05 4.2937102e-05 -2.4164278e-05 -389.06129 0 850800 -389.06129 -389.06129 -1.9809761e-09 -1.6372606e-08 -1.4719679e-08 2.5149356e-08 -389.06129 0 850900 -389.06129 -389.06129 6.7461823e-08 4.3628331e-08 7.4869033e-08 8.3888104e-08 -389.06129 0 851000 -389.06129 -389.06129 3.3209185e-09 3.7236238e-09 1.7208191e-09 4.5183126e-09 -389.06129 0 851064 -389.06129 -389.06129 -9.7924099e-10 -1.0502486e-09 -1.0289085e-09 -8.585658e-10 -389.06129 0 Loop time of 0.808245 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060885764 -389.061285986 -389.061285986 Force two-norm initial, final = 0.260587 2.38732e-12 Force max component initial, final = 0.193602 1.27507e-12 Final line search alpha, max atom move = 1 1.27507e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68513 | 0.68513 | 0.68513 | 0.0 | 84.77 Neigh | 0.02581 | 0.02581 | 0.02581 | 0.0 | 3.19 Comm | 0.023668 | 0.023668 | 0.023668 | 0.0 | 2.93 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.07265 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 851064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851064 -389.06565 -389.06565 34.590785 62.840751 -12.036483 52.968085 -389.06565 0 851100 -389.06569 -389.06569 -0.38668662 -0.13119417 -1.5553977 0.52653198 -389.06569 0 851200 -389.06569 -389.06569 -0.58565703 -0.78754856 -1.4684796 0.49905704 -389.06569 0 851300 -389.06569 -389.06569 -0.52263429 -0.19836481 -0.44617986 -0.92335819 -389.06569 0 851400 -389.06569 -389.06569 -0.28700444 -0.17386748 -0.18328576 -0.50386008 -389.06569 0 851500 -389.06569 -389.06569 -0.0057098881 -0.0052804906 -0.0067050662 -0.0051441076 -389.06569 0 851600 -389.06569 -389.06569 -0.0003233057 -0.0024394167 0.0019991318 -0.00052963214 -389.06569 0 851700 -389.06569 -389.06569 -0.0007128015 -0.00056805235 -0.00080980004 -0.00076055212 -389.06569 0 851800 -389.06569 -389.06569 -2.1020091e-08 -2.2390042e-06 -2.3336952e-06 4.5096391e-06 -389.06569 0 851900 -389.06569 -389.06569 -2.2398307e-08 -1.1528907e-07 2.650127e-08 2.1592875e-08 -389.06569 0 851967 -389.06569 -389.06569 -9.1954659e-10 3.5911507e-09 -1.8392522e-09 -4.5105383e-09 -389.06569 0 Loop time of 0.98049 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 = -389.065646912 -389.065692281 -389.065692281 Force two-norm initial, final = 0.101925 1.24335e-11 Force max component initial, final = 0.0763013 5.47673e-12 Final line search alpha, max atom move = 1 5.47673e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84966 | 0.84966 | 0.84966 | 0.0 | 86.66 Neigh | 0.01173 | 0.01173 | 0.01173 | 0.0 | 1.20 Comm | 0.028005 | 0.028005 | 0.028005 | 0.0 | 2.86 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.10 Other | | 0.08996 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 851967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851967 -389.06164 -389.06164 -31.567233 -12.725989 -33.586851 -48.38886 -389.06164 0 852000 -389.06167 -389.06167 -4.3968258 -5.259766 -0.59329023 -7.3374212 -389.06167 0 852100 -389.06167 -389.06167 0.012533676 0.026555519 0.016538376 -0.0054928657 -389.06167 0 852200 -389.06167 -389.06167 0.082113029 0.09702331 0.060902878 0.088412899 -389.06167 0 852240 -389.06167 -389.06167 0.028585767 0.043287828 -0.010185065 0.052654538 -389.06167 0 Loop time of 0.295927 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061636864 -389.061673159 -389.061673159 Force two-norm initial, final = 0.0743993 8.52946e-05 Force max component initial, final = 0.0587569 6.39362e-05 Final line search alpha, max atom move = 1 6.39362e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25098 | 0.25098 | 0.25098 | 0.0 | 84.81 Neigh | 0.0094738 | 0.0094738 | 0.0094738 | 0.0 | 3.20 Comm | 0.0086763 | 0.0086763 | 0.0086763 | 0.0 | 2.93 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.09 Other | | 0.02645 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 852240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852240 -389.04935 -389.04935 -97.491312 -88.033519 -55.510476 -148.92994 -389.04935 0 852300 -389.04969 -389.04969 -15.71364 3.7795757 -15.118401 -35.802095 -389.04969 0 852400 -389.04971 -389.04971 -0.042170892 0.091978666 0.17683647 -0.39532781 -389.04971 0 852500 -389.04971 -389.04971 0.00066345073 -0.0012785652 -0.00061575186 0.0038846693 -389.04971 0 852600 -389.04971 -389.04971 -0.00025377537 -0.00018354689 -0.00031678352 -0.00026099569 -389.04971 0 852607 -389.04971 -389.04971 1.2392438e-07 3.319132e-05 -5.3264478e-05 2.0444931e-05 -389.04971 0 Loop time of 0.403212 on 1 procs for 367 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 = -389.049353994 -389.04971065 -389.04971065 Force two-norm initial, final = 0.224462 4.67723e-07 Force max component initial, final = 0.180831 9.93137e-08 Final line search alpha, max atom move = 1 9.93137e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33411 | 0.33411 | 0.33411 | 0.0 | 82.86 Neigh | 0.022179 | 0.022179 | 0.022179 | 0.0 | 5.50 Comm | 0.012079 | 0.012079 | 0.012079 | 0.0 | 3.00 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.10 Other | | 0.03436 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 852607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852607 -389.03068 -389.03068 -165.326 -163.1029 -79.524993 -253.3501 -389.03068 0 852700 -389.03177 -389.03177 4.2334152 4.2868533 6.2291576 2.1842348 -389.03177 0 852800 -389.03179 -389.03179 -0.084209699 -0.1210461 0.083292463 -0.21487546 -389.03179 0 852900 -389.03179 -389.03179 -0.0047548456 0.196048 -0.096038823 -0.11427371 -389.03179 0 853000 -389.03179 -389.03179 0.0010116478 0.0012119199 0.00071242211 0.0011106015 -389.03179 0 853100 -389.03179 -389.03179 4.2484494e-07 -1.8245261e-05 3.9221042e-06 1.5597692e-05 -389.03179 0 853200 -389.03179 -389.03179 7.0990077e-08 2.9841306e-07 6.0652934e-10 -8.6049358e-08 -389.03179 0 853270 -389.03179 -389.03179 -4.1790549e-09 -2.3779425e-09 -8.0294772e-09 -2.1297449e-09 -389.03179 0 Loop time of 0.698041 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 = -389.030679722 -389.031785735 -389.031785735 Force two-norm initial, final = 0.384846 1.40389e-11 Force max component initial, final = 0.307571 9.74462e-12 Final line search alpha, max atom move = 1 9.74462e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59238 | 0.59238 | 0.59238 | 0.0 | 84.86 Neigh | 0.023943 | 0.023943 | 0.023943 | 0.0 | 3.43 Comm | 0.020399 | 0.020399 | 0.020399 | 0.0 | 2.92 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.09 Other | | 0.06056 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 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 : 853270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853270 -389.00913 -389.00913 -236.16047 -236.48983 -106.97585 -365.01574 -389.00913 0 853300 -389.01143 -389.01143 -60.338849 -28.327028 -155.68158 2.9920577 -389.01143 0 853400 -389.01165 -389.01165 -1.7160836 -0.9154834 1.1329449 -5.3657122 -389.01165 0 853500 -389.01165 -389.01165 -1.295906 -0.56901538 -2.5021891 -0.81651348 -389.01165 0 853600 -389.01165 -389.01165 -0.50805644 -0.1751794 -0.97194632 -0.37704361 -389.01165 0 853700 -389.01165 -389.01165 0.050869454 0.071571248 0.042983028 0.038054086 -389.01165 0 853800 -389.01165 -389.01165 0.0005077893 -0.014005167 0.0093421273 0.0061864075 -389.01165 0 853900 -389.01165 -389.01165 -0.0043879151 -0.0047087088 -0.005470402 -0.0029846346 -389.01165 0 854000 -389.01165 -389.01165 8.0134857e-06 2.6167558e-05 -1.0931271e-05 8.8041702e-06 -389.01165 0 854100 -389.01165 -389.01165 1.29392e-09 -1.9767698e-09 1.8773922e-09 3.9811376e-09 -389.01165 0 854158 -389.01165 -389.01165 6.4969085e-09 4.593412e-10 3.2734512e-09 1.5757933e-08 -389.01165 0 Loop time of 0.982247 on 1 procs for 888 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00912962 -389.011654896 -389.011654896 Force two-norm initial, final = 0.553126 2.15233e-11 Force max component initial, final = 0.443009 1.91244e-11 Final line search alpha, max atom move = 1 1.91244e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83365 | 0.83365 | 0.83365 | 0.0 | 84.87 Neigh | 0.030327 | 0.030327 | 0.030327 | 0.0 | 3.09 Comm | 0.028879 | 0.028879 | 0.028879 | 0.0 | 2.94 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.10 Other | | 0.08825 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 854158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854158 -388.99034 -388.99034 -307.80473 -302.37379 -137.43891 -483.6015 -388.99034 0 854200 -388.99487 -388.99487 -15.004805 3.0668064 -3.0287619 -45.05246 -388.99487 0 854300 -388.9953 -388.9953 14.487537 9.9009142 23.20438 10.357317 -388.9953 0 854400 -388.99532 -388.99532 -0.30370781 -0.37028538 -0.31970471 -0.22113333 -388.99532 0 854500 -388.99532 -388.99532 -0.13930526 -0.044679087 -0.33038274 -0.042853968 -388.99532 0 854600 -388.99532 -388.99532 -0.01695616 -0.6472563 0.19423474 0.40215309 -388.99532 0 854700 -388.99532 -388.99532 -0.010558555 -0.0092632676 -0.010068481 -0.012343916 -388.99532 0 854786 -388.99532 -388.99532 -1.8544196e-05 4.6949462e-05 -0.00046287998 0.00036029793 -388.99532 0 Loop time of 0.730081 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990337765 -388.99531763 -388.99531763 Force two-norm initial, final = 0.724849 7.15904e-07 Force max component initial, final = 0.58667 5.611e-07 Final line search alpha, max atom move = 1 5.611e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58516 | 0.58516 | 0.58516 | 0.0 | 80.15 Neigh | 0.060295 | 0.060295 | 0.060295 | 0.0 | 8.26 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 3.13 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.10 Other | | 0.06093 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 854786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854786 -388.98261 -388.98261 -375.57729 -352.39242 -169.38286 -604.95659 -388.98261 0 854800 -388.98855 -388.98855 378.50593 476.77682 87.214322 571.52665 -388.98855 0 854900 -388.99136 -388.99136 11.580671 17.157866 7.3414094 10.242736 -388.99136 0 855000 -388.99137 -388.99137 0.30651342 2.5597342 -4.3621983 2.7220044 -388.99137 0 855100 -388.99137 -388.99137 0.0055038394 -0.016856106 -0.063135587 0.096503212 -388.99137 0 855200 -388.99138 -388.99138 -0.0092704372 -0.020559971 -0.068461278 0.061209938 -388.99138 0 855293 -388.99138 -388.99138 0.00065810272 0.00067910785 0.00047644795 0.00081875234 -388.99138 0 Loop time of 0.581756 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 = -388.982614282 -388.991375017 -388.991375017 Force two-norm initial, final = 0.89082 2.7664e-06 Force max component initial, final = 0.733406 9.92598e-07 Final line search alpha, max atom move = 1 9.92598e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47544 | 0.47544 | 0.47544 | 0.0 | 81.73 Neigh | 0.038598 | 0.038598 | 0.038598 | 0.0 | 6.63 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.06 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.09 Other | | 0.04933 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 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 : 855293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855293 -388.99672 -388.99672 -432.48045 -377.74196 -200.15898 -719.5404 -388.99672 0 855300 -389.00321 -389.00321 -22.616529 8.2742986 -25.945224 -50.178661 -389.00321 0 855400 -389.00981 -389.00981 -28.737136 -6.8607454 -77.773469 -1.5771919 -389.00981 0 855500 -389.01001 -389.01001 2.9336906 15.621223 -12.916263 6.0961115 -389.01001 0 855600 -389.01006 -389.01006 1.6568933 0.94218336 2.1725255 1.855971 -389.01006 0 855700 -389.01006 -389.01006 -0.13318294 -0.19762049 0.24521636 -0.44714469 -389.01006 0 855800 -389.01006 -389.01006 -0.0054225092 -0.0049617453 -0.0028269741 -0.0084788083 -389.01006 0 855823 -389.01006 -389.01006 -0.0065818606 -0.0011298972 -0.017419229 -0.0011964558 -389.01006 0 Loop time of 0.649048 on 1 procs for 530 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 = -388.996724845 -389.01006329 -389.01006329 Force two-norm initial, final = 1.03652 2.17113e-05 Force max component initial, final = 0.871523 2.10725e-05 Final line search alpha, max atom move = 1 2.10725e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50085 | 0.50085 | 0.50085 | 0.0 | 77.17 Neigh | 0.073658 | 0.073658 | 0.073658 | 0.0 | 11.35 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 3.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.05268 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 146 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 : 855823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855823 -389.04254 -389.04254 -464.8894 -368.17621 -222.85598 -803.63601 -389.04254 0 855900 -389.0581 -389.0581 -5.9064137 -11.44383 -8.5646322 2.2892208 -389.0581 0 856000 -389.05891 -389.05891 4.8298085 8.5311566 4.4659256 1.4923433 -389.05891 0 856100 -389.05894 -389.05894 3.2968145 2.2830818 0.51518737 7.0921744 -389.05894 0 856200 -389.05895 -389.05895 1.1679257 13.286555 -5.4833375 -4.2994409 -389.05895 0 856300 -389.05895 -389.05895 0.41890592 0.24100446 0.43923281 0.57648048 -389.05895 0 856400 -389.05896 -389.05896 1.0278506 0.57901282 1.2137527 1.2907864 -389.05896 0 856500 -389.05896 -389.05896 0.86684851 1.259482 0.90524128 0.43582229 -389.05896 0 856600 -389.05896 -389.05896 -0.021267299 -0.019805186 -0.01601181 -0.0279849 -389.05896 0 856700 -389.05896 -389.05896 -3.0627272e-05 -3.6447735e-05 -0.00026877719 0.00021334311 -389.05896 0 856703 -389.05896 -389.05896 -2.7013668e-05 -8.8942319e-05 -4.4164981e-06 1.2317813e-05 -389.05896 0 Loop time of 1.01237 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042538751 -389.058956114 -389.058956114 Force two-norm initial, final = 1.13082 5.6385e-07 Force max component initial, final = 0.972264 1.16122e-07 Final line search alpha, max atom move = 1 1.16122e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80885 | 0.80885 | 0.80885 | 0.0 | 79.90 Neigh | 0.086661 | 0.086661 | 0.086661 | 0.0 | 8.56 Comm | 0.031894 | 0.031894 | 0.031894 | 0.0 | 3.15 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.09 Other | | 0.08386 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 180 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 : 856703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856703 -389.12139 -389.12139 -459.28394 -321.24994 -228.17118 -828.43071 -389.12139 0 856800 -389.13679 -389.13679 2.0142463 -7.4191189 2.3937797 11.068078 -389.13679 0 856900 -389.13715 -389.13715 3.0453002 2.9524972 2.6236097 3.5597937 -389.13715 0 857000 -389.13717 -389.13717 0.11314327 -1.1355068 2.0415564 -0.56661978 -389.13717 0 857100 -389.13717 -389.13717 -0.00034638913 -0.00079428767 -0.00066053956 0.00041565985 -389.13717 0 857152 -389.13717 -389.13717 -0.0041784994 -0.003349658 -0.0041176081 -0.0050682322 -389.13717 0 Loop time of 0.551815 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121393527 -389.137170722 -389.137170722 Force two-norm initial, final = 1.13973 8.88043e-06 Force max component initial, final = 1.00102 6.12512e-06 Final line search alpha, max atom move = 1 6.12512e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42748 | 0.42748 | 0.42748 | 0.0 | 77.47 Neigh | 0.061306 | 0.061306 | 0.061306 | 0.0 | 11.11 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 3.28 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.08 Other | | 0.04441 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 124 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 : 857152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857152 -389.22268 -389.22268 -418.12863 -253.02092 -213.4575 -787.90748 -389.22268 0 857200 -389.23427 -389.23427 62.658111 3.4269424 12.375929 172.17146 -389.23427 0 857300 -389.23504 -389.23504 -5.9951388 -3.8026762 -3.9074563 -10.275284 -389.23504 0 857400 -389.23505 -389.23505 0.31193801 0.11600497 0.36442254 0.45538652 -389.23505 0 857500 -389.23505 -389.23505 -0.026235756 -0.12043847 0.12134667 -0.07961547 -389.23505 0 857600 -389.23505 -389.23505 -0.00014852866 5.7875755e-05 -0.00029560848 -0.00020785327 -389.23505 0 857700 -389.23505 -389.23505 0.00011588117 -0.00045709651 0.00060031886 0.00020442117 -389.23505 0 857765 -389.23505 -389.23505 1.7958615e-06 3.3579977e-07 4.2934217e-06 7.5836294e-07 -389.23505 0 Loop time of 0.752162 on 1 procs for 613 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 = -389.222676266 -389.235048292 -389.235048292 Force two-norm initial, final = 1.0629 3.78471e-08 Force max component initial, final = 0.950978 8.59493e-09 Final line search alpha, max atom move = 1 8.59493e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59033 | 0.59033 | 0.59033 | 0.0 | 78.48 Neigh | 0.074672 | 0.074672 | 0.074672 | 0.0 | 9.93 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.25 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.06189 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 145 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 : 857765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857765 -389.33087 -389.33087 -357.61583 -187.42675 -184.15118 -701.26957 -389.33087 0 857800 -389.33809 -389.33809 43.229654 19.247536 75.132106 35.309321 -389.33809 0 857900 -389.33929 -389.33929 -6.2944541 -1.5602903 -7.4255276 -9.8975442 -389.33929 0 858000 -389.33932 -389.33932 6.0354668 4.2843628 4.0867049 9.7353328 -389.33932 0 858100 -389.33933 -389.33933 1.5463939 3.1629604 -1.0349708 2.5111921 -389.33933 0 858200 -389.33933 -389.33933 -0.038322234 -0.14663078 0.023822263 0.0078418144 -389.33933 0 858300 -389.33933 -389.33933 -0.02436107 -0.022919175 -0.017913678 -0.032250357 -389.33933 0 858400 -389.33933 -389.33933 -3.8638519e-05 -0.00014339735 -0.00016281747 0.00019029926 -389.33933 0 858500 -389.33933 -389.33933 -5.377218e-06 -6.1117565e-06 -4.2794712e-06 -5.7404263e-06 -389.33933 0 858600 -389.33933 -389.33933 4.4334019e-08 5.7941147e-08 1.8222135e-08 5.6838776e-08 -389.33933 0 858665 -389.33933 -389.33933 7.903772e-09 -1.249105e-08 1.3321639e-08 2.2880727e-08 -389.33933 0 Loop time of 1.04119 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33086863 -389.339330736 -389.339330736 Force two-norm initial, final = 0.931514 3.66661e-11 Force max component initial, final = 0.845646 2.75979e-11 Final line search alpha, max atom move = 1 2.75979e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85792 | 0.85792 | 0.85792 | 0.0 | 82.40 Neigh | 0.061663 | 0.061663 | 0.061663 | 0.0 | 5.92 Comm | 0.031676 | 0.031676 | 0.031676 | 0.0 | 3.04 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.09 Other | | 0.08879 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 858665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858665 -389.43257 -389.43257 -293.50463 -140.99212 -147.54968 -591.97211 -389.43257 0 858700 -389.43725 -389.43725 -119.8204 -165.50971 -133.11093 -60.840565 -389.43725 0 858800 -389.4378 -389.4378 -2.388392 -2.9340192 -2.0044107 -2.2267462 -389.4378 0 858900 -389.43781 -389.43781 -1.7327025 -1.4551673 -2.8805221 -0.86241802 -389.43781 0 859000 -389.43782 -389.43782 -1.5808337 -1.2906925 -2.8259522 -0.62585659 -389.43782 0 859100 -389.43783 -389.43783 0.18443501 0.49167788 0.68675561 -0.62512847 -389.43783 0 859200 -389.43783 -389.43783 0.18533855 0.33945043 0.42485184 -0.20828662 -389.43783 0 859300 -389.43783 -389.43783 -0.29348291 -0.1597074 -0.59887671 -0.12186462 -389.43783 0 859400 -389.43783 -389.43783 0.00096735874 0.022292815 -0.0099437989 -0.0094469402 -389.43783 0 859500 -389.43783 -389.43783 0.00023914345 0.00020254009 0.00027014577 0.00024474449 -389.43783 0 859600 -389.43783 -389.43783 2.3652368e-06 1.4684695e-06 3.467958e-06 2.1592831e-06 -389.43783 0 859700 -389.43783 -389.43783 4.8084987e-08 5.8966691e-08 4.9157791e-08 3.613048e-08 -389.43783 0 859763 -389.43783 -389.43783 -1.8763551e-09 -5.4723756e-09 -1.8053334e-09 1.6486436e-09 -389.43783 0 Loop time of 1.2947 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 = -389.432573506 -389.437825414 -389.437825414 Force two-norm initial, final = 0.778026 9.07291e-12 Force max component initial, final = 0.713367 6.58996e-12 Final line search alpha, max atom move = 1 6.58996e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 82.37 Neigh | 0.072848 | 0.072848 | 0.072848 | 0.0 | 5.63 Comm | 0.039751 | 0.039751 | 0.039751 | 0.0 | 3.07 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.10 Other | | 0.1142 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859763 -389.51854 -389.51854 -234.82952 -119.59526 -109.00156 -475.89175 -389.51854 0 859800 -389.52131 -389.52131 -69.918907 -87.855922 -45.509686 -76.391115 -389.52131 0 859900 -389.52149 -389.52149 -2.9738049 -4.7761415 -4.5946787 0.44940542 -389.52149 0 860000 -389.5215 -389.5215 -3.3189046 -6.5871001 -2.2644177 -1.105196 -389.5215 0 860100 -389.5215 -389.5215 -2.7668581 -5.3508532 -1.3500374 -1.5996837 -389.5215 0 860200 -389.52152 -389.52152 0.029815503 0.062669405 0.006583706 0.020193398 -389.52152 0 860300 -389.52152 -389.52152 0.00055636856 -0.015468538 -0.011526852 0.028664495 -389.52152 0 860400 -389.52152 -389.52152 0.03848558 -0.036548062 0.045427291 0.10657751 -389.52152 0 860500 -389.52152 -389.52152 -0.0038750128 -0.049566458 -0.02382897 0.06177039 -389.52152 0 860600 -389.52152 -389.52152 -3.6452171e-06 -9.2660101e-05 0.00035592929 -0.00027420485 -389.52152 0 860700 -389.52152 -389.52152 2.9479998e-05 2.0654717e-05 1.6610459e-05 5.1174818e-05 -389.52152 0 860798 -389.52152 -389.52152 8.372017e-07 3.1906651e-08 1.5347442e-07 2.326224e-06 -389.52152 0 Loop time of 1.19472 on 1 procs for 1035 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 = -389.51854446 -389.521518922 -389.521518922 Force two-norm initial, final = 0.623001 3.29716e-09 Force max component initial, final = 0.573203 2.8024e-09 Final line search alpha, max atom move = 1 2.8024e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 84.27 Neigh | 0.045587 | 0.045587 | 0.045587 | 0.0 | 3.82 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 2.93 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.09 Other | | 0.106 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 860798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860798 -389.58335 -389.58335 -177.14896 -108.96259 -70.705847 -351.77843 -389.58335 0 860800 -389.58344 -389.58344 -21.859198 -37.620294 -45.896701 17.939402 -389.58344 0 860900 -389.58479 -389.58479 26.426913 48.619993 23.861136 6.7996098 -389.58479 0 861000 -389.5848 -389.5848 -1.483865 -2.7087949 -1.3308088 -0.41199114 -389.5848 0 861100 -389.5848 -389.5848 -0.74685429 -1.3041296 0.26329682 -1.1997301 -389.5848 0 861200 -389.5848 -389.5848 0.29329132 0.44092065 0.17057892 0.2683744 -389.5848 0 861300 -389.5848 -389.5848 -0.0012805551 -0.0069296906 0.0070371122 -0.003949087 -389.5848 0 861328 -389.5848 -389.5848 -0.0045022425 -0.00099725011 -0.0068277561 -0.0056817212 -389.5848 0 Loop time of 0.624071 on 1 procs for 530 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.583348614 -389.584796818 -389.584796818 Force two-norm initial, final = 0.463344 1.37784e-05 Force max component initial, final = 0.423561 8.21846e-06 Final line search alpha, max atom move = 1 8.21846e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50498 | 0.50498 | 0.50498 | 0.0 | 80.92 Neigh | 0.046372 | 0.046372 | 0.046372 | 0.0 | 7.43 Comm | 0.019324 | 0.019324 | 0.019324 | 0.0 | 3.10 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.0527 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 861328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861328 -389.62437 -389.62437 -113.72962 -85.501161 -33.945307 -221.74238 -389.62437 0 861400 -389.62488 -389.62488 0.23522564 -0.78124652 1.1097668 0.37715663 -389.62488 0 861500 -389.62489 -389.62489 -0.79791067 -0.98221893 -0.074868855 -1.3366442 -389.62489 0 861600 -389.62489 -389.62489 -0.3582183 -0.32417421 -0.32531694 -0.42516374 -389.62489 0 861700 -389.62489 -389.62489 0.13700334 0.13520241 0.13586319 0.13994441 -389.62489 0 861800 -389.62489 -389.62489 0.31372562 0.40785585 0.2151309 0.3181901 -389.62489 0 861900 -389.62489 -389.62489 0.015934776 -0.029799409 0.041835712 0.035768026 -389.62489 0 862000 -389.62489 -389.62489 0.0042211169 -0.005372678 0.0092471735 0.0087888552 -389.62489 0 862046 -389.62489 -389.62489 -1.84539e-05 0.00050731495 -0.0011291526 0.00056647594 -389.62489 0 Loop time of 0.812454 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 = -389.624369246 -389.624894387 -389.624894387 Force two-norm initial, final = 0.295719 7.43753e-06 Force max component initial, final = 0.266925 1.92555e-06 Final line search alpha, max atom move = 1 1.92555e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68748 | 0.68748 | 0.68748 | 0.0 | 84.62 Neigh | 0.028415 | 0.028415 | 0.028415 | 0.0 | 3.50 Comm | 0.02373 | 0.02373 | 0.02373 | 0.0 | 2.92 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.10 Other | | 0.0719 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 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 : 862046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862046 -389.64156 -389.64156 -49.160225 -51.675532 -0.90370279 -94.90144 -389.64156 0 862100 -389.64164 -389.64164 -0.69314927 3.8286398 -0.62412669 -5.2839609 -389.64164 0 862200 -389.64165 -389.64165 -0.018430188 0.3841018 -0.043928216 -0.39546415 -389.64165 0 862300 -389.64165 -389.64165 -0.40183857 -0.2636211 -0.52991588 -0.41197871 -389.64165 0 862400 -389.64165 -389.64165 -0.007870068 -0.013987235 -0.0049675481 -0.004655421 -389.64165 0 862500 -389.64165 -389.64165 0.0017696838 0.0020759243 0.0015134019 0.0017197253 -389.64165 0 862600 -389.64165 -389.64165 9.5613146e-07 1.2515796e-06 -6.5418406e-06 8.1586554e-06 -389.64165 0 862700 -389.64165 -389.64165 4.3024632e-08 -5.2286889e-08 8.2872917e-08 9.8487868e-08 -389.64165 0 862800 -389.64165 -389.64165 -8.7025979e-09 2.3045511e-09 2.5992053e-09 -3.101155e-08 -389.64165 0 862803 -389.64165 -389.64165 2.8537486e-09 -1.5299815e-09 1.8008239e-09 8.2904035e-09 -389.64165 0 Loop time of 0.813899 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.641556919 -389.641646297 -389.641646297 Force two-norm initial, final = 0.1325 1.16636e-11 Force max component initial, final = 0.114221 9.97846e-12 Final line search alpha, max atom move = 1 9.97846e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70881 | 0.70881 | 0.70881 | 0.0 | 87.09 Neigh | 0.0080023 | 0.0080023 | 0.0080023 | 0.0 | 0.98 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 2.79 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.10 Other | | 0.07341 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 862803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862803 -389.63717 -389.63717 11.596207 -14.399833 26.662775 22.525679 -389.63717 0 862900 -389.63717 -389.63717 0.38108711 -0.34490473 1.11104 0.37712608 -389.63717 0 863000 -389.63717 -389.63717 0.090836134 -0.016591664 0.21878359 0.070316482 -389.63717 0 863100 -389.63717 -389.63717 0.045718548 0.055227111 0.03601277 0.045915763 -389.63717 0 863200 -389.63717 -389.63717 0.028520428 0.04120641 0.031013463 0.013341412 -389.63717 0 863300 -389.63717 -389.63717 -6.1670604e-05 0.0003353873 -0.00012889572 -0.00039150339 -389.63717 0 863400 -389.63717 -389.63717 7.6528033e-06 -1.1177287e-05 7.897724e-06 2.6237972e-05 -389.63717 0 863500 -389.63717 -389.63717 -5.1871805e-08 -6.3919924e-08 1.0022745e-07 -1.9192294e-07 -389.63717 0 863566 -389.63717 -389.63717 -4.3385413e-09 -8.7290726e-10 -4.7441206e-09 -7.3985962e-09 -389.63717 0 Loop time of 0.811777 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 = -389.637167632 -389.637174133 -389.637174133 Force two-norm initial, final = 0.0459553 1.25911e-11 Force max component initial, final = 0.0320887 8.90417e-12 Final line search alpha, max atom move = 1 8.90417e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71127 | 0.71127 | 0.71127 | 0.0 | 87.62 Neigh | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.30 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 2.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.11 Other | | 0.07442 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 863566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863566 -389.61521 -389.61521 65.425103 21.954946 47.584083 126.73628 -389.61521 0 863600 -389.61535 -389.61535 0.81267887 3.5884861 -1.4661749 0.31572547 -389.61535 0 863700 -389.61537 -389.61537 -0.51176612 -1.0290828 -0.70043686 0.19422127 -389.61537 0 863800 -389.61537 -389.61537 -0.44276779 0.28883915 -1.1482836 -0.46885894 -389.61537 0 863900 -389.61537 -389.61537 -0.17733676 -0.34256507 -0.13389383 -0.055551383 -389.61537 0 864000 -389.61537 -389.61537 0.074736507 0.061445815 0.080238391 0.082525315 -389.61537 0 864091 -389.61537 -389.61537 -0.00016318151 0.0039982119 -0.00076467185 -0.0037230846 -389.61537 0 Loop time of 0.593338 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.615211459 -389.615365696 -389.615365696 Force two-norm initial, final = 0.168295 6.73192e-06 Force max component initial, final = 0.15253 4.8125e-06 Final line search alpha, max atom move = 1 4.8125e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50359 | 0.50359 | 0.50359 | 0.0 | 84.87 Neigh | 0.019025 | 0.019025 | 0.019025 | 0.0 | 3.21 Comm | 0.017457 | 0.017457 | 0.017457 | 0.0 | 2.94 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.09 Other | | 0.0526 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 864091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864091 -389.58083 -389.58083 109.99261 54.120493 61.085167 214.77216 -389.58083 0 864100 -389.58107 -389.58107 -0.0023527729 30.573656 29.66072 -60.241434 -389.58107 0 864200 -389.58125 -389.58125 -1.2088629 -0.82009803 -1.6023107 -1.20418 -389.58125 0 864300 -389.58125 -389.58125 0.11487643 0.11304873 0.10986367 0.12171688 -389.58125 0 864400 -389.58125 -389.58125 0.088958897 0.10097591 0.078564168 0.087336607 -389.58125 0 864500 -389.58125 -389.58125 -0.0018986896 -0.002799447 -0.0012401162 -0.0016565058 -389.58125 0 864598 -389.58125 -389.58125 -0.00014752462 -0.00014610672 -0.00014949503 -0.00014697211 -389.58125 0 Loop time of 0.583296 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580825737 -389.581253187 -389.581253187 Force two-norm initial, final = 0.281444 3.56974e-07 Force max component initial, final = 0.258505 1.79972e-07 Final line search alpha, max atom move = 1 1.79972e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4964 | 0.4964 | 0.4964 | 0.0 | 85.10 Neigh | 0.016818 | 0.016818 | 0.016818 | 0.0 | 2.88 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 2.91 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.05241 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864598 -389.53961 -389.53961 142.97916 78.790158 66.645444 283.50187 -389.53961 0 864600 -389.53966 -389.53966 -11.028573 -1.7747763 -2.4679292 -28.843013 -389.53966 0 864700 -389.54033 -389.54033 16.425971 25.785706 1.1499702 22.342237 -389.54033 0 864800 -389.54034 -389.54034 -0.31660906 -0.26278117 -0.063749409 -0.62329661 -389.54034 0 864900 -389.54034 -389.54034 -0.58609813 -1.1543449 -0.25660475 -0.34734479 -389.54034 0 865000 -389.54034 -389.54034 -0.0035520418 -0.0096734335 -0.013211798 0.012229106 -389.54034 0 865100 -389.54034 -389.54034 0.00056504579 0.00026739217 0.00092741806 0.00050032715 -389.54034 0 865116 -389.54034 -389.54034 0.00023684541 0.00013582652 -0.00046756648 0.0010422762 -389.54034 0 Loop time of 0.565136 on 1 procs for 518 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539610884 -389.540339802 -389.540339802 Force two-norm initial, final = 0.368929 1.54606e-06 Force max component initial, final = 0.34128 1.25457e-06 Final line search alpha, max atom move = 1 1.25457e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48004 | 0.48004 | 0.48004 | 0.0 | 84.94 Neigh | 0.017906 | 0.017906 | 0.017906 | 0.0 | 3.17 Comm | 0.016504 | 0.016504 | 0.016504 | 0.0 | 2.92 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.05002 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 865116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865116 -389.49694 -389.49694 161.7636 92.084969 64.084964 329.12087 -389.49694 0 865200 -389.49785 -389.49785 -3.611007 -4.0188435 -7.8265144 1.0123369 -389.49785 0 865300 -389.4979 -389.4979 -2.0520292 -1.4281461 -2.400766 -2.3271756 -389.4979 0 865400 -389.4979 -389.4979 0.046481484 0.15344271 0.20250064 -0.21649889 -389.4979 0 865500 -389.4979 -389.4979 -0.00043270222 0.0049890874 0.0063829951 -0.012670189 -389.4979 0 865600 -389.4979 -389.4979 4.7187134e-05 -4.6530446e-07 8.1438641e-05 6.0588067e-05 -389.4979 0 865700 -389.4979 -389.4979 8.3702487e-07 1.5767384e-07 -4.7354753e-07 2.8269483e-06 -389.4979 0 865800 -389.4979 -389.4979 -2.3575603e-08 -1.9362827e-07 8.7361693e-08 3.5539767e-08 -389.4979 0 Loop time of 0.825482 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496940436 -389.497901972 -389.497901972 Force two-norm initial, final = 0.4245 2.61055e-10 Force max component initial, final = 0.396276 2.33188e-10 Final line search alpha, max atom move = 1 2.33188e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67272 | 0.67272 | 0.67272 | 0.0 | 81.49 Neigh | 0.054105 | 0.054105 | 0.054105 | 0.0 | 6.55 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 3.13 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.07192 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 103 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 : 865800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865800 -389.45732 -389.45732 165.43523 91.879352 55.546773 348.87956 -389.45732 0 865900 -389.45836 -389.45836 -11.671208 -7.3334996 -12.531466 -15.148657 -389.45836 0 866000 -389.45837 -389.45837 -0.18953461 -0.21303101 -0.28978403 -0.06578879 -389.45837 0 866100 -389.45837 -389.45837 -0.060432399 -0.034944863 -0.091348932 -0.055003401 -389.45837 0 866200 -389.45837 -389.45837 -0.020258121 -0.039571628 0.007512558 -0.028715293 -389.45837 0 866300 -389.45837 -389.45837 -0.0042097955 -0.0045153929 -0.0054210482 -0.0026929454 -389.45837 0 866400 -389.45837 -389.45837 -2.2774609e-05 9.1498091e-05 -5.0135397e-05 -0.00010968652 -389.45837 0 866500 -389.45837 -389.45837 5.8332161e-06 9.720909e-06 2.3744686e-05 -1.5965947e-05 -389.45837 0 866600 -389.45837 -389.45837 3.5168415e-08 3.9435092e-08 4.386181e-08 2.2208344e-08 -389.45837 0 866601 -389.45837 -389.45837 -7.5300321e-09 4.855015e-09 1.9653268e-08 -4.709838e-08 -389.45837 0 Loop time of 0.849413 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457319008 -389.458365738 -389.458365738 Force two-norm initial, final = 0.444894 6.19264e-11 Force max component initial, final = 0.420166 5.67137e-11 Final line search alpha, max atom move = 1 5.67137e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71407 | 0.71407 | 0.71407 | 0.0 | 84.07 Neigh | 0.037441 | 0.037441 | 0.037441 | 0.0 | 4.41 Comm | 0.02498 | 0.02498 | 0.02498 | 0.0 | 2.94 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.09 Other | | 0.07196 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 866601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866601 -389.42399 -389.42399 156.72217 79.733191 45.290576 345.14274 -389.42399 0 866700 -389.42495 -389.42495 0.98942137 3.2887899 0.18414454 -0.50467032 -389.42495 0 866800 -389.42496 -389.42496 -0.13902619 0.21304813 -1.5757906 0.9456639 -389.42496 0 866859 -389.42496 -389.42496 0.03175765 0.035743088 0.03243193 0.027097931 -389.42496 0 Loop time of 0.289967 on 1 procs for 258 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 = -389.423986947 -389.424957158 -389.424957158 Force two-norm initial, final = 0.434444 7.95772e-05 Force max component initial, final = 0.415772 4.30671e-05 Final line search alpha, max atom move = 1 4.30671e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24044 | 0.24044 | 0.24044 | 0.0 | 82.92 Neigh | 0.015744 | 0.015744 | 0.015744 | 0.0 | 5.43 Comm | 0.0085993 | 0.0085993 | 0.0085993 | 0.0 | 2.97 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.09 Other | | 0.02489 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 866859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866859 -389.39892 -389.39892 140.32847 60.2479 37.436923 323.30059 -389.39892 0 866900 -389.3996 -389.3996 9.7992726 11.552814 14.284822 3.5601818 -389.3996 0 867000 -389.39969 -389.39969 -2.3512247 -2.0070409 -2.5607431 -2.4858901 -389.39969 0 867100 -389.3997 -389.3997 -0.31700442 0.21657201 -0.58318242 -0.58440286 -389.3997 0 867200 -389.3997 -389.3997 -0.18381629 -0.13494273 -0.19855499 -0.21795116 -389.3997 0 867283 -389.3997 -389.3997 0.0031984843 0.00043733046 0.0033147469 0.0058433755 -389.3997 0 Loop time of 0.483423 on 1 procs for 424 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398916 -389.399696303 -389.399696303 Force two-norm initial, final = 0.401819 1.07905e-05 Force max component initial, final = 0.389558 7.03978e-06 Final line search alpha, max atom move = 1 7.03978e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39331 | 0.39331 | 0.39331 | 0.0 | 81.36 Neigh | 0.033971 | 0.033971 | 0.033971 | 0.0 | 7.03 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 3.07 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.04074 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 867283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867283 -389.38299 -389.38299 117.97019 35.177625 32.305936 286.427 -389.38299 0 867300 -389.38336 -389.38336 -19.368752 -14.754634 -28.094927 -15.256695 -389.38336 0 867400 -389.38351 -389.38351 -15.393441 -11.636107 -13.223474 -21.320743 -389.38351 0 867500 -389.38353 -389.38353 -2.6624662 -5.9405163 -2.6599033 0.61302086 -389.38353 0 867600 -389.38353 -389.38353 -0.8934579 -0.90370412 -0.1214218 -1.6552478 -389.38353 0 867700 -389.38353 -389.38353 0.023291386 0.1516016 0.080308273 -0.16203572 -389.38353 0 867800 -389.38353 -389.38353 -0.0005020164 -0.0020846526 -0.0015395142 0.0021181176 -389.38353 0 867900 -389.38353 -389.38353 2.0080912e-05 3.3032501e-05 1.3050338e-05 1.4159896e-05 -389.38353 0 868000 -389.38353 -389.38353 1.9821352e-07 1.0004113e-05 -1.2308184e-05 2.8987115e-06 -389.38353 0 868100 -389.38353 -389.38353 -5.0724525e-09 -7.4913615e-09 -3.163405e-09 -4.5625912e-09 -389.38353 0 868183 -389.38353 -389.38353 -1.0217864e-08 -9.2591431e-09 -1.2431658e-08 -8.96279e-09 -389.38353 0 Loop time of 0.998627 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382987312 -389.383528529 -389.383528529 Force two-norm initial, final = 0.351838 2.35296e-11 Force max component initial, final = 0.345207 1.49878e-11 Final line search alpha, max atom move = 1 1.49878e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83514 | 0.83514 | 0.83514 | 0.0 | 83.63 Neigh | 0.045228 | 0.045228 | 0.045228 | 0.0 | 4.53 Comm | 0.029667 | 0.029667 | 0.029667 | 0.0 | 2.97 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.10 Other | | 0.0874 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 868183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868183 -389.37616 -389.37616 91.381458 6.676888 29.176165 238.29132 -389.37616 0 868200 -389.37637 -389.37637 -4.2496503 -1.5889621 -8.8737562 -2.2862327 -389.37637 0 868300 -389.37649 -389.37649 0.98945161 0.83701093 0.39338658 1.7379573 -389.37649 0 868400 -389.37649 -389.37649 -0.022467232 -0.070813779 -0.054742382 0.058154466 -389.37649 0 868500 -389.37649 -389.37649 0.0076393949 0.052872994 0.019961084 -0.049915893 -389.37649 0 868600 -389.37649 -389.37649 -0.021737859 -0.015219647 -0.024706244 -0.025287686 -389.37649 0 868700 -389.37649 -389.37649 1.2699737e-07 -3.2374176e-05 2.3155284e-05 9.5998838e-06 -389.37649 0 868767 -389.37649 -389.37649 2.9335734e-07 -1.1679606e-08 4.6416137e-07 4.2759026e-07 -389.37649 0 Loop time of 0.652474 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376164034 -389.376490565 -389.376490565 Force two-norm initial, final = 0.290763 7.89598e-10 Force max component initial, final = 0.28725 5.5966e-10 Final line search alpha, max atom move = 1 5.5966e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54809 | 0.54809 | 0.54809 | 0.0 | 84.00 Neigh | 0.026161 | 0.026161 | 0.026161 | 0.0 | 4.01 Comm | 0.019377 | 0.019377 | 0.019377 | 0.0 | 2.97 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.05806 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 868767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868767 -389.3777 -389.3777 62.749085 -22.510277 26.853374 183.90416 -389.3777 0 868800 -389.37784 -389.37784 13.434205 5.7018673 10.016266 24.58448 -389.37784 0 868900 -389.37789 -389.37789 -0.33809935 0.13186399 -0.39038754 -0.7557745 -389.37789 0 869000 -389.37789 -389.37789 -0.034235809 0.17188846 -0.065403811 -0.20919208 -389.37789 0 869100 -389.37789 -389.37789 0.0049825708 -0.049479609 -0.1148862 0.17931352 -389.37789 0 869200 -389.37789 -389.37789 0.001634328 0.0019626823 0.0016102635 0.0013300382 -389.37789 0 869300 -389.37789 -389.37789 2.9388363e-06 1.0277647e-06 8.210982e-06 -4.2223796e-07 -389.37789 0 869400 -389.37789 -389.37789 -7.4190974e-07 -1.2181716e-06 -1.9046758e-06 8.9711818e-07 -389.37789 0 869500 -389.37789 -389.37789 4.3111056e-09 3.5481202e-08 5.3948917e-09 -2.7942777e-08 -389.37789 0 869570 -389.37789 -389.37789 1.839447e-09 2.3493511e-09 3.7441791e-09 -5.7518916e-10 -389.37789 0 Loop time of 0.906574 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 = -389.3777028 -389.377889591 -389.377889591 Force two-norm initial, final = 0.227345 8.61252e-12 Force max component initial, final = 0.221722 4.51476e-12 Final line search alpha, max atom move = 1 4.51476e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76442 | 0.76442 | 0.76442 | 0.0 | 84.32 Neigh | 0.032268 | 0.032268 | 0.032268 | 0.0 | 3.56 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 2.97 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.08185 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 869570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869570 -389.38628 -389.38628 34.42234 -49.327853 24.244903 128.34997 -389.38628 0 869600 -389.3864 -389.3864 -9.8731416 -9.6324455 -14.633562 -5.3534174 -389.3864 0 869700 -389.38641 -389.38641 1.3434144 1.8363451 -0.92635115 3.1202492 -389.38641 0 869800 -389.38641 -389.38641 0.69041578 -0.62132561 1.0990277 1.5935452 -389.38641 0 869900 -389.38641 -389.38641 0.73032778 -0.4539413 1.4755392 1.1693855 -389.38641 0 870000 -389.38641 -389.38641 0.11041721 0.12793158 0.085626147 0.11769391 -389.38641 0 870100 -389.38641 -389.38641 8.5768057e-06 -3.0522314e-06 4.2971727e-05 -1.4189079e-05 -389.38641 0 870200 -389.38641 -389.38641 5.0335185e-08 -4.6306811e-08 6.4313238e-08 1.3299913e-07 -389.38641 0 870242 -389.38641 -389.38641 -1.8164974e-07 -1.2122196e-06 9.8803223e-07 -3.2076188e-07 -389.38641 0 Loop time of 0.706234 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386282379 -389.386411901 -389.386411901 Force two-norm initial, final = 0.171756 1.93686e-09 Force max component initial, final = 0.154759 1.4619e-09 Final line search alpha, max atom move = 1 1.4619e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60976 | 0.60976 | 0.60976 | 0.0 | 86.34 Neigh | 0.012081 | 0.012081 | 0.012081 | 0.0 | 1.71 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 2.87 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.10 Other | | 0.06333 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 870242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870242 -389.40001 -389.40001 9.4409765 -69.929283 21.848044 76.404168 -389.40001 0 870300 -389.40013 -389.40013 -1.3930028 -0.7150265 -2.7541185 -0.70986333 -389.40013 0 870400 -389.40013 -389.40013 -1.0093013 -0.0018062193 -0.88507805 -2.1410198 -389.40013 0 870500 -389.40013 -389.40013 -0.70140327 -0.65575565 -1.1468507 -0.30160345 -389.40013 0 870600 -389.40013 -389.40013 -0.099020261 -0.14976725 0.12186342 -0.26915695 -389.40013 0 870700 -389.40013 -389.40013 -0.03675886 -0.039420027 -0.036863254 -0.033993298 -389.40013 0 870744 -389.40013 -389.40013 2.9238725e-06 -2.8694628e-05 9.7156211e-05 -5.9689966e-05 -389.40013 0 Loop time of 0.533693 on 1 procs for 502 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400005749 -389.400130272 -389.400130272 Force two-norm initial, final = 0.133821 4.96808e-07 Force max component initial, final = 0.0921301 1.17202e-07 Final line search alpha, max atom move = 1 1.17202e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46088 | 0.46088 | 0.46088 | 0.0 | 86.36 Neigh | 0.0073869 | 0.0073869 | 0.0073869 | 0.0 | 1.38 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 2.89 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04938 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870744 -389.41631 -389.41631 -9.5030834 -81.642175 20.982461 32.150465 -389.41631 0 870800 -389.41644 -389.41644 0.49789361 0.47421321 -0.32558331 1.3450509 -389.41644 0 870900 -389.41644 -389.41644 0.4215946 0.51884904 0.72830462 0.017630155 -389.41644 0 871000 -389.41644 -389.41644 0.082470322 0.08135622 0.090062942 0.075991806 -389.41644 0 871100 -389.41644 -389.41644 0.55692395 0.63719412 0.26163275 0.77194497 -389.41644 0 871200 -389.41644 -389.41644 0.00011976903 -0.00020265337 -0.00025735475 0.00081931521 -389.41644 0 871300 -389.41644 -389.41644 -1.4684245e-06 -7.6360381e-06 -7.4042043e-05 7.7272808e-05 -389.41644 0 871400 -389.41644 -389.41644 -1.4283598e-06 -2.8177449e-06 -1.2820319e-06 -1.8530271e-07 -389.41644 0 871500 -389.41644 -389.41644 1.4798594e-08 -2.1919404e-08 3.3375207e-08 3.2939978e-08 -389.41644 0 871559 -389.41644 -389.41644 -6.2481423e-10 -1.117758e-08 9.0677657e-09 2.3537206e-10 -389.41644 0 Loop time of 0.814794 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41631241 -389.416439779 -389.416439779 Force two-norm initial, final = 0.116554 1.83646e-11 Force max component initial, final = 0.0984474 1.34799e-11 Final line search alpha, max atom move = 1 1.34799e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71012 | 0.71012 | 0.71012 | 0.0 | 87.15 Neigh | 0.0059209 | 0.0059209 | 0.0059209 | 0.0 | 0.73 Comm | 0.023669 | 0.023669 | 0.023669 | 0.0 | 2.90 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.10 Other | | 0.07412 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 871559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871559 -389.43195 -389.43195 -19.806696 -82.695573 23.398026 -0.12254196 -389.43195 0 871600 -389.43205 -389.43205 -0.28548038 -0.50167525 -0.093208834 -0.26155707 -389.43205 0 871700 -389.43205 -389.43205 -0.022192258 0.094456588 -0.076968222 -0.084065141 -389.43205 0 871800 -389.43205 -389.43205 -0.0059726441 0.0059965707 -0.023350362 -0.00056414116 -389.43205 0 871900 -389.43205 -389.43205 -0.0039405906 -0.013350552 3.2511335e-06 0.0015255291 -389.43205 0 872000 -389.43205 -389.43205 2.9959583e-05 3.8756758e-05 3.1612132e-05 1.9509859e-05 -389.43205 0 872100 -389.43205 -389.43205 -2.548378e-07 2.2082621e-07 -7.5308844e-07 -2.3225116e-07 -389.43205 0 872155 -389.43205 -389.43205 -1.0550648e-08 -1.3573644e-08 -1.1282427e-08 -6.7958732e-09 -389.43205 0 Loop time of 0.638877 on 1 procs for 596 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 = -389.431947751 -389.432053173 -389.432053173 Force two-norm initial, final = 0.11007 2.35501e-11 Force max component initial, final = 0.0997158 1.63688e-11 Final line search alpha, max atom move = 1 1.63688e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55718 | 0.55718 | 0.55718 | 0.0 | 87.21 Neigh | 0.0037198 | 0.0037198 | 0.0037198 | 0.0 | 0.58 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 2.84 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.05907 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872155 -389.44314 -389.44314 -18.492807 -70.89337 29.805699 -14.390751 -389.44314 0 872200 -389.44319 -389.44319 -0.14621585 -0.54978604 -0.044387696 0.15552619 -389.44319 0 872300 -389.44319 -389.44319 0.0013580792 -0.0044331397 0.013794447 -0.0052870699 -389.44319 0 872400 -389.44319 -389.44319 8.4313507e-05 8.6972819e-05 7.9749374e-05 8.6218329e-05 -389.44319 0 872500 -389.44319 -389.44319 1.2921795e-07 6.3399369e-07 1.3886555e-07 -3.8520539e-07 -389.44319 0 872600 -389.44319 -389.44319 6.9711595e-08 6.3913186e-08 6.430182e-08 8.0919779e-08 -389.44319 0 872631 -389.44319 -389.44319 -2.4072755e-09 -4.6737296e-09 -2.2467931e-09 -3.0130362e-10 -389.44319 0 Loop time of 0.489743 on 1 procs for 476 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 = -389.443140209 -389.443193947 -389.443193947 Force two-norm initial, final = 0.0976229 9.77199e-12 Force max component initial, final = 0.0854816 5.63586e-12 Final line search alpha, max atom move = 1 5.63586e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42877 | 0.42877 | 0.42877 | 0.0 | 87.55 Neigh | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.34 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 2.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.11 Other | | 0.04496 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 872631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872631 -389.44597 -389.44597 -5.9808709 -49.188387 40.402275 -9.1565005 -389.44597 0 872700 -389.44598 -389.44598 -0.021298904 -0.023860638 -0.018090383 -0.021945691 -389.44598 0 872793 -389.44598 -389.44598 0.0050429699 0.0068181853 0.0026776552 0.0056330692 -389.44598 0 Loop time of 0.160198 on 1 procs for 162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445969079 -389.445976243 -389.445976243 Force two-norm initial, final = 0.0777639 1.41714e-05 Force max component initial, final = 0.0593084 8.22149e-06 Final line search alpha, max atom move = 1 8.22149e-06 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14013 | 0.14013 | 0.14013 | 0.0 | 87.47 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.49 Comm | 0.0045316 | 0.0045316 | 0.0045316 | 0.0 | 2.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.10 Other | | 0.01458 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 872793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872793 -389.43682 -389.43682 16.007007 -22.725897 55.311376 15.435542 -389.43682 0 872800 -389.43685 -389.43685 -0.14883606 0.68901404 -1.4103543 0.27483203 -389.43685 0 872900 -389.43686 -389.43686 -0.18144575 -0.12438663 -0.33019442 -0.089756186 -389.43686 0 873000 -389.43686 -389.43686 -0.13367872 -0.11956163 -0.0095140444 -0.27196049 -389.43686 0 873100 -389.43686 -389.43686 -0.13333169 0.037882866 -0.22815976 -0.20971817 -389.43686 0 873200 -389.43686 -389.43686 0.00014855453 0.0021470353 -0.0035506883 0.0018493166 -389.43686 0 873300 -389.43686 -389.43686 1.170247e-05 -8.889423e-05 8.079036e-05 4.3211279e-05 -389.43686 0 873400 -389.43686 -389.43686 2.0715861e-07 1.3926949e-07 3.6602655e-07 1.161798e-07 -389.43686 0 873495 -389.43686 -389.43686 -2.9470198e-09 -2.9588511e-09 -2.959778e-09 -2.9224303e-09 -389.43686 0 Loop time of 0.732403 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436824332 -389.436859573 -389.436859573 Force two-norm initial, final = 0.0771135 6.64045e-12 Force max component initial, final = 0.0666905 3.56851e-12 Final line search alpha, max atom move = 1 3.56851e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64203 | 0.64203 | 0.64203 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 2.84 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.10 Other | | 0.06868 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873495 -389.41294 -389.41294 44.96796 2.1646402 74.259179 58.480061 -389.41294 0 873500 -389.41313 -389.41313 -25.201868 -54.132845 3.9040728 -25.376834 -389.41313 0 873600 -389.41317 -389.41317 -2.7684861 -0.73304059 -2.1594445 -5.4129733 -389.41317 0 873700 -389.41317 -389.41317 -1.3445705 -1.9585573 -2.1154174 0.040263122 -389.41317 0 873800 -389.41317 -389.41317 -0.94473351 -0.084739701 -1.6632826 -1.0861782 -389.41317 0 873900 -389.41317 -389.41317 -0.057250378 -0.089057861 -0.11923787 0.036544598 -389.41317 0 874000 -389.41317 -389.41317 0.022861188 0.018589535 -0.00081351091 0.05080754 -389.41317 0 874031 -389.41317 -389.41317 -0.0089893628 -0.001876664 -0.016850441 -0.0082409832 -389.41317 0 Loop time of 0.569277 on 1 procs for 536 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 = -389.412940559 -389.413174659 -389.413174659 Force two-norm initial, final = 0.125127 2.94977e-05 Force max component initial, final = 0.0895388 2.03173e-05 Final line search alpha, max atom move = 1 2.03173e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49179 | 0.49179 | 0.49179 | 0.0 | 86.39 Neigh | 0.0078752 | 0.0078752 | 0.0078752 | 0.0 | 1.38 Comm | 0.016282 | 0.016282 | 0.016282 | 0.0 | 2.86 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.10 Other | | 0.05263 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 874031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874031 -389.37294 -389.37294 77.798719 18.553008 96.386547 118.4566 -389.37294 0 874100 -389.37365 -389.37365 20.59306 23.933738 24.111238 13.734205 -389.37365 0 874200 -389.37366 -389.37366 -0.19173313 -0.18008783 -0.19108977 -0.20402179 -389.37366 0 874300 -389.37366 -389.37366 0.0029683984 0.00618793 -9.8153785e-06 0.0027270806 -389.37366 0 874400 -389.37366 -389.37366 1.7869668e-06 -2.8729196e-06 -4.6030271e-06 1.2836847e-05 -389.37366 0 874491 -389.37366 -389.37366 -1.2572863e-08 -6.6362096e-08 1.0297901e-08 1.8345607e-08 -389.37366 0 Loop time of 0.481218 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 = -389.372938974 -389.373657737 -389.373657737 Force two-norm initial, final = 0.205004 1.60832e-10 Force max component initial, final = 0.142841 8.0042e-11 Final line search alpha, max atom move = 1 8.0042e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40934 | 0.40934 | 0.40934 | 0.0 | 85.06 Neigh | 0.014229 | 0.014229 | 0.014229 | 0.0 | 2.96 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 2.96 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.10 Other | | 0.0428 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 874491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874491 -389.31732 -389.31732 116.25861 31.472155 120.63436 196.66933 -389.31732 0 874500 -389.31866 -389.31866 -105.39683 -4.9025325 -196.82655 -114.46141 -389.31866 0 874600 -389.31895 -389.31895 3.2802835 2.3996639 4.382006 3.0591806 -389.31895 0 874700 -389.31895 -389.31895 0.19163007 0.055875392 0.19953294 0.31948188 -389.31895 0 874800 -389.31895 -389.31895 0.00080128669 -0.00048324614 -0.0091838634 0.01207097 -389.31895 0 874809 -389.31895 -389.31895 -0.00041666655 -0.0038556548 0.0026635718 -5.7916736e-05 -389.31895 0 Loop time of 0.366993 on 1 procs for 318 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317318405 -389.318951684 -389.318951684 Force two-norm initial, final = 0.307666 5.8686e-06 Force max component initial, final = 0.237189 4.65178e-06 Final line search alpha, max atom move = 1 4.65178e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30207 | 0.30207 | 0.30207 | 0.0 | 82.31 Neigh | 0.020336 | 0.020336 | 0.020336 | 0.0 | 5.54 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 3.08 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.10 Other | | 0.03284 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 874809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874809 -389.24907 -389.24907 167.22143 62.695001 145.75405 293.21523 -389.24907 0 874900 -389.25221 -389.25221 5.8733785 15.418206 -23.086913 25.288843 -389.25221 0 875000 -389.25222 -389.25222 -0.3945033 -0.52670849 -0.36733829 -0.28946312 -389.25222 0 875100 -389.25222 -389.25222 0.038132903 0.00094527331 -0.12315091 0.23660435 -389.25222 0 875200 -389.25222 -389.25222 -0.30664863 -0.37579546 -0.29990672 -0.2442437 -389.25222 0 875300 -389.25222 -389.25222 -0.0018806957 -0.0045268313 -0.00077614075 -0.00033911508 -389.25222 0 875400 -389.25222 -389.25222 -0.00012998355 -0.00076550914 0.00016215088 0.00021340762 -389.25222 0 875500 -389.25222 -389.25222 -1.7741838e-05 -2.2497127e-05 7.3325113e-07 -3.1461639e-05 -389.25222 0 875600 -389.25222 -389.25222 5.3323396e-08 1.1160046e-07 5.0405809e-08 -2.0360829e-09 -389.25222 0 875674 -389.25222 -389.25222 -9.1375611e-09 -2.1341304e-08 -6.1102182e-09 3.8838432e-11 -389.25222 0 Loop time of 0.945932 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 = -389.24906526 -389.252221903 -389.252221903 Force two-norm initial, final = 0.434878 2.7649e-11 Force max component initial, final = 0.353707 2.57581e-11 Final line search alpha, max atom move = 1 2.57581e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81223 | 0.81223 | 0.81223 | 0.0 | 85.87 Neigh | 0.019148 | 0.019148 | 0.019148 | 0.0 | 2.02 Comm | 0.027436 | 0.027436 | 0.027436 | 0.0 | 2.90 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.09 Other | | 0.08604 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 875674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875674 -389.1742 -389.1742 227.39216 112.96591 168.99766 400.21292 -389.1742 0 875700 -389.17907 -389.17907 8.6204286 -11.881568 26.248774 11.494079 -389.17907 0 875800 -389.17956 -389.17956 1.7638487 5.6069806 -0.97244939 0.65701478 -389.17956 0 875900 -389.17957 -389.17957 -0.61965756 -1.5797623 -0.18645632 -0.092754041 -389.17957 0 876000 -389.17957 -389.17957 -0.91318901 -0.2505581 -2.3134252 -0.17558371 -389.17957 0 876100 -389.17957 -389.17957 -0.19193098 -0.40232605 -0.21307929 0.039612382 -389.17957 0 876200 -389.17957 -389.17957 -0.12764658 -0.14990034 -0.15368064 -0.079358758 -389.17957 0 876246 -389.17957 -389.17957 0.058521445 0.04529518 0.04042319 0.089845967 -389.17957 0 Loop time of 0.648207 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 = -389.174195369 -389.179570546 -389.179570546 Force two-norm initial, final = 0.578465 0.000131637 Force max component initial, final = 0.482951 0.000108421 Final line search alpha, max atom move = 1 0.000108421 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53063 | 0.53063 | 0.53063 | 0.0 | 81.86 Neigh | 0.040513 | 0.040513 | 0.040513 | 0.0 | 6.25 Comm | 0.019973 | 0.019973 | 0.019973 | 0.0 | 3.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05636 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 876246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876246 -389.10157 -389.10157 289.87437 177.40105 186.44612 505.77595 -389.10157 0 876300 -389.10905 -389.10905 -28.598562 -60.995298 3.6473949 -28.447782 -389.10905 0 876400 -389.10968 -389.10968 1.315102 1.2717062 0.40897549 2.2646244 -389.10968 0 876500 -389.10969 -389.10969 -0.73263901 -0.71547305 -1.9256198 0.44317581 -389.10969 0 876600 -389.10969 -389.10969 -0.088477086 0.098807811 -0.37895392 0.014714852 -389.10969 0 876700 -389.10969 -389.10969 -0.10551009 0.16759646 -0.095041236 -0.38908549 -389.10969 0 876800 -389.10969 -389.10969 -0.28881653 -0.12604019 -0.23593873 -0.50447067 -389.10969 0 876900 -389.10969 -389.10969 -0.030485598 -0.052534702 -0.088140059 0.049217967 -389.10969 0 877000 -389.10969 -389.10969 -0.14424288 -0.16667033 -0.1203275 -0.14573079 -389.10969 0 877100 -389.10969 -389.10969 0.0053377153 0.0048081944 0.0038082218 0.0073967297 -389.10969 0 877200 -389.10969 -389.10969 3.6710263e-06 3.2993308e-05 2.8092606e-05 -5.0072835e-05 -389.10969 0 877300 -389.10969 -389.10969 8.5282965e-05 6.9562594e-05 0.00013207997 5.4206326e-05 -389.10969 0 877400 -389.10969 -389.10969 4.1180148e-09 1.7973293e-07 -6.1674364e-08 -1.0570452e-07 -389.10969 0 877493 -389.10969 -389.10969 3.7177831e-09 3.0514636e-09 4.1815408e-09 3.9203448e-09 -389.10969 0 Loop time of 1.33367 on 1 procs for 1247 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.101574765 -389.109688771 -389.109688771 Force two-norm initial, final = 0.723769 7.96346e-12 Force max component initial, final = 0.610651 5.05121e-12 Final line search alpha, max atom move = 1 5.05121e-12 Iterations, force evaluations = 1247 2493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1355 | 1.1355 | 1.1355 | 0.0 | 85.14 Neigh | 0.03834 | 0.03834 | 0.03834 | 0.0 | 2.87 Comm | 0.039194 | 0.039194 | 0.039194 | 0.0 | 2.94 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.10 Other | | 0.1191 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 877493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877493 -389.04154 -389.04154 345.04535 248.07595 193.43184 593.62826 -389.04154 0 877500 -389.04775 -389.04775 -45.476421 -17.018795 62.33894 -181.74941 -389.04775 0 877600 -389.05221 -389.05221 2.4501785 3.6410563 5.0516388 -1.3421596 -389.05221 0 877700 -389.05222 -389.05222 3.5562926 4.7827643 1.5275278 4.3585856 -389.05222 0 877800 -389.05222 -389.05222 0.0040481424 -0.022269115 0.019517406 0.014896136 -389.05222 0 877900 -389.05222 -389.05222 0.0036346039 0.0082636964 0.00015696723 0.0024831481 -389.05222 0 878000 -389.05222 -389.05222 3.7501285e-06 -2.6812231e-06 -2.4875901e-05 3.880751e-05 -389.05222 0 878031 -389.05222 -389.05222 1.6560725e-07 2.8829827e-07 -4.9478216e-07 7.0330565e-07 -389.05222 0 Loop time of 0.597317 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04153516 -389.052224251 -389.052224251 Force two-norm initial, final = 0.849412 1.01305e-08 Force max component initial, final = 0.717218 2.24194e-09 Final line search alpha, max atom move = 1 2.24194e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48779 | 0.48779 | 0.48779 | 0.0 | 81.66 Neigh | 0.040318 | 0.040318 | 0.040318 | 0.0 | 6.75 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 3.06 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05022 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 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 : 878031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878031 -389.00277 -389.00277 381.08976 312.04654 186.34637 644.87637 -389.00277 0 878100 -389.01421 -389.01421 -31.168943 -38.923377 -21.676828 -32.906625 -389.01421 0 878200 -389.01465 -389.01465 1.0528963 1.0404112 1.0239581 1.0943196 -389.01465 0 878300 -389.01465 -389.01465 -1.5518081 -0.2942891 -3.0763143 -1.2848209 -389.01465 0 878321 -389.01465 -389.01465 -0.030859716 -0.023062572 0.0056980445 -0.075214621 -389.01465 0 Loop time of 0.369228 on 1 procs for 290 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 = -389.002768676 -389.014651324 -389.014651324 Force two-norm initial, final = 0.929124 0.000115618 Force max component initial, final = 0.779807 9.09546e-05 Final line search alpha, max atom move = 1 9.09546e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26264 | 0.26264 | 0.26264 | 0.0 | 71.13 Neigh | 0.065576 | 0.065576 | 0.065576 | 0.0 | 17.76 Comm | 0.013136 | 0.013136 | 0.013136 | 0.0 | 3.56 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.08 Other | | 0.02752 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 878321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878321 -389.01363 -389.01363 23.712101 7.0886947 22.422295 41.625314 -389.01363 0 878400 -389.01367 -389.01367 -6.9733294 -12.987442 -5.1756581 -2.7568884 -389.01367 0 878500 -389.01367 -389.01367 -0.0091951116 0.41336706 -0.28192601 -0.15902639 -389.01367 0 878600 -389.01367 -389.01367 0.0065627016 0.0030109178 0.0017825142 0.014894673 -389.01367 0 878700 -389.01367 -389.01367 -0.0013828908 0.00065877728 -0.0031784988 -0.0016289509 -389.01367 0 878800 -389.01367 -389.01367 1.8004155e-06 2.1330897e-06 1.4132239e-06 1.8549328e-06 -389.01367 0 878874 -389.01367 -389.01367 2.8542706e-09 1.8165665e-08 -2.9913569e-11 -9.5729398e-09 -389.01367 0 Loop time of 0.618004 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01363257 -389.013667146 -389.013667146 Force two-norm initial, final = 0.0589911 4.38896e-11 Force max component initial, final = 0.0503826 2.1989e-11 Final line search alpha, max atom move = 1 2.1989e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53122 | 0.53122 | 0.53122 | 0.0 | 85.96 Neigh | 0.01201 | 0.01201 | 0.01201 | 0.0 | 1.94 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 2.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.09 Other | | 0.05635 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 878874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878874 -388.9883 -388.9883 389.7136 354.78743 167.24533 647.10803 -388.9883 0 878900 -388.99791 -388.99791 -90.781118 -0.060643508 -31.949466 -240.33324 -388.99791 0 879000 -388.99909 -388.99909 -7.090929 -5.841604 -8.62787 -6.803313 -388.99909 0 879100 -388.99911 -388.99911 0.99014898 0.35682409 1.3168964 1.2967265 -388.99911 0 879200 -388.99911 -388.99911 1.2444037 0.032604243 0.84470372 2.8559031 -388.99911 0 879300 -388.99911 -388.99911 -0.12510964 -0.15337776 -0.26986751 0.047916334 -388.99911 0 879400 -388.99911 -388.99911 -0.003452829 0.0024516734 -0.030152441 0.017342281 -388.99911 0 879500 -388.99911 -388.99911 -0.00026639752 -0.00019757075 -0.00031039678 -0.00029122504 -388.99911 0 879600 -388.99911 -388.99911 -1.5658253e-06 -4.3993895e-05 4.1410047e-05 -2.1136276e-06 -388.99911 0 879700 -388.99911 -388.99911 6.8693915e-10 5.0343069e-10 -3.2743259e-09 4.8317126e-09 -388.99911 0 879714 -388.99911 -388.99911 1.7428144e-09 4.375978e-09 -5.1582376e-10 1.3682891e-09 -388.99911 0 Loop time of 0.960288 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98829941 -388.99911454 -388.99911454 Force two-norm initial, final = 0.944034 2.10365e-11 Force max component initial, final = 0.783292 5.30091e-12 Final line search alpha, max atom move = 1 5.30091e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79706 | 0.79706 | 0.79706 | 0.0 | 83.00 Neigh | 0.048811 | 0.048811 | 0.048811 | 0.0 | 5.08 Comm | 0.028805 | 0.028805 | 0.028805 | 0.0 | 3.00 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.10 Other | | 0.08449 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 879714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879714 -388.99464 -388.99464 362.44117 360.68378 135.10285 591.53687 -388.99464 0 879800 -389.00209 -389.00209 -23.948153 -22.224021 -44.621281 -4.9991557 -389.00209 0 879900 -389.00258 -389.00258 14.149013 15.146649 14.571207 12.729183 -389.00258 0 880000 -389.00259 -389.00259 0.53988351 1.017359 0.035574872 0.56671662 -389.00259 0 880100 -389.00259 -389.00259 -0.076577397 0.02825777 -0.20504909 -0.05294087 -389.00259 0 880200 -389.00259 -389.00259 0.011949218 -0.080768904 -0.31010546 0.42672202 -389.00259 0 880300 -389.00259 -389.00259 -5.7024573e-05 -0.017537457 -0.025613672 0.042980055 -389.00259 0 880400 -389.00259 -389.00259 -0.0022026107 0.0056187622 -0.015508452 0.0032818575 -389.00259 0 880500 -389.00259 -389.00259 0.00049284845 -0.0020343742 0.0010077228 0.0025051967 -389.00259 0 880600 -389.00259 -389.00259 2.5537874e-07 4.2310726e-06 2.2963738e-06 -5.7613101e-06 -389.00259 0 880700 -389.00259 -389.00259 1.5314857e-07 3.9611425e-07 -1.124854e-07 1.7581688e-07 -389.00259 0 880800 -389.00259 -389.00259 -2.918402e-10 -1.9032699e-10 2.0851829e-09 -2.7703765e-09 -389.00259 0 880856 -389.00259 -389.00259 3.1756259e-09 8.8155641e-10 9.5844827e-09 -9.3916152e-10 -389.00259 0 Loop time of 1.27081 on 1 procs for 1142 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 = -388.994641599 -389.002594926 -389.002594926 Force two-norm initial, final = 0.8767 1.3874e-11 Force max component initial, final = 0.71668 1.16234e-11 Final line search alpha, max atom move = 1 1.16234e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 82.33 Neigh | 0.074854 | 0.074854 | 0.074854 | 0.0 | 5.89 Comm | 0.038519 | 0.038519 | 0.038519 | 0.0 | 3.03 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.10 Other | | 0.1097 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 880856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880856 -389.01218 -389.01218 310.53392 332.64993 99.80092 499.15092 -389.01218 0 880900 -389.01655 -389.01655 -73.768864 -38.139836 -77.656736 -105.51002 -389.01655 0 881000 -389.01709 -389.01709 -1.20618 -2.205054 1.0626893 -2.4761754 -389.01709 0 881100 -389.01711 -389.01711 0.20728647 0.31701731 -0.033619717 0.33846182 -389.01711 0 881200 -389.01712 -389.01712 0.080849342 0.39722961 -0.054383167 -0.10029842 -389.01712 0 881300 -389.01712 -389.01712 0.041071315 0.047889558 0.043842742 0.031481646 -389.01712 0 881400 -389.01712 -389.01712 -1.9437492e-05 -4.8155412e-05 7.2210945e-05 -8.2368009e-05 -389.01712 0 881500 -389.01712 -389.01712 6.2830072e-07 7.2324242e-06 -1.4147641e-05 8.8001185e-06 -389.01712 0 881550 -389.01712 -389.01712 7.8636083e-06 5.7696388e-06 7.1773518e-06 1.0643834e-05 -389.01712 0 Loop time of 0.807531 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012183158 -389.01711519 -389.01711519 Force two-norm initial, final = 0.752795 1.70923e-08 Force max component initial, final = 0.605217 1.29059e-08 Final line search alpha, max atom move = 1 1.29059e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66195 | 0.66195 | 0.66195 | 0.0 | 81.97 Neigh | 0.048149 | 0.048149 | 0.048149 | 0.0 | 5.96 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 3.10 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.07149 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 881550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881550 -389.03311 -389.03311 243.93586 278.5132 65.915624 387.37877 -389.03311 0 881600 -389.03557 -389.03557 -39.594319 -81.886517 44.117145 -81.013586 -389.03557 0 881700 -389.03573 -389.03573 -0.75751865 4.8000428 -6.4824397 -0.59015903 -389.03573 0 881800 -389.03573 -389.03573 -0.035264352 -0.23745182 -0.20371095 0.33536972 -389.03573 0 881900 -389.03573 -389.03573 -0.17021184 -0.24757899 -0.38581502 0.12275849 -389.03573 0 882000 -389.03573 -389.03573 -0.062554265 -0.05310399 -0.076850712 -0.057708093 -389.03573 0 882100 -389.03573 -389.03573 -0.0043846262 0.0027146045 0.021483668 -0.037352151 -389.03573 0 882200 -389.03573 -389.03573 -0.0135851 0.038251397 0.0052635864 -0.084270282 -389.03573 0 882300 -389.03573 -389.03573 -0.040385229 -0.04135941 -0.050692155 -0.029104123 -389.03573 0 882400 -389.03573 -389.03573 -1.2408673e-05 2.7882228e-05 -1.2641221e-06 -6.3844125e-05 -389.03573 0 882500 -389.03573 -389.03573 -5.7337464e-08 2.8552712e-06 -2.5993992e-06 -4.278844e-07 -389.03573 0 882600 -389.03573 -389.03573 4.8479488e-08 -7.2735858e-09 4.813069e-08 1.0458136e-07 -389.03573 0 882632 -389.03573 -389.03573 -2.3739623e-09 -4.4833776e-09 5.3781669e-10 -3.1763261e-09 -389.03573 0 Loop time of 1.19654 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03310798 -389.035733418 -389.035733418 Force two-norm initial, final = 0.594952 1.48231e-11 Force max component initial, final = 0.469974 5.4405e-12 Final line search alpha, max atom move = 1 5.4405e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 84.30 Neigh | 0.044874 | 0.044874 | 0.044874 | 0.0 | 3.75 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 2.97 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.10 Other | | 0.106 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 92 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 : 882632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882632 -389.05171 -389.05171 170.58384 208.59819 35.725967 267.42737 -389.05171 0 882700 -389.05283 -389.05283 -9.9243285 -6.6028409 -10.316648 -12.853497 -389.05283 0 882800 -389.05286 -389.05286 0.54125566 0.63584524 0.238607 0.74931473 -389.05286 0 882900 -389.05287 -389.05287 1.436231 1.3026755 0.46372108 2.5422963 -389.05287 0 883000 -389.05287 -389.05287 -0.012532373 0.33851084 0.43473845 -0.81084641 -389.05287 0 883100 -389.05287 -389.05287 0.00097422091 0.00096141088 0.0011122103 0.00084904156 -389.05287 0 883200 -389.05287 -389.05287 2.7408356e-07 -8.177547e-06 8.7847136e-06 2.1508408e-07 -389.05287 0 883300 -389.05287 -389.05287 2.8373773e-07 1.3089791e-07 4.5133765e-07 2.6897763e-07 -389.05287 0 883328 -389.05287 -389.05287 9.6725535e-09 7.1539935e-08 -2.2925525e-08 -1.959675e-08 -389.05287 0 Loop time of 0.776217 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051712613 -389.052865636 -389.052865636 Force two-norm initial, final = 0.420713 9.90089e-11 Force max component initial, final = 0.324585 8.68402e-11 Final line search alpha, max atom move = 1 8.68402e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66067 | 0.66067 | 0.66067 | 0.0 | 85.11 Neigh | 0.021012 | 0.021012 | 0.021012 | 0.0 | 2.71 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 2.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.10 Other | | 0.07069 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883328 -389.0642 -389.0642 98.659919 133.57236 9.7214453 152.68596 -389.0642 0 883400 -389.06456 -389.06456 0.83845577 -0.91937035 3.2222824 0.21245526 -389.06456 0 883500 -389.06457 -389.06457 0.18034708 1.3195918 0.056785891 -0.83533642 -389.06457 0 883600 -389.06457 -389.06457 0.25232148 0.43172686 0.21723527 0.10800233 -389.06457 0 883700 -389.06457 -389.06457 -0.00031391005 0.0091157215 0.013988942 -0.024046394 -389.06457 0 883800 -389.06457 -389.06457 -0.006228869 -0.0067314974 -0.0087732317 -0.0031818777 -389.06457 0 883900 -389.06457 -389.06457 -1.3790828e-05 -9.7308562e-06 -1.864261e-05 -1.2999019e-05 -389.06457 0 884000 -389.06457 -389.06457 2.1771538e-09 -5.6103619e-09 -7.3938422e-10 1.2881207e-08 -389.06457 0 884046 -389.06457 -389.06457 -3.1817334e-09 5.659855e-10 -7.3951137e-10 -9.3716743e-09 -389.06457 0 Loop time of 0.766333 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 = -389.064202739 -389.064566083 -389.064566083 Force two-norm initial, final = 0.250231 2.6742e-11 Force max component initial, final = 0.18537 1.1378e-11 Final line search alpha, max atom move = 1 1.1378e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65582 | 0.65582 | 0.65582 | 0.0 | 85.58 Neigh | 0.018209 | 0.018209 | 0.018209 | 0.0 | 2.38 Comm | 0.022328 | 0.022328 | 0.022328 | 0.0 | 2.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.06909 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 884046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884046 -389.06849 -389.06849 30.692179 58.268543 -13.255788 47.063781 -389.06849 0 884100 -389.06853 -389.06853 -0.055725756 2.3792052 -1.086168 -1.4602145 -389.06853 0 884200 -389.06853 -389.06853 0.23535891 0.069117895 0.36510025 0.27185857 -389.06853 0 884300 -389.06853 -389.06853 0.061241465 0.2785135 -0.153282 0.058492892 -389.06853 0 884400 -389.06853 -389.06853 -0.57845452 -0.18196914 -0.64481096 -0.90858345 -389.06853 0 884500 -389.06853 -389.06853 0.010957209 0.00077326434 0.023407094 0.008691269 -389.06853 0 884600 -389.06853 -389.06853 2.728183e-07 7.2803998e-06 -1.1409524e-06 -5.3209925e-06 -389.06853 0 884700 -389.06853 -389.06853 -9.6616714e-08 -1.0170587e-06 5.2663881e-07 2.0056976e-07 -389.06853 0 884770 -389.06853 -389.06853 6.147168e-09 8.5617374e-09 4.7134482e-09 5.1663183e-09 -389.06853 0 Loop time of 0.787777 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068490564 -389.068526436 -389.068526436 Force two-norm initial, final = 0.0932839 3.38459e-11 Force max component initial, final = 0.0707525 1.03959e-11 Final line search alpha, max atom move = 1 1.03959e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68777 | 0.68777 | 0.68777 | 0.0 | 87.30 Neigh | 0.0044699 | 0.0044699 | 0.0044699 | 0.0 | 0.57 Comm | 0.022242 | 0.022242 | 0.022242 | 0.0 | 2.82 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.07236 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884770 -389.06386 -389.06386 -35.184989 -16.94548 -34.95888 -53.650606 -389.06386 0 884800 -389.0639 -389.0639 -0.18269047 -1.0461532 0.77119037 -0.27310857 -389.0639 0 884900 -389.0639 -389.0639 -1.0393722 -1.8433755 -0.36093949 -0.91380153 -389.0639 0 885000 -389.0639 -389.0639 -0.50271938 -0.11175289 -0.86721696 -0.52918829 -389.0639 0 885100 -389.0639 -389.0639 0.045045278 -0.12852154 0.21357951 0.050077874 -389.0639 0 885200 -389.0639 -389.0639 0.028678091 0.0081454744 0.041267254 0.036621545 -389.0639 0 885300 -389.0639 -389.0639 -9.7572631e-06 0.00040599695 -0.00025448705 -0.00018078169 -389.0639 0 885400 -389.0639 -389.0639 -4.6200412e-06 -1.3573967e-05 -1.6498932e-06 1.3637365e-06 -389.0639 0 885500 -389.0639 -389.0639 1.4493992e-08 -1.2090513e-08 4.7754076e-08 7.8184139e-09 -389.0639 0 885576 -389.0639 -389.0639 8.5887385e-09 -4.6105695e-08 1.613285e-08 5.5739061e-08 -389.0639 0 Loop time of 0.880462 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 = -389.063855946 -389.063900131 -389.063900131 Force two-norm initial, final = 0.0818028 9.12615e-11 Force max component initial, final = 0.0651482 6.76838e-11 Final line search alpha, max atom move = 1 6.76838e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76567 | 0.76567 | 0.76567 | 0.0 | 86.96 Neigh | 0.0071306 | 0.0071306 | 0.0071306 | 0.0 | 0.81 Comm | 0.02513 | 0.02513 | 0.02513 | 0.0 | 2.85 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.11 Other | | 0.08137 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885576 -389.05086 -389.05086 -100.96733 -91.938173 -57.109794 -153.85401 -389.05086 0 885600 -389.05119 -389.05119 2.9068399 2.7599352 4.0848252 1.8757594 -389.05119 0 885700 -389.05124 -389.05124 0.36222997 -0.87981189 1.7362824 0.23021938 -389.05124 0 885800 -389.05124 -389.05124 0.14549543 0.45267448 0.025468436 -0.041656622 -389.05124 0 885900 -389.05124 -389.05124 0.11978254 0.29547162 0.24665905 -0.18278305 -389.05124 0 886000 -389.05124 -389.05124 -0.0099065496 0.0040082519 -0.063058671 0.02933077 -389.05124 0 886100 -389.05124 -389.05124 -0.0015311058 -0.0010838912 -0.0018437585 -0.0016656677 -389.05124 0 886200 -389.05124 -389.05124 -0.00032399759 0.00030439639 -0.00078691661 -0.00048947256 -389.05124 0 886300 -389.05124 -389.05124 1.5774691e-08 -6.6352488e-06 6.2452827e-06 4.3729012e-07 -389.05124 0 886388 -389.05124 -389.05124 -8.2522121e-09 -1.3848751e-08 -1.3843576e-08 2.9356908e-09 -389.05124 0 Loop time of 0.869137 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050864979 -389.051243257 -389.051243257 Force two-norm initial, final = 0.232374 2.61708e-11 Force max component initial, final = 0.186816 1.68136e-11 Final line search alpha, max atom move = 1 1.68136e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74514 | 0.74514 | 0.74514 | 0.0 | 85.73 Neigh | 0.019533 | 0.019533 | 0.019533 | 0.0 | 2.25 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 2.91 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.07815 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 886388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886388 -389.03147 -389.03147 -168.7188 -166.60619 -81.457554 -258.09266 -389.03147 0 886400 -389.03229 -389.03229 -5.3359302 2.6821478 -16.566441 -2.1234978 -389.03229 0 886500 -389.0326 -389.0326 -11.949789 -20.244627 -7.9979248 -7.606816 -389.0326 0 886600 -389.03261 -389.03261 -0.01287032 0.026750167 -0.062508315 -0.002852812 -389.03261 0 886700 -389.03261 -389.03261 -0.0075320247 0.007050947 -0.0094698894 -0.020177132 -389.03261 0 886800 -389.03261 -389.03261 -1.468692e-05 0.00037462412 -0.0004045165 -1.4168379e-05 -389.03261 0 886900 -389.03261 -389.03261 5.046725e-08 6.8319559e-08 3.0423423e-08 5.2658768e-08 -389.03261 0 886969 -389.03261 -389.03261 5.957819e-09 4.2989179e-09 8.4089495e-09 5.1655896e-09 -389.03261 0 Loop time of 0.680057 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031465715 -389.032609329 -389.032609329 Force two-norm initial, final = 0.39247 1.4783e-11 Force max component initial, final = 0.313336 1.02053e-11 Final line search alpha, max atom move = 1 1.02053e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56109 | 0.56109 | 0.56109 | 0.0 | 82.51 Neigh | 0.036804 | 0.036804 | 0.036804 | 0.0 | 5.41 Comm | 0.020826 | 0.020826 | 0.020826 | 0.0 | 3.06 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.06046 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 886969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886969 -389.00925 -389.00925 -240.26205 -240.30515 -109.66369 -370.81731 -389.00925 0 887000 -389.0116 -389.0116 -112.0312 -98.86783 -96.35144 -140.87433 -389.0116 0 887100 -389.01185 -389.01185 0.86095502 0.49612853 1.1134827 0.97325383 -389.01185 0 887200 -389.01185 -389.01185 -0.085175098 -0.24701542 -0.50780052 0.49929065 -389.01185 0 887254 -389.01185 -389.01185 -0.047878714 -0.012765347 -0.01809649 -0.11277431 -389.01185 0 Loop time of 0.33671 on 1 procs for 285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00924887 -389.011847248 -389.011847248 Force two-norm initial, final = 0.56221 0.000152041 Force max component initial, final = 0.450058 0.000136869 Final line search alpha, max atom move = 1 0.000136869 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26587 | 0.26587 | 0.26587 | 0.0 | 78.96 Neigh | 0.031034 | 0.031034 | 0.031034 | 0.0 | 9.22 Comm | 0.011335 | 0.011335 | 0.011335 | 0.0 | 3.37 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.10 Other | | 0.02804 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 887254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887254 -388.98997 -388.98997 -312.4813 -306.25268 -140.82195 -490.36927 -388.98997 0 887300 -388.99466 -388.99466 16.606177 21.198811 12.514004 16.105717 -388.99466 0 887400 -388.99507 -388.99507 -3.1752541 -0.1256108 -6.1403811 -3.2597704 -388.99507 0 887500 -388.99508 -388.99508 1.0962829 0.68274928 1.1250971 1.4810021 -388.99508 0 887600 -388.99508 -388.99508 0.69576896 0.90352678 0.21467181 0.96910829 -388.99508 0 887700 -388.99508 -388.99508 0.17093827 0.13662903 0.2805523 0.095633481 -388.99508 0 887800 -388.99508 -388.99508 0.049740828 0.055412694 -0.06453439 0.15834418 -388.99508 0 887900 -388.99508 -388.99508 0.012518055 0.010911899 0.021379579 0.0052626888 -388.99508 0 887984 -388.99508 -388.99508 7.4765962e-05 -6.4622693e-05 5.1097862e-05 0.00023782272 -388.99508 0 Loop time of 0.833049 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989973397 -388.995083779 -388.995083779 Force two-norm initial, final = 0.735146 4.88126e-07 Force max component initial, final = 0.594887 2.88507e-07 Final line search alpha, max atom move = 1 2.88507e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67651 | 0.67651 | 0.67651 | 0.0 | 81.21 Neigh | 0.059287 | 0.059287 | 0.059287 | 0.0 | 7.12 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 3.11 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.10 Other | | 0.07038 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 887984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887984 -388.9821 -388.9821 -380.13804 -355.29251 -173.1287 -611.9929 -388.9821 0 888000 -388.98882 -388.98882 -10.827011 9.6548951 -103.96376 61.827835 -388.98882 0 888100 -388.99095 -388.99095 20.953256 8.7174785 29.035461 25.106829 -388.99095 0 888200 -388.99108 -388.99108 -0.99105091 -2.6383225 0.39997216 -0.73480239 -388.99108 0 888300 -388.99108 -388.99108 0.07896106 0.0091197611 0.068758905 0.15900451 -388.99108 0 888400 -388.99108 -388.99108 -0.0010052307 -0.019111643 -0.020364152 0.036460103 -388.99108 0 888500 -388.99108 -388.99108 -0.00044970726 -0.00050084306 -0.00036318801 -0.00048509071 -388.99108 0 888600 -388.99108 -388.99108 2.8247954e-05 7.4389008e-05 -6.2264776e-07 1.0977501e-05 -388.99108 0 888700 -388.99108 -388.99108 -5.1757764e-07 -5.4363468e-07 -5.4720251e-07 -4.6189572e-07 -388.99108 0 888800 -388.99108 -388.99108 9.7579978e-10 1.311306e-08 -8.3496129e-08 7.3310468e-08 -388.99108 0 888845 -388.99108 -388.99108 -3.0522262e-09 -3.7776509e-09 -3.0050157e-09 -2.3740119e-09 -388.99108 0 Loop time of 0.973828 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982103124 -388.991078515 -388.991078515 Force two-norm initial, final = 0.900958 7.99927e-12 Force max component initial, final = 0.741938 4.57604e-12 Final line search alpha, max atom move = 1 4.57604e-12 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81602 | 0.81602 | 0.81602 | 0.0 | 83.80 Neigh | 0.040937 | 0.040937 | 0.040937 | 0.0 | 4.20 Comm | 0.029007 | 0.029007 | 0.029007 | 0.0 | 2.98 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.10 Other | | 0.08669 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 888845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888845 -388.9966 -388.9966 -436.9625 -379.49394 -204.29967 -727.09388 -388.9966 0 888900 -389.00924 -389.00924 87.94938 112.75675 20.192822 130.89857 -389.00924 0 889000 -389.01021 -389.01021 -4.2077161 -4.9787689 3.7775438 -11.421923 -389.01021 0 889100 -389.01026 -389.01026 6.9876561 6.2011674 8.0487301 6.7130708 -389.01026 0 889200 -389.01027 -389.01027 0.070245746 -0.42808025 0.12342216 0.51539533 -389.01027 0 889300 -389.01027 -389.01027 0.041213681 0.047756122 0.039440793 0.036444129 -389.01027 0 889400 -389.01027 -389.01027 0.027483334 0.033262186 0.020922887 0.028264929 -389.01027 0 889500 -389.01027 -389.01027 0.0012990808 0.0013877244 0.0010983746 0.0014111433 -389.01027 0 889600 -389.01027 -389.01027 -8.8853941e-07 4.87549e-05 -4.5714627e-05 -5.7058907e-06 -389.01027 0 889624 -389.01027 -389.01027 -1.1416294e-07 -4.271847e-07 -2.2789262e-06 2.3636221e-06 -389.01027 0 Loop time of 0.836863 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996603326 -389.010265571 -389.010265571 Force two-norm initial, final = 1.04678 4.57018e-09 Force max component initial, final = 0.880663 2.86297e-09 Final line search alpha, max atom move = 1 2.86297e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70037 | 0.70037 | 0.70037 | 0.0 | 83.69 Neigh | 0.038636 | 0.038636 | 0.038636 | 0.0 | 4.62 Comm | 0.024723 | 0.024723 | 0.024723 | 0.0 | 2.95 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.10 Other | | 0.07212 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 889624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889624 -389.04352 -389.04352 -468.79192 -368.49931 -226.93888 -810.93757 -389.04352 0 889700 -389.05954 -389.05954 5.481151 -21.962721 30.641907 7.764267 -389.05954 0 889800 -389.06024 -389.06024 0.98442712 -3.0139803 0.74871951 5.2185421 -389.06024 0 889900 -389.06025 -389.06025 -2.4644632 3.2915233 -7.0246854 -3.6602276 -389.06025 0 890000 -389.06025 -389.06025 -0.010091687 -0.15198299 0.25450237 -0.13279444 -389.06025 0 890081 -389.06025 -389.06025 -0.0056507332 -0.0072533406 -0.0049312706 -0.0047675884 -389.06025 0 Loop time of 0.571262 on 1 procs for 457 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 = -389.043518447 -389.060251917 -389.060251917 Force two-norm initial, final = 1.14025 1.23375e-05 Force max component initial, final = 0.98107 8.76337e-06 Final line search alpha, max atom move = 1 8.76337e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44234 | 0.44234 | 0.44234 | 0.0 | 77.43 Neigh | 0.063115 | 0.063115 | 0.063115 | 0.0 | 11.05 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 3.24 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.04668 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 890081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890081 -389.1239 -389.1239 -461.92796 -320.1705 -231.56014 -834.05323 -389.1239 0 890100 -389.13545 -389.13545 -60.316655 -62.225753 112.90469 -231.6289 -389.13545 0 890200 -389.1394 -389.1394 21.614101 -16.956398 31.096838 50.701862 -389.1394 0 890300 -389.13983 -389.13983 -0.66143015 0.45327202 -1.5120595 -0.925503 -389.13983 0 890400 -389.13986 -389.13986 0.25131914 0.61462539 -0.036468385 0.17580042 -389.13986 0 890500 -389.13986 -389.13986 -0.058386601 -0.07808539 -0.25203013 0.15495572 -389.13986 0 890600 -389.13986 -389.13986 0.00020676223 0.00033164656 0.00063558156 -0.00034694143 -389.13986 0 890700 -389.13986 -389.13986 8.5893595e-07 1.7188707e-05 -3.411768e-06 -1.1200131e-05 -389.13986 0 890800 -389.13986 -389.13986 4.8261088e-06 5.350068e-06 5.5358192e-06 3.5924394e-06 -389.13986 0 890900 -389.13986 -389.13986 5.2174448e-09 -1.1903225e-10 8.6567221e-09 7.1146445e-09 -389.13986 0 890939 -389.13986 -389.13986 2.3343979e-11 -3.6358611e-09 6.2113574e-09 -2.5054644e-09 -389.13986 0 Loop time of 1.00112 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123904686 -389.139857081 -389.139857081 Force two-norm initial, final = 1.14667 1.12709e-11 Force max component initial, final = 1.00777 7.49669e-12 Final line search alpha, max atom move = 1 7.49669e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8251 | 0.8251 | 0.8251 | 0.0 | 82.42 Neigh | 0.058476 | 0.058476 | 0.058476 | 0.0 | 5.84 Comm | 0.029963 | 0.029963 | 0.029963 | 0.0 | 2.99 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.09 Other | | 0.08645 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 112 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 : 890939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890939 -389.22663 -389.22663 -419.41451 -251.28979 -215.75923 -791.1945 -389.22663 0 891000 -389.23823 -389.23823 -48.418094 -70.169171 -62.610457 -12.474654 -389.23823 0 891100 -389.23901 -389.23901 -13.590903 -11.712766 -14.486766 -14.573177 -389.23901 0 891200 -389.23905 -389.23905 -0.93625151 0.072277767 -0.96399256 -1.9170398 -389.23905 0 891300 -389.23905 -389.23905 4.0116378 4.0984953 3.4007507 4.5356672 -389.23905 0 891400 -389.23905 -389.23905 -0.058633741 -0.053339383 -0.056358949 -0.066202892 -389.23905 0 891500 -389.23905 -389.23905 -0.16528495 -0.13705119 -0.17447532 -0.18432834 -389.23905 0 891573 -389.23905 -389.23905 -4.2248044e-05 0.00013858994 -0.00087241749 0.00060708342 -389.23905 0 Loop time of 0.758312 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226632264 -389.239049143 -389.239049143 Force two-norm initial, final = 1.06679 4.31402e-06 Force max component initial, final = 0.954903 1.05202e-06 Final line search alpha, max atom move = 1 1.05202e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60547 | 0.60547 | 0.60547 | 0.0 | 79.84 Neigh | 0.065134 | 0.065134 | 0.065134 | 0.0 | 8.59 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 3.15 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.10 Other | | 0.06298 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 130 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 : 891573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891573 -389.33591 -389.33591 -358.04753 -186.0937 -185.44107 -702.6078 -389.33591 0 891600 -389.34292 -389.34292 -13.620401 -7.2726196 106.00565 -139.59423 -389.34292 0 891700 -389.34429 -389.34429 -5.904261 -6.0793153 -0.42615876 -11.207309 -389.34429 0 891800 -389.34433 -389.34433 -5.3275956 -2.2792748 -4.4983606 -9.2051513 -389.34433 0 891900 -389.34434 -389.34434 -5.6576505 -2.7363865 -5.8046877 -8.4318772 -389.34434 0 892000 -389.34436 -389.34436 -0.96642568 -0.9609364 -1.0981968 -0.84014379 -389.34436 0 892100 -389.34436 -389.34436 -0.038207142 -0.044581487 -0.053832679 -0.01620726 -389.34436 0 892200 -389.34436 -389.34436 -0.00029757645 0.0023933551 -0.0010863262 -0.0021997583 -389.34436 0 892300 -389.34436 -389.34436 0.00019839029 6.0288986e-05 0.00055218481 -1.7302919e-05 -389.34436 0 892400 -389.34436 -389.34436 6.1321851e-10 2.9969147e-07 4.3921781e-08 -3.4177359e-07 -389.34436 0 892500 -389.34436 -389.34436 -9.4596032e-10 -2.0192667e-09 -4.7348554e-10 -3.4512871e-10 -389.34436 0 892580 -389.34436 -389.34436 1.2667045e-08 4.6738165e-08 9.0319067e-10 -9.6402205e-09 -389.34436 0 Loop time of 1.20173 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 = -389.335911666 -389.344358453 -389.344358453 Force two-norm initial, final = 0.93307 5.77178e-11 Force max component initial, final = 0.847224 5.63061e-11 Final line search alpha, max atom move = 1 5.63061e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97565 | 0.97565 | 0.97565 | 0.0 | 81.19 Neigh | 0.085062 | 0.085062 | 0.085062 | 0.0 | 7.08 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 3.08 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.10 Other | | 0.1026 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 165 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 : 892580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892580 -389.43833 -389.43833 -293.6503 -140.80322 -148.06862 -592.07907 -389.43833 0 892600 -389.44258 -389.44258 -178.67001 -188.39382 -199.03306 -148.58315 -389.44258 0 892700 -389.44353 -389.44353 18.636935 1.5595114 25.94269 28.408603 -389.44353 0 892800 -389.44355 -389.44355 3.1931313 3.6964897 1.9298082 3.9530959 -389.44355 0 892900 -389.44355 -389.44355 1.4214204 1.401488 0.86032307 2.0024501 -389.44355 0 893000 -389.44355 -389.44355 -0.059065472 -0.074759595 -0.07737242 -0.0250644 -389.44355 0 893100 -389.44355 -389.44355 -0.0035398073 0.00090399357 0.0044186702 -0.015942086 -389.44355 0 893200 -389.44355 -389.44355 0.00037312872 0.0004239097 0.00032833447 0.00036714198 -389.44355 0 893300 -389.44355 -389.44355 -2.8055152e-06 -2.2903504e-05 1.5559429e-05 -1.0724706e-06 -389.44355 0 893400 -389.44355 -389.44355 -7.4780114e-08 -6.7548905e-08 -5.1188213e-08 -1.0560322e-07 -389.44355 0 893493 -389.44355 -389.44355 3.9506395e-09 7.3505252e-10 7.3781936e-09 3.7386725e-09 -389.44355 0 Loop time of 1.06982 on 1 procs for 913 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438330008 -389.443553664 -389.443553664 Force two-norm initial, final = 0.77825 1.07279e-11 Force max component initial, final = 0.713469 8.88651e-12 Final line search alpha, max atom move = 1 8.88651e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87277 | 0.87277 | 0.87277 | 0.0 | 81.58 Neigh | 0.069321 | 0.069321 | 0.069321 | 0.0 | 6.48 Comm | 0.033386 | 0.033386 | 0.033386 | 0.0 | 3.12 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.09 Other | | 0.09315 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 893493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893493 -389.52473 -389.52473 -235.10796 -120.91137 -108.99137 -475.42114 -389.52473 0 893500 -389.52651 -389.52651 -14.836474 -5.7634133 -2.9517436 -35.794264 -389.52651 0 893600 -389.52768 -389.52768 -2.7733713 -6.7742005 0.27947089 -1.8253843 -389.52768 0 893700 -389.52768 -389.52768 -0.79426062 -0.44422647 -0.58551643 -1.353039 -389.52768 0 893800 -389.52768 -389.52768 -0.466634 -0.23548603 -0.54263779 -0.62177817 -389.52768 0 893900 -389.52768 -389.52768 -0.34790271 -0.66885146 -0.1847953 -0.19006137 -389.52768 0 894000 -389.52768 -389.52768 -0.13122475 -0.012578931 -0.1725609 -0.20853442 -389.52768 0 894100 -389.52768 -389.52768 -0.27704739 -0.52043394 -0.21276576 -0.097942485 -389.52768 0 894200 -389.52768 -389.52768 -0.13805272 -0.15466252 -0.13838427 -0.12111137 -389.52768 0 894292 -389.52768 -389.52768 0.016844059 0.014745886 0.018917895 0.016868394 -389.52768 0 Loop time of 0.878822 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524731588 -389.527683927 -389.527683927 Force two-norm initial, final = 0.622824 3.63716e-05 Force max component initial, final = 0.572616 2.27765e-05 Final line search alpha, max atom move = 1 2.27765e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74776 | 0.74776 | 0.74776 | 0.0 | 85.09 Neigh | 0.027372 | 0.027372 | 0.027372 | 0.0 | 3.11 Comm | 0.025457 | 0.025457 | 0.025457 | 0.0 | 2.90 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.0772 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 894292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894292 -389.58978 -389.58978 -176.83563 -110.24972 -70.17328 -350.08389 -389.58978 0 894300 -389.59065 -389.59065 40.893211 37.053958 35.89485 49.730824 -389.59065 0 894400 -389.5912 -389.5912 -1.0636514 4.6992039 -2.7389772 -5.151181 -389.5912 0 894500 -389.59121 -389.59121 -0.95805986 -0.84999777 -0.65266558 -1.3715162 -389.59121 0 894600 -389.59121 -389.59121 0.40622254 0.34523574 0.61311914 0.26031274 -389.59121 0 894700 -389.59121 -389.59121 0.15352149 0.13048217 0.16938164 0.16070067 -389.59121 0 894800 -389.59121 -389.59121 0.00038095334 -0.00070336372 0.0047070337 -0.00286081 -389.59121 0 894900 -389.59121 -389.59121 0.00044311606 0.00064075309 0.0003573457 0.00033124937 -389.59121 0 895000 -389.59121 -389.59121 2.5764599e-08 -1.0136779e-05 1.1029694e-05 -8.1562157e-07 -389.59121 0 895100 -389.59121 -389.59121 2.5860114e-08 2.2335024e-08 2.1371497e-08 3.3873822e-08 -389.59121 0 895172 -389.59121 -389.59121 -2.8431688e-08 -4.4014398e-08 -1.9097342e-08 -2.2183323e-08 -389.59121 0 Loop time of 1.0395 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.589781778 -389.591212725 -389.591212725 Force two-norm initial, final = 0.461768 6.44059e-11 Force max component initial, final = 0.421507 5.2978e-11 Final line search alpha, max atom move = 1 5.2978e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85802 | 0.85802 | 0.85802 | 0.0 | 82.54 Neigh | 0.057764 | 0.057764 | 0.057764 | 0.0 | 5.56 Comm | 0.031644 | 0.031644 | 0.031644 | 0.0 | 3.04 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.09 Other | | 0.09092 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 116 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895172 -389.63092 -389.63092 -112.72561 -85.792034 -33.037103 -219.34769 -389.63092 0 895200 -389.63137 -389.63137 10.980655 5.8152517 17.193198 9.9335151 -389.63137 0 895300 -389.63144 -389.63144 0.26790122 0.22622876 0.017684726 0.55979019 -389.63144 0 895400 -389.63144 -389.63144 0.15385469 0.056069231 0.24165637 0.16383847 -389.63144 0 895500 -389.63144 -389.63144 0.21110463 0.39527229 0.19136143 0.046680174 -389.63144 0 895600 -389.63144 -389.63144 0.0024414457 0.017736332 0.0020210261 -0.01243302 -389.63144 0 895630 -389.63144 -389.63144 0.0006795689 0.00065690872 0.0013882689 -6.4708824e-06 -389.63144 0 Loop time of 0.528801 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.630924166 -389.631440337 -389.631440337 Force two-norm initial, final = 0.293067 5.38368e-06 Force max component initial, final = 0.264034 1.67073e-06 Final line search alpha, max atom move = 1 1.67073e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 82.91 Neigh | 0.027704 | 0.027704 | 0.027704 | 0.0 | 5.24 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 3.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.04601 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 895630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895630 -389.64819 -389.64819 -47.900487 -51.541764 0.24866579 -92.408361 -389.64819 0 895700 -389.64827 -389.64827 0.23589376 -0.033813341 0.44571308 0.29578156 -389.64827 0 895800 -389.64827 -389.64827 0.0029732093 0.31280609 -0.30386986 -1.6599992e-05 -389.64827 0 895900 -389.64827 -389.64827 0.0024365478 -0.014653868 0.0100995 0.011864012 -389.64827 0 896000 -389.64827 -389.64827 -0.030623267 -0.03016188 -0.034019762 -0.02768816 -389.64827 0 896100 -389.64827 -389.64827 -0.0013930552 -0.00097374503 -0.0021972544 -0.0010081661 -389.64827 0 896200 -389.64827 -389.64827 -7.9286199e-06 -9.6055449e-06 -6.1021483e-06 -8.0781666e-06 -389.64827 0 896300 -389.64827 -389.64827 -2.9685851e-08 -2.2122406e-08 -3.3874384e-08 -3.3060764e-08 -389.64827 0 896336 -389.64827 -389.64827 -1.1022336e-10 3.4153808e-09 7.071673e-09 -1.0817724e-08 -389.64827 0 Loop time of 0.773409 on 1 procs for 706 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648185479 -389.648272453 -389.648272453 Force two-norm initial, final = 0.129852 2.3654e-11 Force max component initial, final = 0.111218 1.302e-11 Final line search alpha, max atom move = 1 1.302e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67115 | 0.67115 | 0.67115 | 0.0 | 86.78 Neigh | 0.0095828 | 0.0095828 | 0.0095828 | 0.0 | 1.24 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 2.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.10 Other | | 0.06995 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 896336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896336 -389.64389 -389.64389 12.863553 -14.186113 28.001947 24.774826 -389.64389 0 896400 -389.64389 -389.64389 1.5504456 0.43291187 1.7267615 2.4916634 -389.64389 0 896500 -389.64389 -389.64389 0.056859883 0.066757616 0.10260268 0.0012193479 -389.64389 0 896600 -389.64389 -389.64389 0.0048861694 0.0050017564 0.01373653 -0.0040797784 -389.64389 0 896700 -389.64389 -389.64389 1.4688577e-05 0.0015147491 -0.0013294486 -0.00014123485 -389.64389 0 896766 -389.64389 -389.64389 -2.3309239e-05 -2.0789403e-05 -2.3902207e-05 -2.5236106e-05 -389.64389 0 Loop time of 0.450793 on 1 procs for 430 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 = -389.643885703 -389.643892429 -389.643892429 Force two-norm initial, final = 0.0485674 4.96007e-08 Force max component initial, final = 0.0336996 3.03707e-08 Final line search alpha, max atom move = 1 3.03707e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39528 | 0.39528 | 0.39528 | 0.0 | 87.69 Neigh | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.36 Comm | 0.012615 | 0.012615 | 0.012615 | 0.0 | 2.80 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.10 Other | | 0.0407 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 896766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896766 -389.62208 -389.62208 66.593185 22.074009 49.121499 128.58405 -389.62208 0 896800 -389.62221 -389.62221 3.1017964 3.6558944 4.6357324 1.0137625 -389.62221 0 896900 -389.62223 -389.62223 1.7516703 0.16060987 3.6631499 1.431251 -389.62223 0 897000 -389.62223 -389.62223 0.50064309 0.22538768 1.0757098 0.20083177 -389.62223 0 897100 -389.62223 -389.62223 0.55952977 1.1983413 0.3638855 0.11636248 -389.62223 0 897200 -389.62223 -389.62223 -0.038934459 -0.017540317 -0.07837411 -0.02088895 -389.62223 0 897300 -389.62223 -389.62223 -0.0047028147 -0.0063561274 -0.0043891666 -0.00336315 -389.62223 0 897400 -389.62223 -389.62223 -0.00018729026 -0.00018944079 -0.00026955222 -0.00010287777 -389.62223 0 897500 -389.62223 -389.62223 2.5552224e-05 2.2066011e-05 -0.00010321024 0.0001578009 -389.62223 0 897600 -389.62223 -389.62223 1.8088772e-07 1.6521432e-07 2.0737001e-07 1.7007884e-07 -389.62223 0 897700 -389.62223 -389.62223 9.6715922e-10 5.3639912e-10 -3.8172385e-09 6.1823171e-09 -389.62223 0 897732 -389.62223 -389.62223 1.3369764e-09 1.7932626e-10 5.0851354e-11 3.7807516e-09 -389.62223 0 Loop time of 1.04209 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.622076192 -389.622229332 -389.622229332 Force two-norm initial, final = 0.170858 4.85479e-12 Force max component initial, final = 0.15475 4.54992e-12 Final line search alpha, max atom move = 1 4.54992e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89443 | 0.89443 | 0.89443 | 0.0 | 85.83 Neigh | 0.023895 | 0.023895 | 0.023895 | 0.0 | 2.29 Comm | 0.029796 | 0.029796 | 0.029796 | 0.0 | 2.86 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.09269 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 897732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897732 -389.58791 -389.58791 111.05834 54.08346 62.883426 216.20814 -389.58791 0 897800 -389.58832 -389.58832 4.7223232 2.5118648 8.0139125 3.6411925 -389.58832 0 897900 -389.58833 -389.58833 0.61284727 0.77838923 0.45144808 0.6087045 -389.58833 0 898000 -389.58833 -389.58833 -0.002430909 0.00015464049 0.019595294 -0.027042661 -389.58833 0 898100 -389.58833 -389.58833 0.0092742951 0.11455155 0.015206512 -0.10193518 -389.58833 0 898200 -389.58833 -389.58833 -1.8545362e-05 3.1113676e-05 -1.9365802e-05 -6.7383961e-05 -389.58833 0 898233 -389.58833 -389.58833 1.8553176e-05 -0.00043468004 -0.00025203177 0.00074237134 -389.58833 0 Loop time of 0.589218 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587911669 -389.588334148 -389.588334148 Force two-norm initial, final = 0.283448 1.08424e-06 Force max component initial, final = 0.260227 8.93451e-07 Final line search alpha, max atom move = 1 8.93451e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49709 | 0.49709 | 0.49709 | 0.0 | 84.36 Neigh | 0.021827 | 0.021827 | 0.021827 | 0.0 | 3.70 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 2.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.10 Other | | 0.05236 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 898233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898233 -389.54699 -389.54699 144.00961 78.627961 68.797862 284.603 -389.54699 0 898300 -389.54768 -389.54768 1.8230441 1.9416355 1.7290866 1.7984101 -389.54768 0 898400 -389.54771 -389.54771 0.61927974 0.68377576 0.35793841 0.81612504 -389.54771 0 898500 -389.54771 -389.54771 0.88443643 0.51822194 1.2953927 0.8396946 -389.54771 0 898600 -389.54771 -389.54771 -0.038994426 -0.030411033 0.0048910553 -0.091463302 -389.54771 0 898700 -389.54771 -389.54771 0.017958675 0.15312154 -0.017919903 -0.081325612 -389.54771 0 898800 -389.54771 -389.54771 0.001381351 0.0095416377 -2.192531e-05 -0.0053756593 -389.54771 0 898900 -389.54771 -389.54771 8.6663842e-05 0.00010990411 -0.00011331853 0.00026340595 -389.54771 0 899000 -389.54771 -389.54771 8.3607726e-06 4.0392414e-06 3.1724061e-06 1.787067e-05 -389.54771 0 899100 -389.54771 -389.54771 3.6053105e-08 2.7128108e-08 8.3777581e-08 -2.7463739e-09 -389.54771 0 899148 -389.54771 -389.54771 -2.5431999e-09 -1.8790976e-09 -2.4228367e-09 -3.3276654e-09 -389.54771 0 Loop time of 1.00006 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 = -389.546990514 -389.547709972 -389.547709972 Force two-norm initial, final = 0.370513 7.81998e-12 Force max component initial, final = 0.342598 4.00536e-12 Final line search alpha, max atom move = 1 4.00536e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86137 | 0.86137 | 0.86137 | 0.0 | 86.13 Neigh | 0.018064 | 0.018064 | 0.018064 | 0.0 | 1.81 Comm | 0.028611 | 0.028611 | 0.028611 | 0.0 | 2.86 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.10 Other | | 0.09082 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 899148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899148 -389.50467 -389.50467 162.66416 91.581998 66.443792 329.96668 -389.50467 0 899200 -389.50556 -389.50556 13.03083 40.153919 -18.138732 17.077303 -389.50556 0 899300 -389.50562 -389.50562 -0.84993196 0.43818771 -3.3787942 0.39081062 -389.50562 0 899400 -389.50562 -389.50562 -0.40214501 -0.45364435 -0.36584434 -0.38694635 -389.50562 0 899500 -389.50562 -389.50562 0.00010333208 0.0045611474 -0.0052435426 0.00099239146 -389.50562 0 899600 -389.50562 -389.50562 -2.2263266e-06 -8.1083122e-07 -4.2367775e-06 -1.6313711e-06 -389.50562 0 899682 -389.50562 -389.50562 1.5788884e-08 9.9584357e-09 1.5733652e-08 2.1674565e-08 -389.50562 0 Loop time of 0.592904 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504670221 -389.50561868 -389.50561868 Force two-norm initial, final = 0.425652 3.49174e-11 Force max component initial, final = 0.397286 2.60933e-11 Final line search alpha, max atom move = 1 2.60933e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49118 | 0.49118 | 0.49118 | 0.0 | 82.84 Neigh | 0.032634 | 0.032634 | 0.032634 | 0.0 | 5.50 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 3.01 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.10 Other | | 0.05061 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 899682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899682 -389.4654 -389.4654 165.0207 89.517686 56.918431 348.62599 -389.4654 0 899700 -389.46615 -389.46615 -113.61555 -136.05751 -110.79737 -93.991758 -389.46615 0 899800 -389.46641 -389.46641 -22.380526 -15.872928 -21.917799 -29.350851 -389.46641 0 899900 -389.46643 -389.46643 -0.74652898 0.68742366 -2.1355009 -0.79150968 -389.46643 0 900000 -389.46643 -389.46643 -0.1213023 -0.0054709289 -0.52859757 0.17016159 -389.46643 0 900100 -389.46643 -389.46643 -0.0006231131 0.0075828772 -0.0029551916 -0.006497025 -389.46643 0 900200 -389.46643 -389.46643 -2.7193187e-06 -3.7882363e-05 7.6220793e-06 2.2102327e-05 -389.46643 0 900300 -389.46643 -389.46643 1.9151746e-08 1.3674903e-08 2.1911846e-09 4.158915e-08 -389.46643 0 900347 -389.46643 -389.46643 -6.1023013e-10 -1.7342149e-09 -3.908107e-09 3.8116315e-09 -389.46643 0 Loop time of 0.775258 on 1 procs for 665 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465403311 -389.466429821 -389.466429821 Force two-norm initial, final = 0.443981 9.11444e-12 Force max component initial, final = 0.419852 4.70856e-12 Final line search alpha, max atom move = 1 4.70856e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63072 | 0.63072 | 0.63072 | 0.0 | 81.36 Neigh | 0.054009 | 0.054009 | 0.054009 | 0.0 | 6.97 Comm | 0.023876 | 0.023876 | 0.023876 | 0.0 | 3.08 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.10 Other | | 0.06576 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 106 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 : 900347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900347 -389.43235 -389.43235 155.84383 76.766925 46.345331 344.41922 -389.43235 0 900400 -389.43321 -389.43321 -14.731024 -37.26705 -15.559266 8.6332455 -389.43321 0 900500 -389.4333 -389.4333 0.53973899 0.54286549 0.54771355 0.52863794 -389.4333 0 900600 -389.4333 -389.4333 0.34892832 0.11037467 0.34191473 0.59449555 -389.4333 0 900700 -389.4333 -389.4333 0.00026086848 -0.0053141252 0.011966076 -0.0058693457 -389.4333 0 900719 -389.4333 -389.4333 -0.0010439511 -0.0027016754 0.00097035559 -0.0014005333 -389.4333 0 Loop time of 0.427925 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432350549 -389.433300881 -389.433300881 Force two-norm initial, final = 0.432844 9.77657e-06 Force max component initial, final = 0.41489 3.2552e-06 Final line search alpha, max atom move = 1 3.2552e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35285 | 0.35285 | 0.35285 | 0.0 | 82.46 Neigh | 0.025007 | 0.025007 | 0.025007 | 0.0 | 5.84 Comm | 0.013015 | 0.013015 | 0.013015 | 0.0 | 3.04 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.09 Other | | 0.03656 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 900719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900719 -389.40748 -389.40748 139.57658 57.496743 38.219513 323.01348 -389.40748 0 900800 -389.40822 -389.40822 8.6390148 17.021383 -0.14215352 9.0378147 -389.40822 0 900900 -389.40824 -389.40824 -2.3055718 -2.7571784 -2.7156811 -1.4438557 -389.40824 0 901000 -389.40824 -389.40824 0.42513681 0.46279132 0.62746202 0.18515709 -389.40824 0 901100 -389.40824 -389.40824 -0.00056671676 -0.0021681461 -0.00079401823 0.001262014 -389.40824 0 901200 -389.40824 -389.40824 -3.7307875e-05 7.7587767e-05 0.00065291506 -0.00084242645 -389.40824 0 901300 -389.40824 -389.40824 1.1651976e-06 1.1418447e-05 1.1255886e-05 -1.917874e-05 -389.40824 0 901400 -389.40824 -389.40824 1.6558276e-08 7.4315233e-08 -1.1576178e-07 9.1121372e-08 -389.40824 0 901500 -389.40824 -389.40824 1.1529193e-08 1.9117838e-08 9.589337e-09 5.8804035e-09 -389.40824 0 901522 -389.40824 -389.40824 2.3369736e-09 3.2558566e-09 -3.2077732e-09 6.9628373e-09 -389.40824 0 Loop time of 0.883466 on 1 procs for 803 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 = -389.407476166 -389.408243622 -389.408243622 Force two-norm initial, final = 0.400909 1.0119e-11 Force max component initial, final = 0.389201 8.38821e-12 Final line search alpha, max atom move = 1 8.38821e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74641 | 0.74641 | 0.74641 | 0.0 | 84.49 Neigh | 0.033339 | 0.033339 | 0.033339 | 0.0 | 3.77 Comm | 0.025767 | 0.025767 | 0.025767 | 0.0 | 2.92 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.07689 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 901522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901522 -389.39167 -389.39167 117.48752 33.00738 32.598256 286.85691 -389.39167 0 901600 -389.39218 -389.39218 3.9098623 8.0095005 -1.3742505 5.0943368 -389.39218 0 901700 -389.3922 -389.3922 1.2124475 1.4608883 1.5107749 0.66567929 -389.3922 0 901800 -389.3922 -389.3922 0.91887636 0.94116103 0.4858998 1.3295682 -389.3922 0 901900 -389.3922 -389.3922 1.007966 0.47740306 -0.63997562 3.1864705 -389.3922 0 902000 -389.3922 -389.3922 0.014211624 -0.026082317 -0.028667336 0.097384525 -389.3922 0 902100 -389.3922 -389.3922 0.0030513163 0.00094379601 -0.00034795843 0.0085581115 -389.3922 0 902200 -389.3922 -389.3922 -0.0010181234 -0.002036188 -0.0019272001 0.00090901779 -389.3922 0 902300 -389.3922 -389.3922 3.536037e-06 1.610896e-05 2.1518402e-05 -2.7019251e-05 -389.3922 0 902400 -389.3922 -389.3922 2.5396388e-09 -3.3855775e-09 4.3452618e-10 1.0569968e-08 -389.3922 0 902500 -389.3922 -389.3922 -8.6974372e-10 5.2554434e-09 -2.1778217e-09 -5.6868528e-09 -389.3922 0 902508 -389.3922 -389.3922 2.940634e-09 2.8402776e-09 2.5026996e-09 3.4789248e-09 -389.3922 0 Loop time of 1.09154 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391666385 -389.392203607 -389.392203607 Force two-norm initial, final = 0.352043 6.88091e-12 Force max component initial, final = 0.345715 4.19209e-12 Final line search alpha, max atom move = 1 4.19209e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94083 | 0.94083 | 0.94083 | 0.0 | 86.19 Neigh | 0.019029 | 0.019029 | 0.019029 | 0.0 | 1.74 Comm | 0.031114 | 0.031114 | 0.031114 | 0.0 | 2.85 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.10 Other | | 0.09921 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 902508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902508 -389.38487 -389.38487 91.199581 5.2543232 28.759548 239.58487 -389.38487 0 902600 -389.38517 -389.38517 8.7278857 1.4615802 9.4309414 15.291135 -389.38517 0 902700 -389.38519 -389.38519 2.2875813 4.0453209 0.040945552 2.7764776 -389.38519 0 902800 -389.3852 -389.3852 2.3173471 3.5747811 -0.6821391 4.0593994 -389.3852 0 902900 -389.3852 -389.3852 -0.32338164 -0.091909654 -0.26051885 -0.61771643 -389.3852 0 903000 -389.3852 -389.3852 -0.038371749 0.068223344 -0.01402492 -0.16931367 -389.3852 0 903100 -389.3852 -389.3852 -0.0061540976 -0.041728397 -0.0082827283 0.031548833 -389.3852 0 903121 -389.3852 -389.3852 0.014499991 0.0208724 0.03348516 -0.010857586 -389.3852 0 Loop time of 0.713441 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384874492 -389.38520344 -389.38520344 Force two-norm initial, final = 0.292209 9.21086e-05 Force max component initial, final = 0.2888 4.03733e-05 Final line search alpha, max atom move = 1 4.03733e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58153 | 0.58153 | 0.58153 | 0.0 | 81.51 Neigh | 0.047023 | 0.047023 | 0.047023 | 0.0 | 6.59 Comm | 0.022172 | 0.022172 | 0.022172 | 0.0 | 3.11 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.06195 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 903121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903121 -389.38632 -389.38632 62.8292 -23.058786 25.757628 185.78876 -389.38632 0 903200 -389.38651 -389.38651 0.039141072 -1.3957041 0.67301771 0.8401096 -389.38651 0 903300 -389.38651 -389.38651 0.75651396 0.82869838 0.7864359 0.6544076 -389.38651 0 903400 -389.38651 -389.38651 -0.010134616 -0.070197053 -0.022367519 0.062160723 -389.38651 0 903500 -389.38651 -389.38651 -0.0044047497 -0.0046928108 -0.0037962761 -0.0047251621 -389.38651 0 903600 -389.38651 -389.38651 -1.3175902e-05 -9.4396798e-06 -1.1227032e-05 -1.8860993e-05 -389.38651 0 903700 -389.38651 -389.38651 -3.7798252e-09 3.9221155e-08 1.0053644e-08 -6.0614275e-08 -389.38651 0 903800 -389.38651 -389.38651 -3.0648444e-08 -6.5189942e-08 1.0338276e-08 -3.7093666e-08 -389.38651 0 903803 -389.38651 -389.38651 9.1018113e-09 1.1368815e-08 6.1312646e-09 9.8053544e-09 -389.38651 0 Loop time of 0.746515 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386322001 -389.386512847 -389.386512847 Force two-norm initial, final = 0.229463 2.22233e-11 Force max component initial, final = 0.223987 1.37089e-11 Final line search alpha, max atom move = 1 1.37089e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63037 | 0.63037 | 0.63037 | 0.0 | 84.44 Neigh | 0.027851 | 0.027851 | 0.027851 | 0.0 | 3.73 Comm | 0.021946 | 0.021946 | 0.021946 | 0.0 | 2.94 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.09 Other | | 0.06551 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 903803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903803 -389.39463 -389.39463 34.82813 -48.994945 22.782801 130.69653 -389.39463 0 903900 -389.39476 -389.39476 0.81254915 0.77533499 0.061030599 1.6012819 -389.39476 0 904000 -389.39476 -389.39476 -0.079816264 0.33945602 -0.129326 -0.44957881 -389.39476 0 904100 -389.39476 -389.39476 -0.042347375 -0.037977113 -0.043630018 -0.045434993 -389.39476 0 904200 -389.39476 -389.39476 0.017382013 0.031765861 -0.0057843021 0.026164479 -389.39476 0 904222 -389.39476 -389.39476 -8.65377e-05 0.0083507515 -0.02120417 0.012593806 -389.39476 0 Loop time of 0.460286 on 1 procs for 419 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 = -389.394633995 -389.394764375 -389.394764375 Force two-norm initial, final = 0.173792 3.1788e-05 Force max component initial, final = 0.157584 2.55677e-05 Final line search alpha, max atom move = 1 2.55677e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39392 | 0.39392 | 0.39392 | 0.0 | 85.58 Neigh | 0.0099211 | 0.0099211 | 0.0099211 | 0.0 | 2.16 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 3.01 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.0421 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 904222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904222 -389.40786 -389.40786 9.8626206 -69.491831 19.769326 79.310366 -389.40786 0 904300 -389.40798 -389.40798 -0.16788073 -1.6936393 0.26716712 0.92283001 -389.40798 0 904400 -389.40798 -389.40798 -0.023463518 -0.015580654 -0.040490055 -0.014319847 -389.40798 0 904500 -389.40798 -389.40798 -0.0021767153 -0.0013663274 -0.0037195746 -0.0014442439 -389.40798 0 904600 -389.40798 -389.40798 -0.00036485543 0.00023211338 -0.00051191347 -0.0008147662 -389.40798 0 904700 -389.40798 -389.40798 -0.00018162013 -0.00022419211 -7.4544811e-05 -0.00024612346 -389.40798 0 904800 -389.40798 -389.40798 -5.0166749e-08 3.4807602e-07 -3.6619425e-07 -1.3238202e-07 -389.40798 0 904823 -389.40798 -389.40798 5.6253435e-08 5.9041102e-08 3.6687218e-08 7.3031985e-08 -389.40798 0 Loop time of 0.631963 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407864021 -389.407984219 -389.407984219 Force two-norm initial, final = 0.135162 1.59771e-10 Force max component initial, final = 0.0956317 8.80527e-11 Final line search alpha, max atom move = 1 8.80527e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54743 | 0.54743 | 0.54743 | 0.0 | 86.62 Neigh | 0.0077033 | 0.0077033 | 0.0077033 | 0.0 | 1.22 Comm | 0.018083 | 0.018083 | 0.018083 | 0.0 | 2.86 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.10 Other | | 0.05798 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 904823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904823 -389.42342 -389.42342 -8.4063563 -80.528362 19.273872 36.035421 -389.42342 0 904900 -389.42354 -389.42354 -0.36387757 0.125507 -1.2498078 0.032668103 -389.42354 0 905000 -389.42354 -389.42354 -0.27599722 0.29668272 -0.60524659 -0.5194278 -389.42354 0 905100 -389.42354 -389.42354 -0.071471601 0.048751086 -0.093218261 -0.16994763 -389.42354 0 905200 -389.42354 -389.42354 0.010124956 -7.7080104e-05 -0.011175316 0.041627263 -389.42354 0 905288 -389.42354 -389.42354 2.2832077e-05 0.00086081687 -0.00076473721 -2.7583427e-05 -389.42354 0 Loop time of 0.505663 on 1 procs for 465 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 = -389.423418598 -389.423535876 -389.423535876 Force two-norm initial, final = 0.116063 1.94795e-06 Force max component initial, final = 0.0971016 1.0381e-06 Final line search alpha, max atom move = 1 1.0381e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43788 | 0.43788 | 0.43788 | 0.0 | 86.59 Neigh | 0.0052588 | 0.0052588 | 0.0052588 | 0.0 | 1.04 Comm | 0.014463 | 0.014463 | 0.014463 | 0.0 | 2.86 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.10 Other | | 0.04746 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 905288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905288 -389.43799 -389.43799 -17.585078 -80.445976 22.736007 4.9547345 -389.43799 0 905300 -389.43808 -389.43808 -0.25629273 -0.070004046 -0.64561406 -0.053260098 -389.43808 0 905400 -389.43809 -389.43809 -0.012498683 0.019289114 -0.055117273 -0.0016678901 -389.43809 0 905500 -389.43809 -389.43809 -0.00063419009 0.0014442741 -0.0015812993 -0.0017655451 -389.43809 0 905600 -389.43809 -389.43809 -0.00041913482 -0.00090502209 0.00048245473 -0.0008348371 -389.43809 0 905700 -389.43809 -389.43809 1.7375707e-05 -2.7228958e-05 6.1632678e-05 1.77234e-05 -389.43809 0 905800 -389.43809 -389.43809 -5.9096492e-09 -1.6512987e-08 -2.6218447e-08 2.5002487e-08 -389.43809 0 905877 -389.43809 -389.43809 -1.0735404e-08 -2.7117061e-09 -1.0402429e-08 -1.9092075e-08 -389.43809 0 Loop time of 0.637007 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 = -389.437994853 -389.438086366 -389.438086366 Force two-norm initial, final = 0.106799 2.80515e-11 Force max component initial, final = 0.0970008 2.30197e-11 Final line search alpha, max atom move = 1 2.30197e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55159 | 0.55159 | 0.55159 | 0.0 | 86.59 Neigh | 0.0073507 | 0.0073507 | 0.0073507 | 0.0 | 1.15 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 2.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.05908 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905877 -389.4478 -389.4478 -15.285971 -67.862842 30.159923 -8.1549931 -389.4478 0 905900 -389.44784 -389.44784 -2.179162 -0.9999101 -4.296682 -1.2408939 -389.44784 0 906000 -389.44784 -389.44784 -0.82363147 -0.2496845 -1.2007727 -1.0204372 -389.44784 0 906100 -389.44784 -389.44784 -0.069126209 -0.13748427 0.071426013 -0.14132037 -389.44784 0 906200 -389.44784 -389.44784 -0.011207485 -0.057168891 -0.01122995 0.034776384 -389.44784 0 906300 -389.44784 -389.44784 -3.4457564e-06 -1.314494e-05 -5.3884591e-06 8.1961304e-06 -389.44784 0 906400 -389.44784 -389.44784 -1.0122211e-06 -1.4094919e-06 -3.641713e-07 -1.2630002e-06 -389.44784 0 906500 -389.44784 -389.44784 5.0403586e-10 -2.2564402e-10 1.4468378e-09 2.9091381e-10 -389.44784 0 906570 -389.44784 -389.44784 9.9539298e-09 1.0023386e-08 1.2573452e-08 7.2649513e-09 -389.44784 0 Loop time of 0.719854 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 = -389.447797947 -389.447839497 -389.447839497 Force two-norm initial, final = 0.0927757 2.20736e-11 Force max component initial, final = 0.0818258 1.51591e-11 Final line search alpha, max atom move = 1 1.51591e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62868 | 0.62868 | 0.62868 | 0.0 | 87.33 Neigh | 0.003562 | 0.003562 | 0.003562 | 0.0 | 0.49 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 2.87 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.10 Other | | 0.06609 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 906570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906570 -389.44893 -389.44893 -1.9645583 -45.789352 41.731656 -1.8359793 -389.44893 0 906600 -389.44893 -389.44893 -0.20762708 -0.11869331 -0.10560154 -0.39858639 -389.44893 0 906700 -389.44893 -389.44893 -0.0088374724 0.0016679268 -0.017879433 -0.010300911 -389.44893 0 906800 -389.44893 -389.44893 -0.0022452724 -0.0054129347 -0.0040918564 0.002768974 -389.44893 0 906900 -389.44893 -389.44893 -0.00010169045 -0.00015370338 -8.5965491e-05 -6.5402479e-05 -389.44893 0 907000 -389.44893 -389.44893 1.1681254e-07 6.8258513e-09 2.1340116e-07 1.3021059e-07 -389.44893 0 907058 -389.44893 -389.44893 3.2483021e-09 1.516685e-08 -2.0133674e-09 -3.4085763e-09 -389.44893 0 Loop time of 0.507352 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448926864 -389.448931119 -389.448931119 Force two-norm initial, final = 0.0747712 2.26893e-11 Force max component initial, final = 0.0552092 1.82883e-11 Final line search alpha, max atom move = 1 1.82883e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44503 | 0.44503 | 0.44503 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 2.82 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.11 Other | | 0.04733 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907058 -389.43784 -389.43784 20.663038 -19.354282 57.553001 23.790394 -389.43784 0 907100 -389.43789 -389.43789 -0.03234609 0.30495704 -0.30336232 -0.098632994 -389.43789 0 907200 -389.43789 -389.43789 0.0067233393 0.011705406 0.00050284603 0.007961766 -389.43789 0 907292 -389.43789 -389.43789 0.00056799145 0.00065699537 -0.0016207959 0.0026677748 -389.43789 0 Loop time of 0.240575 on 1 procs for 234 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 = -389.437837795 -389.437888358 -389.437888358 Force two-norm initial, final = 0.0821822 6.24738e-06 Force max component initial, final = 0.0693927 3.21665e-06 Final line search alpha, max atom move = 1 3.21665e-06 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20966 | 0.20966 | 0.20966 | 0.0 | 87.15 Neigh | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.70 Comm | 0.0068154 | 0.0068154 | 0.0068154 | 0.0 | 2.83 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.10 Other | | 0.02211 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 907292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907292 -389.41188 -389.41188 50.120195 5.1605083 77.335162 67.864915 -389.41188 0 907300 -389.4121 -389.4121 22.974904 41.45407 4.8656843 22.604959 -389.4121 0 907400 -389.41216 -389.41216 0.088997695 -0.15327671 0.03917088 0.38109892 -389.41216 0 907500 -389.41216 -389.41216 -0.0053185861 -0.12485455 0.0058061628 0.10309263 -389.41216 0 907600 -389.41216 -389.41216 -0.080874659 -0.2847082 -0.036256941 0.078341167 -389.41216 0 907700 -389.41216 -389.41216 -0.0010384859 -0.0013046055 -0.0014955181 -0.0003153341 -389.41216 0 907746 -389.41216 -389.41216 -0.00040041754 -0.0009089381 -0.00096739953 0.00067508502 -389.41216 0 Loop time of 0.494339 on 1 procs for 454 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 = -389.411878764 -389.412156867 -389.412156867 Force two-norm initial, final = 0.136176 1.84902e-06 Force max component initial, final = 0.0932477 1.16644e-06 Final line search alpha, max atom move = 1 1.16644e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42428 | 0.42428 | 0.42428 | 0.0 | 85.83 Neigh | 0.0095685 | 0.0095685 | 0.0095685 | 0.0 | 1.94 Comm | 0.014721 | 0.014721 | 0.014721 | 0.0 | 2.98 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.10 Other | | 0.04519 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907746 -389.36983 -389.36983 83.309451 20.839292 100.19088 128.89818 -389.36983 0 907800 -389.37062 -389.37062 -10.273937 -19.499146 -10.379872 -0.94279392 -389.37062 0 907900 -389.37063 -389.37063 -0.010071987 0.28792165 0.016901418 -0.33503903 -389.37063 0 908000 -389.37063 -389.37063 -0.016816072 0.048278322 0.063640472 -0.16236701 -389.37063 0 908100 -389.37063 -389.37063 -0.070578064 -0.098585067 -0.078364092 -0.034785035 -389.37063 0 908200 -389.37063 -389.37063 7.3418178e-06 0.00010038464 5.8815817e-05 -0.00013717501 -389.37063 0 908300 -389.37063 -389.37063 -2.2377042e-07 4.83255e-08 4.6614298e-06 -5.3810665e-06 -389.37063 0 908353 -389.37063 -389.37063 -4.9306818e-10 3.7794409e-07 9.5205397e-07 -1.3314773e-06 -389.37063 0 Loop time of 0.666936 on 1 procs for 607 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 = -389.369829099 -389.370633071 -389.370633071 Force two-norm initial, final = 0.218642 2.13623e-09 Force max component initial, final = 0.155434 1.60562e-09 Final line search alpha, max atom move = 1 1.60562e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56657 | 0.56657 | 0.56657 | 0.0 | 84.95 Neigh | 0.018276 | 0.018276 | 0.018276 | 0.0 | 2.74 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 2.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.0615 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 908353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908353 -389.31238 -389.31238 122.43611 33.950547 124.99268 208.36511 -389.31238 0 908400 -389.31412 -389.31412 7.1963631 22.910158 -12.319266 10.998197 -389.31412 0 908500 -389.31416 -389.31416 0.3173486 0.092313076 0.47932169 0.38041104 -389.31416 0 908600 -389.31416 -389.31416 -0.064098984 -0.080926904 -0.048657745 -0.062712302 -389.31416 0 908700 -389.31416 -389.31416 0.00015067524 -0.010779334 0.010761461 0.00046989802 -389.31416 0 908800 -389.31416 -389.31416 -0.0093827436 -0.0083373922 -0.010396355 -0.0094144834 -389.31416 0 908900 -389.31416 -389.31416 -2.3916512e-05 -2.497807e-05 -2.2800014e-05 -2.3971451e-05 -389.31416 0 909000 -389.31416 -389.31416 -6.7260316e-07 -7.0090754e-07 -6.4809814e-07 -6.688038e-07 -389.31416 0 909048 -389.31416 -389.31416 -4.7855846e-08 -7.4570733e-08 -3.4824863e-08 -3.4171941e-08 -389.31416 0 Loop time of 0.777615 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312384223 -389.314160552 -389.314160552 Force two-norm initial, final = 0.323326 1.37582e-10 Force max component initial, final = 0.251299 8.99716e-11 Final line search alpha, max atom move = 1 8.99716e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64912 | 0.64912 | 0.64912 | 0.0 | 83.48 Neigh | 0.033385 | 0.033385 | 0.033385 | 0.0 | 4.29 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 3.10 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.09 Other | | 0.07013 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 909048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909048 -389.24279 -389.24279 174.31565 66.450015 150.49892 305.99802 -389.24279 0 909100 -389.24607 -389.24607 -9.7231556 -27.477962 -7.3002347 5.6087297 -389.24607 0 909200 -389.24615 -389.24615 -3.5802757 -4.8426438 -1.1379753 -4.7602081 -389.24615 0 909300 -389.24616 -389.24616 -3.1391138 -1.7331706 -4.5163018 -3.167869 -389.24616 0 909400 -389.24616 -389.24616 -0.52541276 -5.1562738 2.6205707 0.95946487 -389.24616 0 909500 -389.24616 -389.24616 0.52674021 0.8574552 0.02677785 0.69598758 -389.24616 0 909600 -389.24616 -389.24616 0.27154111 0.51079978 0.024148936 0.27967461 -389.24616 0 909697 -389.24616 -389.24616 -0.016097983 -0.017793384 -0.010574497 -0.019926069 -389.24616 0 Loop time of 0.704165 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242786926 -389.246163081 -389.246163081 Force two-norm initial, final = 0.452331 8.51933e-05 Force max component initial, final = 0.369139 2.40378e-05 Final line search alpha, max atom move = 1 2.40378e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59337 | 0.59337 | 0.59337 | 0.0 | 84.27 Neigh | 0.026052 | 0.026052 | 0.026052 | 0.0 | 3.70 Comm | 0.021063 | 0.021063 | 0.021063 | 0.0 | 2.99 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.06287 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 909697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909697 -389.16735 -389.16735 235.05282 117.9031 173.81758 413.43778 -389.16735 0 909700 -389.16802 -389.16802 639.4011 632.03623 593.05776 693.10929 -389.16802 0 909800 -389.17299 -389.17299 -6.3027367 -7.0466835 -5.3614293 -6.5000973 -389.17299 0 909900 -389.17302 -389.17302 0.39781346 0.7588695 0.04425777 0.39031312 -389.17302 0 910000 -389.17303 -389.17303 0.1804835 0.29943449 0.22064877 0.021367254 -389.17303 0 910100 -389.17303 -389.17303 0.0016463452 -0.0084271832 0.0014102679 0.011955951 -389.17303 0 910200 -389.17303 -389.17303 -0.00094349303 -0.0011035499 -0.00099248985 -0.00073443936 -389.17303 0 910300 -389.17303 -389.17303 1.7792879e-07 3.7683356e-07 2.846714e-07 -1.2771861e-07 -389.17303 0 910358 -389.17303 -389.17303 -4.0891763e-07 -5.3263575e-07 -3.4696621e-07 -3.4715092e-07 -389.17303 0 Loop time of 0.747336 on 1 procs for 661 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16735247 -389.173025378 -389.173025378 Force two-norm initial, final = 0.596817 8.80229e-10 Force max component initial, final = 0.498933 6.43252e-10 Final line search alpha, max atom move = 1 6.43252e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61709 | 0.61709 | 0.61709 | 0.0 | 82.57 Neigh | 0.041109 | 0.041109 | 0.041109 | 0.0 | 5.50 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 3.05 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.09 Other | | 0.06548 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 910358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910358 -389.09519 -389.09519 297.52566 183.3141 190.89352 518.36936 -389.09519 0 910400 -389.10322 -389.10322 7.8980294 18.460205 17.395708 -12.161825 -389.10322 0 910500 -389.10364 -389.10364 -2.5452007 -7.5809192 2.3659846 -2.4206674 -389.10364 0 910600 -389.10366 -389.10366 0.10618636 -0.70727814 0.81337511 0.21246211 -389.10366 0 910700 -389.10366 -389.10366 0.016340311 -0.0099536396 0.03906949 0.019905082 -389.10366 0 910800 -389.10366 -389.10366 -0.0012694932 0.0017898969 -0.0001559386 -0.005442438 -389.10366 0 910846 -389.10366 -389.10366 0.00020435077 0.00020602534 0.00015394635 0.00025308062 -389.10366 0 Loop time of 0.541104 on 1 procs for 488 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 = -389.09518943 -389.103656965 -389.103656965 Force two-norm initial, final = 0.74159 7.35724e-07 Force max component initial, final = 0.625897 3.05583e-07 Final line search alpha, max atom move = 1 3.05583e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43506 | 0.43506 | 0.43506 | 0.0 | 80.40 Neigh | 0.042491 | 0.042491 | 0.042491 | 0.0 | 7.85 Comm | 0.017209 | 0.017209 | 0.017209 | 0.0 | 3.18 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.04573 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 910846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910846 -389.03671 -389.03671 351.87153 254.37642 197.05233 604.18586 -389.03671 0 910900 -389.04692 -389.04692 -19.249207 -62.973963 26.802218 -21.575876 -389.04692 0 911000 -389.04767 -389.04767 -3.3018607 -4.2372109 -2.354899 -3.3134722 -389.04767 0 911100 -389.0477 -389.0477 -3.5733877 -4.0961539 -4.8836364 -1.740373 -389.0477 0 911200 -389.04771 -389.04771 -0.81012555 0.48905437 -1.2629326 -1.6564984 -389.04771 0 911300 -389.04771 -389.04771 -0.074469035 -0.098185317 -0.19544576 0.07022397 -389.04771 0 911400 -389.04771 -389.04771 -0.078935842 -0.044960827 -0.074871327 -0.11697537 -389.04771 0 911500 -389.04771 -389.04771 -0.10200271 -0.16143482 -0.14061392 -0.0039594069 -389.04771 0 911600 -389.04771 -389.04771 -0.0066544947 -0.012354676 -0.0085178051 0.00090899707 -389.04771 0 911700 -389.04771 -389.04771 -1.9731051e-05 2.7448655e-06 -6.795859e-05 6.0205718e-06 -389.04771 0 911800 -389.04771 -389.04771 -9.787011e-08 1.1551287e-06 4.4378677e-08 -1.4931177e-06 -389.04771 0 911900 -389.04771 -389.04771 -5.0793597e-09 1.8763349e-08 -4.2511381e-08 8.5099529e-09 -389.04771 0 911991 -389.04771 -389.04771 -1.2059518e-09 1.6980321e-09 -1.2826882e-09 -4.0331993e-09 -389.04771 0 Loop time of 1.23194 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036709266 -389.047708844 -389.047708844 Force two-norm initial, final = 0.864806 7.16529e-12 Force max component initial, final = 0.730037 4.87343e-12 Final line search alpha, max atom move = 1 4.87343e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 84.42 Neigh | 0.047101 | 0.047101 | 0.047101 | 0.0 | 3.82 Comm | 0.036035 | 0.036035 | 0.036035 | 0.0 | 2.93 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.10 Other | | 0.1074 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 87 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 : 911991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911991 -389.00029 -389.00029 385.8247 317.43673 188.6298 651.40758 -389.00029 0 912000 -389.00855 -389.00855 -136.95612 -313.84014 22.916651 -119.94487 -389.00855 0 912100 -389.01225 -389.01225 22.288748 12.002297 28.785599 26.078349 -389.01225 0 912200 -389.0123 -389.0123 -1.1374624 -4.1533552 2.3567759 -1.6158078 -389.0123 0 912300 -389.0123 -389.0123 0.86635365 0.5655724 1.0007375 1.0327511 -389.0123 0 912400 -389.0123 -389.0123 0.0030584129 -0.0028181701 0.013927744 -0.0019343352 -389.0123 0 912500 -389.0123 -389.0123 -0.018463796 -0.021027475 0.0061269016 -0.040490814 -389.0123 0 912600 -389.0123 -389.0123 -7.2823559e-06 -5.5310846e-05 0.00019227189 -0.00015880811 -389.0123 0 912623 -389.0123 -389.0123 2.1234711e-05 -6.8884173e-05 0.00010886054 2.3727767e-05 -389.0123 0 Loop time of 0.711756 on 1 procs for 632 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 = -389.000293788 -389.012303941 -389.012303941 Force two-norm initial, final = 0.939277 1.61446e-07 Force max component initial, final = 0.787785 1.3178e-07 Final line search alpha, max atom move = 1 1.3178e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59211 | 0.59211 | 0.59211 | 0.0 | 83.19 Neigh | 0.034395 | 0.034395 | 0.034395 | 0.0 | 4.83 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 3.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.06252 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 912623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912623 -389.01231 -389.01231 -0.26218861 -0.078538523 -0.24954269 -0.45848462 -389.01231 0 912700 -389.01231 -389.01231 -0.0037076108 -0.0051341369 -0.0062634642 0.00027476878 -389.01231 0 912800 -389.01231 -389.01231 -1.7812177e-07 -6.7683356e-07 -2.4412823e-07 3.8659647e-07 -389.01231 0 912900 -389.01231 -389.01231 9.8764717e-09 2.1725512e-10 2.0875135e-08 8.5370245e-09 -389.01231 0 912951 -389.01231 -389.01231 -1.3484625e-09 -1.1254473e-09 -2.4899785e-09 -4.2996174e-10 -389.01231 0 Loop time of 0.362598 on 1 procs for 328 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 = -389.012313817 -389.012313821 -389.012313821 Force two-norm initial, final = 0.000651344 1.5268e-11 Force max component initial, final = 0.000555002 3.21683e-12 Final line search alpha, max atom move = 1 3.21683e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31778 | 0.31778 | 0.31778 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 2.87 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.03398 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 912951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912951 -388.98821 -388.98821 388.98723 356.03524 165.64162 645.28482 -388.98821 0 913000 -388.99808 -388.99808 -15.26879 -42.491925 -37.735583 34.421137 -388.99808 0 913100 -388.99888 -388.99888 -0.14954833 6.5363987 -2.3017348 -4.6833089 -388.99888 0 913200 -388.99889 -388.99889 -0.61088784 -1.500854 -1.2246449 0.89283536 -388.99889 0 913300 -388.99889 -388.99889 1.1398946 1.0032748 1.2284559 1.187953 -388.99889 0 913400 -388.99889 -388.99889 -0.00060112585 -0.021682842 0.033835452 -0.013955988 -388.99889 0 913500 -388.99889 -388.99889 -0.00016519882 -0.00039303895 -0.00052910272 0.0004265452 -388.99889 0 913600 -388.99889 -388.99889 5.0229522e-07 3.0061621e-05 -2.741534e-05 -1.139395e-06 -388.99889 0 913700 -388.99889 -388.99889 7.3950092e-09 8.4699039e-08 -7.4321321e-08 1.180731e-08 -388.99889 0 913800 -388.99889 -388.99889 1.6210142e-09 9.6364363e-09 -1.0909293e-08 6.1358996e-09 -388.99889 0 Loop time of 0.94535 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988205396 -388.99889244 -388.99889244 Force two-norm initial, final = 0.942118 2.00329e-11 Force max component initial, final = 0.781126 1.32196e-11 Final line search alpha, max atom move = 1 1.32196e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77765 | 0.77765 | 0.77765 | 0.0 | 82.26 Neigh | 0.056794 | 0.056794 | 0.056794 | 0.0 | 6.01 Comm | 0.028913 | 0.028913 | 0.028913 | 0.0 | 3.06 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.09 Other | | 0.08097 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 117 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 : 913800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913800 -388.99538 -388.99538 360.11135 359.95967 133.16404 587.21034 -388.99538 0 913900 -389.00309 -389.00309 15.925524 28.784428 19.110232 -0.11808871 -389.00309 0 914000 -389.00316 -389.00316 0.14044884 0.36782457 0.29729864 -0.24377669 -389.00316 0 914100 -389.00316 -389.00316 0.40072129 1.3744392 -0.17071345 -0.0015618698 -389.00316 0 914200 -389.00316 -389.00316 0.10485013 -0.1353477 0.13692793 0.31297015 -389.00316 0 914300 -389.00316 -389.00316 -0.0026652067 -0.0056017222 -0.0020144293 -0.00037946864 -389.00316 0 914400 -389.00316 -389.00316 1.831773e-06 -1.7361328e-05 5.2097319e-07 2.2335674e-05 -389.00316 0 914500 -389.00316 -389.00316 -6.1008837e-08 -1.5645597e-07 7.5171017e-10 -2.7322253e-08 -389.00316 0 914534 -389.00316 -389.00316 -1.7573852e-09 -2.9851644e-08 1.7491568e-08 7.0879201e-09 -389.00316 0 Loop time of 0.841641 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995384252 -389.003163226 -389.003163226 Force two-norm initial, final = 0.871098 4.40992e-11 Force max component initial, final = 0.711472 3.61882e-11 Final line search alpha, max atom move = 1 3.61882e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70843 | 0.70843 | 0.70843 | 0.0 | 84.17 Neigh | 0.032022 | 0.032022 | 0.032022 | 0.0 | 3.80 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 2.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.07524 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 914534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914534 -389.01329 -389.01329 307.15306 330.24717 97.852368 493.35963 -389.01329 0 914600 -389.01795 -389.01795 19.375132 9.5844235 26.758755 21.782216 -389.01795 0 914700 -389.01807 -389.01807 3.0921395 -1.9220527 7.3465611 3.8519101 -389.01807 0 914800 -389.01807 -389.01807 0.03240474 0.12696507 0.043851725 -0.073602578 -389.01807 0 914900 -389.01807 -389.01807 -0.0015661417 0.0074192106 0.0005677361 -0.012685372 -389.01807 0 915000 -389.01807 -389.01807 -0.00018330673 -0.00024369123 -0.00011004671 -0.00019618226 -389.01807 0 915097 -389.01807 -389.01807 -1.9994183e-08 -2.4573228e-08 -1.8523218e-08 -1.6886103e-08 -389.01807 0 Loop time of 0.625504 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013289204 -389.018072458 -389.018072458 Force two-norm initial, final = 0.744781 5.81577e-11 Force max component initial, final = 0.598218 2.98066e-11 Final line search alpha, max atom move = 1 2.98066e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51064 | 0.51064 | 0.51064 | 0.0 | 81.64 Neigh | 0.040292 | 0.040292 | 0.040292 | 0.0 | 6.44 Comm | 0.019495 | 0.019495 | 0.019495 | 0.0 | 3.12 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.05436 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 81 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 : 915097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915097 -389.03421 -389.03421 240.01148 274.9891 64.136625 380.90871 -389.03421 0 915100 -389.03436 -389.03436 159.02061 150.46471 160.62746 165.96967 -389.03436 0 915200 -389.03666 -389.03666 -8.7992048 -15.095789 -4.4863161 -6.8155088 -389.03666 0 915300 -389.03669 -389.03669 -3.8354956 -2.8748496 -1.8322843 -6.7993528 -389.03669 0 915400 -389.03671 -389.03671 -5.0585735 -7.7069234 -1.9347121 -5.5340851 -389.03671 0 915500 -389.03673 -389.03673 1.9423148 11.35641 -2.6464623 -2.8830033 -389.03673 0 915600 -389.03673 -389.03673 -0.26833617 0.040033328 -0.60574506 -0.23929677 -389.03673 0 915700 -389.03673 -389.03673 -0.19642765 -0.50791511 -0.09077794 0.0094100955 -389.03673 0 915800 -389.03673 -389.03673 -0.0079744993 -0.027659142 -0.038262552 0.041998196 -389.03673 0 915900 -389.03673 -389.03673 -0.025703745 0.028599944 0.018618872 -0.12433005 -389.03673 0 916000 -389.03673 -389.03673 -0.0045593425 -0.0040194646 0.0010769424 -0.010735505 -389.03673 0 916100 -389.03673 -389.03673 -0.010351996 -0.0089339021 -0.0079202178 -0.014201868 -389.03673 0 916200 -389.03673 -389.03673 1.9367776e-05 -9.2324219e-05 -6.2796657e-05 0.0002132242 -389.03673 0 916300 -389.03673 -389.03673 7.6239415e-07 4.2379044e-07 6.5981297e-07 1.2035791e-06 -389.03673 0 916400 -389.03673 -389.03673 -2.6175609e-08 -1.1643114e-08 -7.3943403e-08 7.0596892e-09 -389.03673 0 916485 -389.03673 -389.03673 5.2713468e-10 7.2829836e-10 7.7676726e-10 7.6338401e-11 -389.03673 0 Loop time of 1.57228 on 1 procs for 1388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03421033 -389.03673418 -389.03673418 Force two-norm initial, final = 0.585652 3.20337e-12 Force max component initial, final = 0.462137 9.42971e-13 Final line search alpha, max atom move = 1 9.42971e-13 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3006 | 1.3006 | 1.3006 | 0.0 | 82.72 Neigh | 0.084919 | 0.084919 | 0.084919 | 0.0 | 5.40 Comm | 0.047503 | 0.047503 | 0.047503 | 0.0 | 3.02 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.09 Other | | 0.1375 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 166 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 : 916485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916485 -389.05256 -389.05256 166.50659 204.50558 34.181156 260.83302 -389.05256 0 916500 -389.05341 -389.05341 -36.396962 60.649393 -114.32955 -55.510724 -389.05341 0 916600 -389.05364 -389.05364 -4.296843 1.5837761 -10.061781 -4.4125239 -389.05364 0 916700 -389.05365 -389.05365 -1.3178069 -0.24924319 -1.2822947 -2.4218828 -389.05365 0 916800 -389.05365 -389.05365 -1.6714039 -3.1342704 -0.31788737 -1.562054 -389.05365 0 916900 -389.05365 -389.05365 -0.045358285 -0.09873443 0.1096317 -0.14697213 -389.05365 0 917000 -389.05365 -389.05365 -0.0044638104 -0.0049199976 -0.0067225705 -0.0017488631 -389.05365 0 917100 -389.05365 -389.05365 0.00016083797 -0.00022120607 0.0002628612 0.00044085878 -389.05365 0 917200 -389.05365 -389.05365 1.7891168e-08 -2.4630916e-07 -8.9649596e-08 3.8963226e-07 -389.05365 0 917300 -389.05365 -389.05365 -1.3365359e-08 -6.2805376e-09 9.0183367e-09 -4.2833876e-08 -389.05365 0 917400 -389.05365 -389.05365 -1.013291e-08 -2.1509648e-08 1.0732659e-08 -1.9621742e-08 -389.05365 0 917500 -389.05365 -389.05365 1.34847e-09 -5.076517e-10 2.0987397e-10 4.3431877e-09 -389.05365 0 917524 -389.05365 -389.05365 -2.7764272e-09 -3.8882606e-09 1.3083903e-10 -4.5718602e-09 -389.05365 0 Loop time of 1.11763 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052556587 -389.053650446 -389.053650446 Force two-norm initial, final = 0.411025 7.47103e-12 Force max component initial, final = 0.316587 5.54922e-12 Final line search alpha, max atom move = 1 5.54922e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9495 | 0.9495 | 0.9495 | 0.0 | 84.96 Neigh | 0.034254 | 0.034254 | 0.034254 | 0.0 | 3.06 Comm | 0.032796 | 0.032796 | 0.032796 | 0.0 | 2.93 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.10 Other | | 0.09967 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917524 -389.06463 -389.06463 94.829043 129.42954 8.3897209 146.66787 -389.06463 0 917600 -389.06496 -389.06496 -0.92927035 -2.3921812 1.1778086 -1.5734385 -389.06496 0 917700 -389.06497 -389.06497 0.31115915 0.37510921 0.28335185 0.27501639 -389.06497 0 917800 -389.06497 -389.06497 -0.0026632298 -0.0373475 0.061643089 -0.032285278 -389.06497 0 917900 -389.06497 -389.06497 -0.0016097985 0.00150537 -0.011120995 0.0047862295 -389.06497 0 918000 -389.06497 -389.06497 0.0012326155 0.0027948352 -0.0063251128 0.007228124 -389.06497 0 918100 -389.06497 -389.06497 4.2629476e-05 -5.6058094e-05 -4.0216155e-05 0.00022416268 -389.06497 0 918200 -389.06497 -389.06497 -7.1907277e-08 3.1194206e-06 6.1522783e-07 -3.9503702e-06 -389.06497 0 918300 -389.06497 -389.06497 3.8859814e-09 -4.2709501e-08 1.1741739e-07 -6.304994e-08 -389.06497 0 918366 -389.06497 -389.06497 -9.1278917e-09 -4.1719017e-09 -1.1750888e-08 -1.1460885e-08 -389.06497 0 Loop time of 0.901303 on 1 procs for 842 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 = -389.064633457 -389.064968516 -389.064968516 Force two-norm initial, final = 0.241202 2.08076e-11 Force max component initial, final = 0.178066 1.42699e-11 Final line search alpha, max atom move = 1 1.42699e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77763 | 0.77763 | 0.77763 | 0.0 | 86.28 Neigh | 0.014065 | 0.014065 | 0.014065 | 0.0 | 1.56 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 2.87 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.10 Other | | 0.08265 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 918366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918366 -389.06844 -389.06844 27.025671 54.12184 -14.469797 41.424971 -389.06844 0 918400 -389.06846 -389.06846 -1.2037152 -0.24345908 -0.88279308 -2.4848934 -389.06846 0 918500 -389.06846 -389.06846 -0.10032983 0.031385939 -0.4036684 0.071292974 -389.06846 0 918600 -389.06846 -389.06846 0.27608622 0.37344045 0.096065663 0.35875255 -389.06846 0 918700 -389.06846 -389.06846 -0.17004319 0.031225073 -0.21161179 -0.32974286 -389.06846 0 918800 -389.06846 -389.06846 -0.020613448 -0.020619375 -0.02326688 -0.01795409 -389.06846 0 918900 -389.06846 -389.06846 0.00081106525 0.0057118117 0.0014805514 -0.0047591673 -389.06846 0 919000 -389.06846 -389.06846 5.7910349e-05 8.9130059e-05 5.1156362e-05 3.3444626e-05 -389.06846 0 919100 -389.06846 -389.06846 1.1273709e-07 9.2211861e-06 7.5445605e-06 -1.6427535e-05 -389.06846 0 919200 -389.06846 -389.06846 6.1901006e-09 2.4115524e-08 8.340239e-09 -1.3885462e-08 -389.06846 0 919268 -389.06846 -389.06846 4.7831822e-08 5.0093195e-08 5.4148556e-08 3.9253717e-08 -389.06846 0 Loop time of 0.915531 on 1 procs for 902 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 = -389.068436515 -389.068464677 -389.068464677 Force two-norm initial, final = 0.0853824 1.02318e-10 Force max component initial, final = 0.0657176 6.57563e-11 Final line search alpha, max atom move = 1 6.57563e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80138 | 0.80138 | 0.80138 | 0.0 | 87.53 Neigh | 0.0059941 | 0.0059941 | 0.0059941 | 0.0 | 0.65 Comm | 0.025532 | 0.025532 | 0.025532 | 0.0 | 2.79 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.10 Other | | 0.0815 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 919268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919268 -389.06332 -389.06332 -38.796214 -21.086574 -36.150836 -59.151231 -389.06332 0 919300 -389.06337 -389.06337 -0.17843488 0.25556293 -0.68205824 -0.10880935 -389.06337 0 919400 -389.06337 -389.06337 0.0029048022 -0.0029695221 0.015867474 -0.0041835449 -389.06337 0 919500 -389.06337 -389.06337 -0.049313293 0.07409242 -0.16530986 -0.056722436 -389.06337 0 919600 -389.06337 -389.06337 0.050421125 0.046835425 0.050345036 0.054082916 -389.06337 0 919700 -389.06337 -389.06337 -8.4576068e-06 -4.9652038e-05 -6.2917378e-05 8.7196595e-05 -389.06337 0 919800 -389.06337 -389.06337 1.5245372e-07 -2.987196e-07 -2.3514213e-07 9.912229e-07 -389.06337 0 919900 -389.06337 -389.06337 -3.8209134e-09 -9.2437094e-08 2.5274196e-07 -1.717676e-07 -389.06337 0 920000 -389.06337 -389.06337 2.0515865e-09 3.4581584e-09 1.0893247e-10 2.5876687e-09 -389.06337 0 920016 -389.06337 -389.06337 -5.5232878e-10 9.836953e-10 -3.2155051e-09 5.7482351e-10 -389.06337 0 Loop time of 0.796471 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.063316094 -389.06336981 -389.06336981 Force two-norm initial, final = 0.0895078 4.946e-12 Force max component initial, final = 0.0718275 3.90443e-12 Final line search alpha, max atom move = 1 3.90443e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69592 | 0.69592 | 0.69592 | 0.0 | 87.38 Neigh | 0.0038023 | 0.0038023 | 0.0038023 | 0.0 | 0.48 Comm | 0.022669 | 0.022669 | 0.022669 | 0.0 | 2.85 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.07315 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920016 -389.04991 -389.04991 -104.63485 -96.067887 -58.374555 -159.46209 -389.04991 0 920100 -389.05031 -389.05031 1.4984191 4.0939119 -5.5301853 5.9315308 -389.05031 0 920200 -389.05032 -389.05032 0.028058327 -0.13668412 0.028111845 0.19274725 -389.05032 0 920300 -389.05032 -389.05032 0.071969704 0.082686657 0.22317291 -0.089950451 -389.05032 0 920400 -389.05032 -389.05032 -0.0063445362 -0.0096629937 -0.010558051 0.0011874367 -389.05032 0 920500 -389.05032 -389.05032 0.00050904629 -0.001835954 0.0026703498 0.00069274302 -389.05032 0 920600 -389.05032 -389.05032 8.428055e-07 8.4761573e-07 -4.3239475e-06 6.0047483e-06 -389.05032 0 920670 -389.05032 -389.05032 2.2263681e-08 4.7482163e-08 -1.5524685e-07 1.7455573e-07 -389.05032 0 Loop time of 0.692962 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049910904 -389.050318638 -389.050318638 Force two-norm initial, final = 0.241005 3.01833e-10 Force max component initial, final = 0.193624 2.11947e-10 Final line search alpha, max atom move = 1 2.11947e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59591 | 0.59591 | 0.59591 | 0.0 | 85.99 Neigh | 0.013901 | 0.013901 | 0.013901 | 0.0 | 2.01 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 2.86 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.09 Other | | 0.06258 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 920670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920670 -389.03025 -389.03025 -172.55921 -170.71705 -82.894287 -264.0663 -389.03025 0 920700 -389.0313 -389.0313 -7.2934419 -21.970419 5.0198974 -4.929804 -389.0313 0 920800 -389.03145 -389.03145 -1.9392434 -2.8599544 -1.1316915 -1.8260842 -389.03145 0 920900 -389.03145 -389.03145 0.03602034 -0.28793158 0.9301465 -0.53415391 -389.03145 0 921000 -389.03145 -389.03145 0.056238353 0.12050822 -0.045709164 0.093916006 -389.03145 0 921100 -389.03145 -389.03145 0.00021536056 0.00050740643 0.00040069459 -0.00026201934 -389.03145 0 921200 -389.03145 -389.03145 -1.8990219e-05 -2.0753259e-05 -1.3993559e-05 -2.2223839e-05 -389.03145 0 921300 -389.03145 -389.03145 -2.3527957e-07 -4.8922974e-07 -3.0701068e-06 2.8534979e-06 -389.03145 0 921400 -389.03145 -389.03145 -4.5999015e-09 1.7297876e-08 3.9916721e-11 -3.1137498e-08 -389.03145 0 921461 -389.03145 -389.03145 1.3197624e-09 -1.7407682e-09 3.4275366e-09 2.2725188e-09 -389.03145 0 Loop time of 0.895499 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030250946 -389.031453847 -389.031453847 Force two-norm initial, final = 0.401574 8.24493e-12 Force max component initial, final = 0.320584 4.15966e-12 Final line search alpha, max atom move = 1 4.15966e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75965 | 0.75965 | 0.75965 | 0.0 | 84.83 Neigh | 0.028294 | 0.028294 | 0.028294 | 0.0 | 3.16 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 2.93 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.08026 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 921461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921461 -389.00803 -389.00803 -244.28749 -244.24809 -111.31913 -377.29524 -389.00803 0 921500 -389.01051 -389.01051 -3.1040742 31.199942 0.5096583 -41.021823 -389.01051 0 921600 -389.01073 -389.01073 0.68707701 1.1418849 -0.38946808 1.3088142 -389.01073 0 921700 -389.01074 -389.01074 0.56980995 1.0574784 0.32976075 0.32219074 -389.01074 0 921800 -389.01074 -389.01074 0.17170382 0.35023139 0.21112404 -0.046243955 -389.01074 0 921900 -389.01074 -389.01074 -0.22686745 -0.20748482 -0.23347963 -0.23963788 -389.01074 0 922000 -389.01074 -389.01074 -0.0119247 0.020724049 -0.028216739 -0.02828141 -389.01074 0 922100 -389.01074 -389.01074 -0.007795286 0.0017496745 -0.020331255 -0.004804278 -389.01074 0 922200 -389.01074 -389.01074 -0.045362823 -0.13125572 -0.11399453 0.10916178 -389.01074 0 922300 -389.01074 -389.01074 -1.701403e-05 3.0586213e-05 -0.00012760926 4.5980954e-05 -389.01074 0 922400 -389.01074 -389.01074 -3.2538433e-05 -0.00025929587 -9.4103244e-05 0.00025578381 -389.01074 0 922500 -389.01074 -389.01074 -5.6706926e-08 -1.9250544e-07 -1.5217607e-07 1.7456074e-07 -389.01074 0 922600 -389.01074 -389.01074 5.4486862e-08 1.1351002e-07 -3.0172578e-08 8.012314e-08 -389.01074 0 922700 -389.01074 -389.01074 4.7648563e-09 1.6318325e-08 -1.177006e-08 9.7463046e-09 -389.01074 0 922774 -389.01074 -389.01074 1.8520735e-09 1.9388635e-09 1.9708184e-09 1.6465386e-09 -389.01074 0 Loop time of 1.44095 on 1 procs for 1313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008030526 -389.010736855 -389.010736855 Force two-norm initial, final = 0.571794 8.14586e-12 Force max component initial, final = 0.457911 2.39059e-12 Final line search alpha, max atom move = 1 2.39059e-12 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 85.34 Neigh | 0.036917 | 0.036917 | 0.036917 | 0.0 | 2.56 Comm | 0.04233 | 0.04233 | 0.04233 | 0.0 | 2.94 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.02 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.10 Other | | 0.1303 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 922774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922774 -388.98915 -388.98915 -316.30457 -309.43716 -142.54312 -496.93343 -388.98915 0 922800 -388.9936 -388.9936 13.737038 -45.425873 59.438807 27.198179 -388.9936 0 922900 -388.99441 -388.99441 16.962852 22.81459 13.913633 14.160335 -388.99441 0 923000 -388.99443 -388.99443 -1.6552946 0.56396318 -2.4762774 -3.0535695 -388.99443 0 923100 -388.99443 -388.99443 -0.86115889 -0.94743357 0.3849933 -2.0210364 -388.99443 0 923200 -388.99443 -388.99443 -0.11156347 -0.082373211 -0.21552207 -0.036795132 -388.99443 0 923300 -388.99443 -388.99443 -0.053467708 -0.043483837 -0.062183897 -0.054735391 -388.99443 0 923352 -388.99443 -388.99443 -0.0010261459 -0.0050504998 0.0081232569 -0.0061511948 -388.99443 0 Loop time of 0.664021 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989145922 -388.994434144 -388.994434144 Force two-norm initial, final = 0.744394 2.90334e-05 Force max component initial, final = 0.602832 9.84653e-06 Final line search alpha, max atom move = 1 9.84653e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54547 | 0.54547 | 0.54547 | 0.0 | 82.15 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 6.18 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.03 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.05672 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 923352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923352 -388.98222 -388.98222 -383.632 -357.35902 -174.8857 -618.65129 -388.98222 0 923400 -388.99079 -388.99079 -19.902199 -69.679465 29.892743 -19.919875 -388.99079 0 923500 -388.99143 -388.99143 -2.6687485 0.33687075 1.1932247 -9.536341 -388.99143 0 923600 -388.99144 -388.99144 -1.0111306 -1.1982796 0.40758942 -2.2427018 -388.99144 0 923700 -388.99145 -388.99145 -0.051857614 0.40520474 -0.39328 -0.16749758 -388.99145 0 923800 -388.99145 -388.99145 -0.0090339357 -0.12320901 0.0057813605 0.090325847 -388.99145 0 923900 -388.99145 -388.99145 0.00011985635 8.4087496e-05 0.00039717511 -0.00012169354 -388.99145 0 924000 -388.99145 -388.99145 -5.3106492e-05 1.9810015e-05 -6.9911575e-05 -0.00010921792 -388.99145 0 924100 -388.99145 -388.99145 1.5951723e-08 9.0809863e-08 -6.1672734e-08 1.871804e-08 -388.99145 0 924200 -388.99145 -388.99145 -3.7860878e-09 4.7085804e-09 -1.9293932e-08 3.2270886e-09 -388.99145 0 924210 -388.99145 -388.99145 -1.4450989e-09 -8.8688084e-10 -9.6081019e-10 -2.4876058e-09 -388.99145 0 Loop time of 0.983412 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982217965 -388.991445244 -388.991445244 Force two-norm initial, final = 0.909705 5.67543e-12 Force max component initial, final = 0.749977 3.01568e-12 Final line search alpha, max atom move = 1 3.01568e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82075 | 0.82075 | 0.82075 | 0.0 | 83.46 Neigh | 0.045314 | 0.045314 | 0.045314 | 0.0 | 4.61 Comm | 0.029437 | 0.029437 | 0.029437 | 0.0 | 2.99 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.09 Other | | 0.08678 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 924210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924210 -388.9983 -388.9983 -439.50739 -379.87836 -205.83441 -732.80939 -388.9983 0 924300 -389.01171 -389.01171 -68.062586 -55.719958 -79.988206 -68.479593 -389.01171 0 924400 -389.0122 -389.0122 -1.0014854 -0.9915391 -1.7752999 -0.23761732 -389.0122 0 924500 -389.0122 -389.0122 0.5119743 0.59807195 0.41558906 0.5222619 -389.0122 0 924600 -389.0122 -389.0122 0.01168715 0.057448739 -0.029088712 0.006701424 -389.0122 0 924700 -389.0122 -389.0122 -1.0182737e-06 -2.4444115e-05 3.1783587e-06 1.8210935e-05 -389.0122 0 924800 -389.0122 -389.0122 -1.6185061e-09 -3.6111985e-09 -6.6108046e-09 5.3664848e-09 -389.0122 0 924900 -389.0122 -389.0122 1.4721369e-08 -1.0479955e-08 3.302916e-08 2.1614901e-08 -389.0122 0 924954 -389.0122 -389.0122 -2.3786096e-09 -4.4406825e-09 -5.7514673e-11 -2.6376317e-09 -389.0122 0 Loop time of 0.812913 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998299214 -389.012201884 -389.012201884 Force two-norm initial, final = 1.05363 7.34942e-12 Force max component initial, final = 0.887533 5.37213e-12 Final line search alpha, max atom move = 1 5.37213e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68302 | 0.68302 | 0.68302 | 0.0 | 84.02 Neigh | 0.034539 | 0.034539 | 0.034539 | 0.0 | 4.25 Comm | 0.024162 | 0.024162 | 0.024162 | 0.0 | 2.97 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.09 Other | | 0.07027 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 924954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924954 -389.04716 -389.04716 -469.45265 -366.71612 -227.69474 -813.94709 -389.04716 0 925000 -389.06227 -389.06227 -34.468362 -50.924269 -37.765048 -14.71577 -389.06227 0 925100 -389.06392 -389.06392 -16.933555 -22.502734 -20.661257 -7.6366738 -389.06392 0 925200 -389.06395 -389.06395 -1.9879701 -1.3271296 -3.4856261 -1.1511546 -389.06395 0 925300 -389.06395 -389.06395 -1.868495 -0.8232915 -1.3633209 -3.4188725 -389.06395 0 925400 -389.06396 -389.06396 -0.60407276 -0.2605685 -0.71887141 -0.83277838 -389.06396 0 925497 -389.06396 -389.06396 0.00022198081 5.0733012e-05 0.00068515844 -6.9949013e-05 -389.06396 0 Loop time of 0.63494 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 = -389.047161559 -389.063955225 -389.063955225 Force two-norm initial, final = 1.143 2.72981e-06 Force max component initial, final = 0.984643 8.27787e-07 Final line search alpha, max atom move = 1 8.27787e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50704 | 0.50704 | 0.50704 | 0.0 | 79.86 Neigh | 0.055043 | 0.055043 | 0.055043 | 0.0 | 8.67 Comm | 0.019899 | 0.019899 | 0.019899 | 0.0 | 3.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.05229 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 925497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925497 -389.12916 -389.12916 -460.33895 -316.64691 -231.1467 -833.22325 -389.12916 0 925500 -389.13013 -389.13013 611.59974 495.48151 403.98235 935.33537 -389.13013 0 925600 -389.1444 -389.1444 -20.705448 -13.745417 -27.122318 -21.248609 -389.1444 0 925700 -389.14496 -389.14496 -0.090958224 -0.29917133 -0.25683865 0.2831353 -389.14496 0 925800 -389.14496 -389.14496 0.2417684 -0.52155509 0.79017882 0.45668149 -389.14496 0 925900 -389.14496 -389.14496 0.68205832 0.90128139 0.50504806 0.6398455 -389.14496 0 926000 -389.14496 -389.14496 0.019815615 0.012617521 0.018233253 0.028596073 -389.14496 0 926100 -389.14496 -389.14496 4.8610751e-07 -6.6580809e-06 -3.5427366e-05 4.3543769e-05 -389.14496 0 926200 -389.14496 -389.14496 -4.0213155e-06 -5.1247479e-06 -2.6745407e-06 -4.2646578e-06 -389.14496 0 926298 -389.14496 -389.14496 -8.6430428e-08 -1.3827178e-07 -1.5082706e-08 -1.059368e-07 -389.14496 0 Loop time of 0.904299 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129157885 -389.144960287 -389.144960287 Force two-norm initial, final = 1.14418 2.11844e-10 Force max component initial, final = 1.0067 1.6684e-10 Final line search alpha, max atom move = 1 1.6684e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7546 | 0.7546 | 0.7546 | 0.0 | 83.45 Neigh | 0.044156 | 0.044156 | 0.044156 | 0.0 | 4.88 Comm | 0.026696 | 0.026696 | 0.026696 | 0.0 | 2.95 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.10 Other | | 0.07773 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 926298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926298 -389.23265 -389.23265 -416.30516 -247.37697 -214.35301 -787.1855 -389.23265 0 926300 -389.23311 -389.23311 -47.825232 -100.24737 -109.99153 66.763201 -389.23311 0 926400 -389.24467 -389.24467 -2.5603117 -3.1537713 -18.224124 13.69696 -389.24467 0 926500 -389.24484 -389.24484 0.039529284 0.25079346 -0.042654312 -0.089551291 -389.24484 0 926600 -389.24484 -389.24484 -0.85575618 -0.97389536 -0.69628061 -0.89709258 -389.24484 0 926662 -389.24484 -389.24484 0.031097933 0.043247957 0.021666053 0.028379788 -389.24484 0 Loop time of 0.438751 on 1 procs for 364 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 = -389.232648326 -389.244837727 -389.244837727 Force two-norm initial, final = 1.06037 7.07366e-05 Force max component initial, final = 0.950011 5.21342e-05 Final line search alpha, max atom move = 1 5.21342e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33317 | 0.33317 | 0.33317 | 0.0 | 75.94 Neigh | 0.056247 | 0.056247 | 0.056247 | 0.0 | 12.82 Comm | 0.014531 | 0.014531 | 0.014531 | 0.0 | 3.31 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.09 Other | | 0.03434 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 926662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926662 -389.34185 -389.34185 -354.38693 -182.92026 -183.44811 -696.79241 -389.34185 0 926700 -389.34903 -389.34903 -7.7410771 -14.948455 -7.1066517 -1.1681246 -389.34903 0 926800 -389.35006 -389.35006 8.2214224 11.969355 -7.9466292 20.641542 -389.35006 0 926900 -389.35007 -389.35007 5.5506823 13.735198 4.3220221 -1.4051736 -389.35007 0 927000 -389.35008 -389.35008 2.0254785 4.2335971 2.3609083 -0.51807006 -389.35008 0 927100 -389.35009 -389.35009 1.3662088 2.4276261 -1.7731779 3.4441783 -389.35009 0 927200 -389.35009 -389.35009 0.38841363 0.30774874 0.11348372 0.74400843 -389.35009 0 927300 -389.35009 -389.35009 0.084894029 0.079239413 0.13147086 0.043971819 -389.35009 0 927400 -389.35009 -389.35009 -0.073227883 -0.081595786 -0.059997353 -0.07809051 -389.35009 0 927500 -389.35009 -389.35009 -0.0015379159 -0.0014128155 -0.0019471676 -0.0012537647 -389.35009 0 927600 -389.35009 -389.35009 -4.7400596e-07 -8.7739095e-07 -1.028095e-06 4.8346803e-07 -389.35009 0 927653 -389.35009 -389.35009 1.3718176e-07 3.2551833e-06 -1.3031028e-06 -1.5405353e-06 -389.35009 0 Loop time of 1.12214 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341848192 -389.350091539 -389.350091539 Force two-norm initial, final = 0.924683 5.99082e-09 Force max component initial, final = 0.840176 3.92145e-09 Final line search alpha, max atom move = 1 3.92145e-09 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92421 | 0.92421 | 0.92421 | 0.0 | 82.36 Neigh | 0.067495 | 0.067495 | 0.067495 | 0.0 | 6.01 Comm | 0.033755 | 0.033755 | 0.033755 | 0.0 | 3.01 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.10 Other | | 0.09536 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 135 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 : 927653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927653 -389.44357 -389.44357 -290.1914 -139.03087 -145.89367 -585.64967 -389.44357 0 927700 -389.44827 -389.44827 -7.0648842 -5.1115011 -2.8808883 -13.202263 -389.44827 0 927800 -389.44861 -389.44861 1.2931893 3.4535338 3.9035978 -3.4775637 -389.44861 0 927900 -389.44864 -389.44864 -0.4153248 -0.42128225 -0.35169006 -0.47300207 -389.44864 0 928000 -389.44864 -389.44864 -0.095692645 -0.1262082 -0.026290037 -0.1345797 -389.44864 0 928100 -389.44864 -389.44864 0.041500905 -0.016210785 0.1201383 0.020575198 -389.44864 0 928200 -389.44864 -389.44864 -0.00011560271 -0.00059602767 0.00068285404 -0.00043363451 -389.44864 0 928300 -389.44864 -389.44864 1.3212852e-05 -3.7082652e-06 -0.00028041591 0.00032376273 -389.44864 0 928333 -389.44864 -389.44864 1.7206886e-05 -4.8501531e-05 2.0756251e-05 7.936594e-05 -389.44864 0 Loop time of 0.791963 on 1 procs for 680 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 = -389.443567843 -389.448641033 -389.448641033 Force two-norm initial, final = 0.769485 1.22759e-07 Force max component initial, final = 0.705699 9.56559e-08 Final line search alpha, max atom move = 1 9.56559e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63176 | 0.63176 | 0.63176 | 0.0 | 79.77 Neigh | 0.067989 | 0.067989 | 0.067989 | 0.0 | 8.58 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 3.18 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.06619 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 138 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 : 928333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928333 -389.52889 -389.52889 -231.97185 -120.35649 -106.81773 -468.74132 -389.52889 0 928400 -389.53162 -389.53162 -0.035381017 -4.8050301 9.3083643 -4.6094772 -389.53162 0 928500 -389.53173 -389.53173 -0.34548445 -0.89158192 -0.68636074 0.5414893 -389.53173 0 928600 -389.53174 -389.53174 -1.4671069 -1.4253536 -1.273239 -1.702728 -389.53174 0 928700 -389.53174 -389.53174 -0.028372567 -0.027915222 -0.028796088 -0.028406389 -389.53174 0 928800 -389.53174 -389.53174 -5.206941e-05 -0.00013555441 5.8372508e-05 -7.902633e-05 -389.53174 0 928900 -389.53174 -389.53174 -2.7350719e-08 1.9022757e-07 2.7090303e-07 -5.4318276e-07 -389.53174 0 928997 -389.53174 -389.53174 2.6044529e-09 4.5333095e-10 3.8238128e-09 3.5362149e-09 -389.53174 0 Loop time of 0.770243 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528885498 -389.531735545 -389.531735545 Force two-norm initial, final = 0.614141 1.93766e-11 Force max component initial, final = 0.564558 4.60367e-12 Final line search alpha, max atom move = 1 4.60367e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62156 | 0.62156 | 0.62156 | 0.0 | 80.70 Neigh | 0.05975 | 0.05975 | 0.05975 | 0.0 | 7.76 Comm | 0.023821 | 0.023821 | 0.023821 | 0.0 | 3.09 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.06432 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 928997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928997 -389.59264 -389.59264 -173.41681 -109.3041 -68.063962 -342.88236 -389.59264 0 929000 -389.59277 -389.59277 163.02044 124.53467 96.27816 268.2485 -389.59277 0 929100 -389.594 -389.594 1.0958032 0.11956493 1.2548343 1.9130105 -389.594 0 929200 -389.59401 -389.59401 -0.29373858 -0.51533394 -0.22990414 -0.13597765 -389.59401 0 929300 -389.59401 -389.59401 -0.32351204 -0.41954631 -0.55101137 2.1553534e-05 -389.59401 0 929400 -389.59401 -389.59401 -0.13570571 -0.25165462 -0.1466452 -0.0088173206 -389.59401 0 929500 -389.59401 -389.59401 -0.034311839 -0.0078907581 -0.027426652 -0.067618107 -389.59401 0 929600 -389.59401 -389.59401 -0.077170586 -0.21198589 0.10667842 -0.12620428 -389.59401 0 929700 -389.59401 -389.59401 -0.014712427 0.015570539 0.038301733 -0.098009553 -389.59401 0 929800 -389.59401 -389.59401 0.020466475 0.017828559 0.021775996 0.02179487 -389.59401 0 929900 -389.59401 -389.59401 -1.7103738e-05 -5.1086632e-05 -1.9435822e-05 1.9211239e-05 -389.59401 0 930000 -389.59401 -389.59401 -3.7470066e-07 -3.2855601e-06 4.0453293e-06 -1.8838712e-06 -389.59401 0 930100 -389.59401 -389.59401 2.8734687e-08 -1.8345898e-08 4.9480877e-08 5.5069082e-08 -389.59401 0 930197 -389.59401 -389.59401 7.7956608e-11 -2.5563343e-09 3.1203367e-09 -3.3013258e-10 -389.59401 0 Loop time of 1.3556 on 1 procs for 1200 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.592643698 -389.594009025 -389.594009025 Force two-norm initial, final = 0.452525 5.35942e-12 Force max component initial, final = 0.41283 3.75574e-12 Final line search alpha, max atom move = 1 3.75574e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 84.99 Neigh | 0.042615 | 0.042615 | 0.042615 | 0.0 | 3.14 Comm | 0.039383 | 0.039383 | 0.039383 | 0.0 | 2.91 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.10 Other | | 0.1199 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 930197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930197 -389.63243 -389.63243 -109.08722 -84.06023 -31.072126 -212.12932 -389.63243 0 930200 -389.63247 -389.63247 87.973614 76.097148 43.286432 144.53726 -389.63247 0 930300 -389.63291 -389.63291 -0.16804802 -0.31068983 -0.23048168 0.037027459 -389.63291 0 930400 -389.63291 -389.63291 0.60315416 0.16498968 0.54830227 1.0961705 -389.63291 0 930500 -389.63291 -389.63291 0.18727844 0.2314625 0.082215449 0.24815738 -389.63291 0 930600 -389.63291 -389.63291 -0.00045366529 0.0042492015 0.023338954 -0.028949151 -389.63291 0 930700 -389.63291 -389.63291 0.001795026 0.0018568466 0.0018394658 0.0016887657 -389.63291 0 930800 -389.63291 -389.63291 1.142907e-06 6.4383499e-05 -3.0139873e-05 -3.0814905e-05 -389.63291 0 930856 -389.63291 -389.63291 -2.9543465e-06 -3.2199218e-06 -2.7458148e-06 -2.897303e-06 -389.63291 0 Loop time of 0.703163 on 1 procs for 659 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 = -389.632429656 -389.632910482 -389.632910482 Force two-norm initial, final = 0.283715 8.55118e-09 Force max component initial, final = 0.255342 3.8753e-09 Final line search alpha, max atom move = 1 3.8753e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60451 | 0.60451 | 0.60451 | 0.0 | 85.97 Neigh | 0.016381 | 0.016381 | 0.016381 | 0.0 | 2.33 Comm | 0.019994 | 0.019994 | 0.019994 | 0.0 | 2.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.06149 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 930856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930856 -389.64841 -389.64841 -44.387267 -49.496049 1.9395648 -85.605319 -389.64841 0 930900 -389.64848 -389.64848 -2.5562077 -2.5215045 -2.6369681 -2.5101506 -389.64848 0 931000 -389.64848 -389.64848 0.070035099 0.19173072 0.23342324 -0.21504866 -389.64848 0 931100 -389.64848 -389.64848 0.081716695 -0.034228042 0.14638326 0.13299487 -389.64848 0 931200 -389.64848 -389.64848 0.072449151 0.10491134 0.037597457 0.074838651 -389.64848 0 931300 -389.64848 -389.64848 0.0002788947 -0.0076368367 0.0092957519 -0.00082223101 -389.64848 0 931400 -389.64848 -389.64848 -0.00015404792 -0.00031320469 -1.1406645e-05 -0.00013753243 -389.64848 0 931500 -389.64848 -389.64848 -3.9559665e-06 -4.2949666e-06 -3.6173982e-06 -3.9555347e-06 -389.64848 0 931600 -389.64848 -389.64848 -8.500659e-08 -1.0152055e-07 -3.1491159e-09 -1.503501e-07 -389.64848 0 931700 -389.64848 -389.64848 -1.6467223e-08 -1.8434804e-08 -1.3261183e-08 -1.7705683e-08 -389.64848 0 931718 -389.64848 -389.64848 -7.3833113e-10 -1.9501657e-09 2.7215828e-10 -5.3698597e-10 -389.64848 0 Loop time of 0.956913 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648408458 -389.648483002 -389.648483002 Force two-norm initial, final = 0.121321 3.42764e-12 Force max component initial, final = 0.103029 2.34703e-12 Final line search alpha, max atom move = 1 2.34703e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83139 | 0.83139 | 0.83139 | 0.0 | 86.88 Neigh | 0.010092 | 0.010092 | 0.010092 | 0.0 | 1.05 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 2.79 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.10 Other | | 0.08753 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931718 -389.64301 -389.64301 16.05235 -12.106586 29.347287 30.916348 -389.64301 0 931800 -389.64302 -389.64302 0.015631131 0.060712268 0.37735681 -0.39117568 -389.64302 0 931900 -389.64302 -389.64302 0.00098948388 -0.00024835843 0.0032666203 -4.9810234e-05 -389.64302 0 932000 -389.64302 -389.64302 0.00068123042 0.00075545316 0.00052922235 0.00075901573 -389.64302 0 932100 -389.64302 -389.64302 -1.0728815e-09 -5.3443133e-08 -2.9182195e-09 5.3142708e-08 -389.64302 0 932200 -389.64302 -389.64302 -6.0880564e-09 8.3734061e-09 -2.2543374e-08 -4.0942019e-09 -389.64302 0 932236 -389.64302 -389.64302 -3.9127075e-09 1.5592713e-08 -1.1270516e-09 -2.6203784e-08 -389.64302 0 Loop time of 0.563418 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 = -389.643011832 -389.643021783 -389.643021783 Force two-norm initial, final = 0.0539472 3.70466e-11 Force max component initial, final = 0.037207 3.15352e-11 Final line search alpha, max atom move = 1 3.15352e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49093 | 0.49093 | 0.49093 | 0.0 | 87.13 Neigh | 0.0045247 | 0.0045247 | 0.0045247 | 0.0 | 0.80 Comm | 0.01582 | 0.01582 | 0.01582 | 0.0 | 2.81 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.09 Other | | 0.05151 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 932236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932236 -389.62037 -389.62037 69.322899 23.996574 50.070946 133.90118 -389.62037 0 932300 -389.62053 -389.62053 -2.9806954 -0.77171206 -1.842391 -6.3279831 -389.62053 0 932400 -389.62053 -389.62053 -0.9732382 -1.6250186 0.051233784 -1.3459298 -389.62053 0 932500 -389.62053 -389.62053 -1.173979 -2.1523386 -1.5255658 0.15596738 -389.62053 0 932600 -389.62053 -389.62053 1.0135177 0.98010339 1.0518069 1.0086427 -389.62053 0 932700 -389.62053 -389.62053 -0.1451716 -0.15464517 -0.24382799 -0.037041625 -389.62053 0 932800 -389.62053 -389.62053 -0.056476839 -0.08572987 -0.054622126 -0.029078521 -389.62053 0 932900 -389.62053 -389.62053 -0.02421434 -0.047887313 -0.01457367 -0.010182035 -389.62053 0 933000 -389.62053 -389.62053 -0.00083028835 -0.00077991196 -0.0006802874 -0.0010306657 -389.62053 0 933100 -389.62053 -389.62053 -1.1695685e-05 -1.7314071e-06 -3.1352804e-05 -2.0028434e-06 -389.62053 0 933200 -389.62053 -389.62053 -3.9558237e-08 7.7928186e-08 -2.5125542e-09 -1.9409034e-07 -389.62053 0 933232 -389.62053 -389.62053 2.1988383e-08 2.2604783e-08 2.4000132e-08 1.9360232e-08 -389.62053 0 Loop time of 1.10792 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.62036913 -389.62053496 -389.62053496 Force two-norm initial, final = 0.177656 4.78157e-11 Force max component initial, final = 0.16115 2.8887e-11 Final line search alpha, max atom move = 1 2.8887e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95813 | 0.95813 | 0.95813 | 0.0 | 86.48 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 1.54 Comm | 0.031364 | 0.031364 | 0.031364 | 0.0 | 2.83 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.10 Other | | 0.1 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 933232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933232 -389.58568 -389.58568 113.20929 55.681262 63.403423 220.54318 -389.58568 0 933300 -389.5861 -389.5861 -4.2331573 -7.8073572 3.4524285 -8.3445432 -389.5861 0 933400 -389.58612 -389.58612 -0.058157104 0.27244772 -0.31480563 -0.13211341 -389.58612 0 933500 -389.58612 -389.58612 -0.054095993 -0.026910779 0.036396492 -0.17177369 -389.58612 0 933600 -389.58612 -389.58612 -0.011965368 0.042035426 0.021004053 -0.098935583 -389.58612 0 933700 -389.58612 -389.58612 -0.012490912 -0.0096800763 -0.01783925 -0.0099534098 -389.58612 0 933800 -389.58612 -389.58612 -0.003233408 0.0089051134 -0.017762119 -0.00084321833 -389.58612 0 933868 -389.58612 -389.58612 -9.7894983e-05 -0.00018456366 -0.00034892218 0.00023980089 -389.58612 0 Loop time of 0.734483 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585677238 -389.586116478 -389.586116478 Force two-norm initial, final = 0.289011 1.00039e-06 Force max component initial, final = 0.265447 4.20052e-07 Final line search alpha, max atom move = 1 4.20052e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61645 | 0.61645 | 0.61645 | 0.0 | 83.93 Neigh | 0.03004 | 0.03004 | 0.03004 | 0.0 | 4.09 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 2.96 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.06543 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 933868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933868 -389.54454 -389.54454 145.44328 79.701149 68.86428 287.76442 -389.54454 0 933900 -389.54519 -389.54519 -2.5661103 -7.8622859 4.1672565 -4.0033015 -389.54519 0 934000 -389.54527 -389.54527 -1.5217635 -0.65317985 2.8322543 -6.7443651 -389.54527 0 934100 -389.54527 -389.54527 0.047169894 0.024348559 0.043734338 0.073426786 -389.54527 0 934200 -389.54527 -389.54527 0.19842374 -0.021484358 -0.05881754 0.6755731 -389.54527 0 934300 -389.54527 -389.54527 0.016393712 0.077112162 0.096533764 -0.12446479 -389.54527 0 934400 -389.54527 -389.54527 -0.002823177 -0.0030177584 -0.0031467731 -0.0023049994 -389.54527 0 934500 -389.54527 -389.54527 2.1093798e-05 -2.3773227e-05 4.9092306e-05 3.7962315e-05 -389.54527 0 934600 -389.54527 -389.54527 -3.4569418e-08 -2.0384973e-08 -4.8267342e-08 -3.5055938e-08 -389.54527 0 934675 -389.54527 -389.54527 -7.8578526e-09 1.8232985e-08 2.5412594e-09 -4.4347802e-08 -389.54527 0 Loop time of 0.908163 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544539334 -389.545274339 -389.545274339 Force two-norm initial, final = 0.37447 5.97075e-11 Force max component initial, final = 0.346407 5.33799e-11 Final line search alpha, max atom move = 1 5.33799e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76445 | 0.76445 | 0.76445 | 0.0 | 84.18 Neigh | 0.034855 | 0.034855 | 0.034855 | 0.0 | 3.84 Comm | 0.027007 | 0.027007 | 0.027007 | 0.0 | 2.97 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.0808 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 934675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934675 -389.50228 -389.50228 163.21269 91.874182 66.040671 331.7232 -389.50228 0 934700 -389.50302 -389.50302 -53.682269 -29.090686 -77.738681 -54.217441 -389.50302 0 934800 -389.50323 -389.50323 -2.445771 -3.1550763 -2.5315946 -1.6506421 -389.50323 0 934900 -389.50323 -389.50323 -0.5132116 -0.21678252 -0.99102161 -0.33183066 -389.50323 0 935000 -389.50323 -389.50323 -1.1597936 -1.3891819 -0.81457292 -1.2756259 -389.50323 0 935100 -389.50324 -389.50324 0.1709171 0.16240045 0.1947755 0.15557535 -389.50324 0 935200 -389.50324 -389.50324 -0.0013287479 -0.00036353542 -0.0013828492 -0.0022398591 -389.50324 0 935300 -389.50324 -389.50324 -0.00019244935 -0.00021436766 -8.4126768e-05 -0.00027885361 -389.50324 0 935324 -389.50324 -389.50324 -1.1689978e-05 -1.2888542e-05 -9.1564325e-06 -1.302496e-05 -389.50324 0 Loop time of 0.715199 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502279335 -389.503236819 -389.503236819 Force two-norm initial, final = 0.427646 5.89645e-08 Force max component initial, final = 0.399406 1.56805e-08 Final line search alpha, max atom move = 1 1.56805e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59322 | 0.59322 | 0.59322 | 0.0 | 82.94 Neigh | 0.039148 | 0.039148 | 0.039148 | 0.0 | 5.47 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 2.98 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.10 Other | | 0.0606 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 935324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935324 -389.46328 -389.46328 164.74215 89.042782 56.277942 348.90572 -389.46328 0 935400 -389.46428 -389.46428 -2.6856904 -9.4225254 12.335518 -10.970063 -389.46428 0 935500 -389.46431 -389.46431 0.48347076 -0.94906399 1.4785859 0.9208904 -389.46431 0 935600 -389.46431 -389.46431 -0.50816355 -0.18904503 -0.82735301 -0.5080926 -389.46431 0 935700 -389.46431 -389.46431 -0.0011397704 0.093667201 -0.068428361 -0.028658152 -389.46431 0 935800 -389.46431 -389.46431 9.4326574e-06 1.0087743e-05 9.7380579e-06 8.4721714e-06 -389.46431 0 935849 -389.46431 -389.46431 3.8392102e-07 1.1461078e-07 6.2203434e-07 4.1511794e-07 -389.46431 0 Loop time of 0.617174 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463283867 -389.464309955 -389.464309955 Force two-norm initial, final = 0.444006 1.07085e-09 Force max component initial, final = 0.420195 7.4945e-10 Final line search alpha, max atom move = 1 7.4945e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51291 | 0.51291 | 0.51291 | 0.0 | 83.11 Neigh | 0.031 | 0.031 | 0.031 | 0.0 | 5.02 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 3.01 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.10 Other | | 0.05399 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 935849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935849 -389.43064 -389.43064 155.11863 75.884914 45.804974 343.66601 -389.43064 0 935900 -389.43152 -389.43152 -9.8332516 -26.289682 10.670854 -13.880927 -389.43152 0 936000 -389.43159 -389.43159 0.42142823 0.42408133 0.485774 0.35442937 -389.43159 0 936100 -389.43159 -389.43159 0.0041974935 0.040250886 0.043016424 -0.07067483 -389.43159 0 936200 -389.43159 -389.43159 0.0035671935 0.0029036591 0.0033550026 0.0044429189 -389.43159 0 936300 -389.43159 -389.43159 -4.0514786e-05 -5.9662729e-05 -4.3035913e-05 -1.8845717e-05 -389.43159 0 936400 -389.43159 -389.43159 7.1902951e-08 1.2078449e-07 2.9839056e-08 6.508531e-08 -389.43159 0 936429 -389.43159 -389.43159 -1.0583194e-08 -3.621585e-08 -3.4942345e-09 7.960502e-09 -389.43159 0 Loop time of 0.665455 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 = -389.430642616 -389.431585324 -389.431585324 Force two-norm initial, final = 0.431596 4.57041e-11 Force max component initial, final = 0.413989 4.36364e-11 Final line search alpha, max atom move = 1 4.36364e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55828 | 0.55828 | 0.55828 | 0.0 | 83.89 Neigh | 0.028656 | 0.028656 | 0.028656 | 0.0 | 4.31 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 2.93 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.10 Other | | 0.05819 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 936429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936429 -389.40626 -389.40626 138.49692 56.287512 37.839992 321.36325 -389.40626 0 936500 -389.40697 -389.40697 -52.044534 -68.526077 -41.496947 -46.110579 -389.40697 0 936600 -389.40701 -389.40701 2.0582726 2.1885607 1.0259902 2.9602669 -389.40701 0 936700 -389.40701 -389.40701 0.69037814 0.98466104 0.94293894 0.14353446 -389.40701 0 936800 -389.40701 -389.40701 0.35098158 1.3403052 -0.76115896 0.47379849 -389.40701 0 936900 -389.40701 -389.40701 0.036953195 -0.27368934 0.16958104 0.21496788 -389.40701 0 937000 -389.40701 -389.40701 -0.14530226 -0.18559872 -0.23936771 -0.01094034 -389.40701 0 937100 -389.40701 -389.40701 -0.07252377 -0.04555643 -0.087782204 -0.084232677 -389.40701 0 937200 -389.40701 -389.40701 -0.0008328783 0.0084235129 -0.00028606766 -0.01063608 -389.40701 0 937300 -389.40701 -389.40701 -5.7718981e-05 -6.1254152e-06 -6.6431031e-05 -0.0001006005 -389.40701 0 937400 -389.40701 -389.40701 6.5726646e-06 3.694475e-06 1.4535685e-05 1.4878343e-06 -389.40701 0 937500 -389.40701 -389.40701 -2.6231523e-06 -2.254234e-06 -2.5208362e-06 -3.0943868e-06 -389.40701 0 937600 -389.40701 -389.40701 -4.3421007e-08 -1.8669614e-08 -9.6068558e-08 -1.552485e-08 -389.40701 0 937614 -389.40701 -389.40701 -7.5126069e-09 -1.2929231e-08 -6.4732154e-10 -8.9612678e-09 -389.40701 0 Loop time of 1.31678 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 = -389.406257717 -389.407013069 -389.407013069 Force two-norm initial, final = 0.398599 2.23326e-11 Force max component initial, final = 0.387218 1.55822e-11 Final line search alpha, max atom move = 1 1.55822e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 85.28 Neigh | 0.038005 | 0.038005 | 0.038005 | 0.0 | 2.89 Comm | 0.037998 | 0.037998 | 0.037998 | 0.0 | 2.89 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.10 Other | | 0.1162 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 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 : 937614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937614 -389.39096 -389.39096 116.11878 31.546972 32.340551 284.46883 -389.39096 0 937700 -389.39147 -389.39147 -4.6730866 -13.653856 8.1134825 -8.4788865 -389.39147 0 937800 -389.39148 -389.39148 -0.31665183 0.097820804 -1.2168131 0.16903684 -389.39148 0 937900 -389.39148 -389.39148 -0.012457905 -0.020540513 -0.0061793007 -0.010653901 -389.39148 0 938000 -389.39148 -389.39148 -1.7102746e-06 0.00061365083 -0.00088926402 0.00027048237 -389.39148 0 938100 -389.39148 -389.39148 -2.5513846e-06 -2.6261713e-06 -2.7385832e-06 -2.2893993e-06 -389.39148 0 938169 -389.39148 -389.39148 -5.4765012e-09 -5.8123604e-09 -6.5393087e-09 -4.0778345e-09 -389.39148 0 Loop time of 0.590714 on 1 procs for 555 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390958299 -389.391482772 -389.391482772 Force two-norm initial, final = 0.348925 1.32684e-11 Force max component initial, final = 0.342841 7.88371e-12 Final line search alpha, max atom move = 1 7.88371e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49603 | 0.49603 | 0.49603 | 0.0 | 83.97 Neigh | 0.025857 | 0.025857 | 0.025857 | 0.0 | 4.38 Comm | 0.017526 | 0.017526 | 0.017526 | 0.0 | 2.97 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.10 Other | | 0.0506 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 49 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 : 938169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938169 -389.38465 -389.38465 89.654492 3.6782296 28.58684 236.69841 -389.38465 0 938200 -389.3849 -389.3849 -1.7762693 0.24057361 -2.4387098 -3.1306718 -389.3849 0 938300 -389.38497 -389.38497 -0.9185808 -0.80497506 -1.0949963 -0.85577105 -389.38497 0 938400 -389.38497 -389.38497 -0.87562654 -1.0718011 -0.82887145 -0.72620707 -389.38497 0 938500 -389.38497 -389.38497 -0.14175659 -0.34986005 0.025408346 -0.10081806 -389.38497 0 938600 -389.38497 -389.38497 -0.26879145 -0.25353337 -0.24579103 -0.30704994 -389.38497 0 938700 -389.38497 -389.38497 -0.033830447 0.011086831 -0.043336453 -0.069241719 -389.38497 0 938800 -389.38497 -389.38497 -0.070297664 -0.098329926 -0.026628234 -0.085934831 -389.38497 0 938900 -389.38497 -389.38497 0.00076280317 -0.023506547 0.015696255 0.010098702 -389.38497 0 938938 -389.38497 -389.38497 -0.0042953746 0.013358897 -0.023750815 -0.0024942058 -389.38497 0 Loop time of 0.841389 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384651909 -389.384971009 -389.384971009 Force two-norm initial, final = 0.288689 3.31407e-05 Force max component initial, final = 0.285323 2.86367e-05 Final line search alpha, max atom move = 1 2.86367e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71751 | 0.71751 | 0.71751 | 0.0 | 85.28 Neigh | 0.023639 | 0.023639 | 0.023639 | 0.0 | 2.81 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 2.90 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.09 Other | | 0.07485 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 938938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938938 -389.38652 -389.38652 61.214895 -24.595639 25.553816 182.68651 -389.38652 0 939000 -389.3867 -389.3867 -7.8042764 -24.125825 -21.038425 21.751421 -389.3867 0 939100 -389.38671 -389.38671 0.0028707771 0.070533536 -0.0048486064 -0.057072598 -389.38671 0 939200 -389.38671 -389.38671 0.00012164814 -0.0070498412 0.0022354949 0.0051792907 -389.38671 0 939300 -389.38671 -389.38671 -2.4610834e-08 -3.646365e-07 -2.094385e-07 5.002425e-07 -389.38671 0 939400 -389.38671 -389.38671 2.0099461e-08 -6.6230461e-08 2.8965352e-08 9.7563492e-08 -389.38671 0 939453 -389.38671 -389.38671 -3.5330122e-09 1.3926956e-08 1.8252782e-08 -4.2778775e-08 -389.38671 0 Loop time of 0.566787 on 1 procs for 515 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 = -389.386524884 -389.386710163 -389.386710163 Force two-norm initial, final = 0.226049 5.90659e-11 Force max component initial, final = 0.220249 5.1568e-11 Final line search alpha, max atom move = 1 5.1568e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47183 | 0.47183 | 0.47183 | 0.0 | 83.25 Neigh | 0.027258 | 0.027258 | 0.027258 | 0.0 | 4.81 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 3.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.04996 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 939453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939453 -389.39517 -389.39517 33.324457 -50.317575 22.625796 127.66515 -389.39517 0 939500 -389.39529 -389.39529 -6.6166719 -5.5200189 -8.137823 -6.1921738 -389.39529 0 939600 -389.3953 -389.3953 -0.053268127 -0.057530341 -0.051042941 -0.0512311 -389.3953 0 939700 -389.3953 -389.3953 -0.0046770534 -0.016143689 -0.0096175422 0.011730071 -389.3953 0 939800 -389.3953 -389.3953 -3.2975594e-07 9.0635271e-06 -1.693193e-05 6.879135e-06 -389.3953 0 939900 -389.3953 -389.3953 -1.9627531e-08 2.1066319e-08 -2.3786178e-07 1.5791286e-07 -389.3953 0 939995 -389.3953 -389.3953 -8.6283992e-09 -2.6836172e-09 -1.6529893e-08 -6.6716874e-09 -389.3953 0 Loop time of 0.588705 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39517071 -389.395299578 -389.395299578 Force two-norm initial, final = 0.17109 2.19735e-11 Force max component initial, final = 0.15393 1.99315e-11 Final line search alpha, max atom move = 1 1.99315e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50534 | 0.50534 | 0.50534 | 0.0 | 85.84 Neigh | 0.011041 | 0.011041 | 0.011041 | 0.0 | 1.88 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 2.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.10 Other | | 0.05448 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 939995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939995 -389.40861 -389.40861 8.6316906 -70.399896 19.690199 76.604768 -389.40861 0 940000 -389.40872 -389.40872 -12.851332 -13.218907 -14.298852 -11.036237 -389.40872 0 940100 -389.40873 -389.40873 -0.42584864 -0.30394751 -0.8722069 -0.10139151 -389.40873 0 940200 -389.40873 -389.40873 -0.11425681 0.18493296 -0.30321641 -0.22448697 -389.40873 0 940300 -389.40873 -389.40873 -0.055233948 0.066545057 -0.13038367 -0.10186323 -389.40873 0 940400 -389.40873 -389.40873 0.0018030949 0.0012447208 0.00080080501 0.0033637591 -389.40873 0 940500 -389.40873 -389.40873 4.6900013e-05 1.7443569e-05 5.6826436e-05 6.6430033e-05 -389.40873 0 940562 -389.40873 -389.40873 -9.6211816e-06 -8.3161617e-06 -1.0966922e-05 -9.5804613e-06 -389.40873 0 Loop time of 0.634466 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 = -389.408610992 -389.408731277 -389.408731277 Force two-norm initial, final = 0.133613 2.04663e-08 Force max component initial, final = 0.0923695 1.32235e-08 Final line search alpha, max atom move = 1 1.32235e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54914 | 0.54914 | 0.54914 | 0.0 | 86.55 Neigh | 0.008095 | 0.008095 | 0.008095 | 0.0 | 1.28 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 2.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.10 Other | | 0.05854 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940562 -389.42421 -389.42421 -9.1936704 -80.844763 19.380561 33.883191 -389.42421 0 940600 -389.42433 -389.42433 0.26520074 -0.11270481 -0.30982698 1.218134 -389.42433 0 940700 -389.42433 -389.42433 0.089754315 -0.01607049 0.20667215 0.078661282 -389.42433 0 940800 -389.42433 -389.42433 0.035268453 0.11887976 -0.013891044 0.00081664101 -389.42433 0 940900 -389.42433 -389.42433 0.040431834 0.0058966657 0.089042177 0.026356659 -389.42433 0 941000 -389.42433 -389.42433 9.8060934e-05 0.00017194972 0.00030891896 -0.00018668587 -389.42433 0 941100 -389.42433 -389.42433 -3.2570539e-07 3.6726329e-06 -3.9245374e-06 -7.2521171e-07 -389.42433 0 941200 -389.42433 -389.42433 1.6169416e-07 1.6928389e-07 1.5707281e-07 1.5872578e-07 -389.42433 0 941275 -389.42433 -389.42433 -8.9369167e-10 -2.5822111e-10 -1.641538e-09 -7.8131591e-10 -389.42433 0 Loop time of 0.775434 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42421279 -389.424329501 -389.424329501 Force two-norm initial, final = 0.115429 4.1266e-12 Force max component initial, final = 0.0974831 1.97924e-12 Final line search alpha, max atom move = 1 1.97924e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67418 | 0.67418 | 0.67418 | 0.0 | 86.94 Neigh | 0.0058877 | 0.0058877 | 0.0058877 | 0.0 | 0.76 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 2.82 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.10 Other | | 0.07258 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 941275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941275 -389.43864 -389.43864 -17.793193 -80.092123 23.05132 3.6612221 -389.43864 0 941300 -389.43873 -389.43873 -0.16165844 0.029117351 -0.63715298 0.12306032 -389.43873 0 941400 -389.43873 -389.43873 -0.029629313 -0.027493716 -0.03103606 -0.030358163 -389.43873 0 941500 -389.43873 -389.43873 -5.1272196e-06 -1.3712719e-05 -9.4809035e-05 9.3140095e-05 -389.43873 0 941600 -389.43873 -389.43873 -1.0813965e-05 -8.9322943e-06 -1.1191925e-05 -1.2317677e-05 -389.43873 0 941700 -389.43873 -389.43873 -6.1695537e-09 1.1260517e-07 -8.3752191e-08 -4.7361645e-08 -389.43873 0 941800 -389.43873 -389.43873 -2.9398885e-09 1.8085284e-09 -1.4322e-08 3.693806e-09 -389.43873 0 941817 -389.43873 -389.43873 1.7777065e-09 2.9512859e-09 1.8294645e-09 5.5236925e-10 -389.43873 0 Loop time of 0.577023 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43863774 -389.438727091 -389.438727091 Force two-norm initial, final = 0.106277 5.40338e-12 Force max component initial, final = 0.096574 3.55893e-12 Final line search alpha, max atom move = 1 3.55893e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50057 | 0.50057 | 0.50057 | 0.0 | 86.75 Neigh | 0.0065124 | 0.0065124 | 0.0065124 | 0.0 | 1.13 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 2.85 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.0528 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941817 -389.44807 -389.44807 -14.857793 -66.874595 30.688453 -8.3872375 -389.44807 0 941900 -389.44811 -389.44811 0.00029401863 0.022885628 -0.013827669 -0.0081759031 -389.44811 0 942000 -389.44811 -389.44811 0.0099321993 -0.043225962 0.043434328 0.029588232 -389.44811 0 942100 -389.44811 -389.44811 -0.0011959884 -0.00043463825 -0.0015498312 -0.0016034958 -389.44811 0 942200 -389.44811 -389.44811 1.0845443e-07 8.5975396e-06 3.4691731e-05 -4.2963908e-05 -389.44811 0 942252 -389.44811 -389.44811 -1.5319025e-07 1.2606759e-06 1.8458884e-07 -1.9048354e-06 -389.44811 0 Loop time of 0.437471 on 1 procs for 435 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448074692 -389.448113431 -389.448113431 Force two-norm initial, final = 0.0918023 2.77619e-09 Force max component initial, final = 0.0806341 2.29669e-09 Final line search alpha, max atom move = 1 2.29669e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38265 | 0.38265 | 0.38265 | 0.0 | 87.47 Neigh | 0.0021472 | 0.0021472 | 0.0021472 | 0.0 | 0.49 Comm | 0.012423 | 0.012423 | 0.012423 | 0.0 | 2.84 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.10 Other | | 0.03972 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 942252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942252 -389.44863 -389.44863 -0.97394078 -44.415031 42.486351 -0.99314236 -389.44863 0 942300 -389.44863 -389.44863 -0.020649789 -0.016587848 -0.042037689 -0.0033238301 -389.44863 0 942400 -389.44863 -389.44863 -0.00033186909 0.00086976807 -0.0024929499 0.00062757454 -389.44863 0 942500 -389.44863 -389.44863 6.3178535e-06 4.5315671e-05 -9.6364366e-05 7.0002255e-05 -389.44863 0 942600 -389.44863 -389.44863 1.1395904e-06 5.1895995e-07 -1.576415e-06 4.4762261e-06 -389.44863 0 942700 -389.44863 -389.44863 7.4072793e-09 1.0959849e-08 8.0718225e-09 3.1901663e-09 -389.44863 0 942770 -389.44863 -389.44863 -9.5997711e-09 -8.7829309e-09 -3.2169854e-09 -1.6799397e-08 -389.44863 0 Loop time of 0.535006 on 1 procs for 518 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 = -389.448629152 -389.448633002 -389.448633002 Force two-norm initial, final = 0.0741272 2.3261e-11 Force max component initial, final = 0.0535522 2.02554e-11 Final line search alpha, max atom move = 1 2.02554e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46977 | 0.46977 | 0.46977 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015196 | 0.015196 | 0.015196 | 0.0 | 2.84 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.11 Other | | 0.04936 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942770 -389.43679 -389.43679 22.100076 -17.910974 58.530946 25.680256 -389.43679 0 942800 -389.43685 -389.43685 0.45759128 -0.064603158 0.92156663 0.51581036 -389.43685 0 942900 -389.43685 -389.43685 -0.13130603 -0.11925341 -0.14947148 -0.12519322 -389.43685 0 943000 -389.43685 -389.43685 3.8058577e-05 -1.1091484e-05 0.00019358056 -6.8313348e-05 -389.43685 0 943100 -389.43685 -389.43685 2.2163795e-06 2.8260198e-06 -2.8402242e-07 4.1071412e-06 -389.43685 0 943200 -389.43685 -389.43685 1.0843413e-08 2.7658596e-07 1.0888336e-07 -3.5293908e-07 -389.43685 0 943235 -389.43685 -389.43685 1.6190648e-09 1.043646e-09 2.6565077e-09 1.1570407e-09 -389.43685 0 Loop time of 0.487227 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436791804 -389.436849067 -389.436849067 Force two-norm initial, final = 0.0839986 1.4576e-11 Force max component initial, final = 0.0705719 3.43894e-12 Final line search alpha, max atom move = 1 3.43894e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42605 | 0.42605 | 0.42605 | 0.0 | 87.44 Neigh | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.19 Comm | 0.013886 | 0.013886 | 0.013886 | 0.0 | 2.85 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.10 Other | | 0.04577 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943235 -389.40998 -389.40998 51.842683 6.2949584 78.506597 70.726493 -389.40998 0 943300 -389.41027 -389.41027 -2.3044544 -5.29067 0.30965003 -1.9323431 -389.41027 0 943400 -389.41027 -389.41027 -0.035143055 0.15423417 -0.088532111 -0.17113123 -389.41027 0 943500 -389.41027 -389.41027 -0.0029432136 -0.062978444 -0.013106053 0.067254856 -389.41027 0 943600 -389.41027 -389.41027 0.0042636849 0.099572576 -0.20367026 0.11688874 -389.41027 0 943700 -389.41027 -389.41027 9.6335626e-05 9.8906767e-05 6.4853195e-05 0.00012524692 -389.41027 0 943800 -389.41027 -389.41027 -1.5945925e-07 -3.9128828e-07 3.2723328e-07 -4.1432275e-07 -389.41027 0 943900 -389.41027 -389.41027 1.3786582e-11 1.5629984e-08 -4.1392029e-09 -1.1449421e-08 -389.41027 0 943974 -389.41027 -389.41027 4.4621088e-10 1.9457365e-09 -2.5561671e-10 -3.5148718e-10 -389.41027 0 Loop time of 0.776038 on 1 procs for 739 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 = -389.409975288 -389.41027317 -389.41027317 Force two-norm initial, final = 0.14006 4.96456e-12 Force max component initial, final = 0.0946604 2.34646e-12 Final line search alpha, max atom move = 1 2.34646e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67314 | 0.67314 | 0.67314 | 0.0 | 86.74 Neigh | 0.0085855 | 0.0085855 | 0.0085855 | 0.0 | 1.11 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 2.85 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.07129 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 943974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943974 -389.36705 -389.36705 85.181595 21.370566 101.48691 132.68731 -389.36705 0 944000 -389.36784 -389.36784 -2.8245421 -6.9545597 0.8001816 -2.3192483 -389.36784 0 944100 -389.36789 -389.36789 -0.30684265 -0.43569362 -0.29458364 -0.19025068 -389.36789 0 944200 -389.3679 -389.3679 0.012982754 -0.01297146 0.018186964 0.03373276 -389.3679 0 944300 -389.3679 -389.3679 0.0027418138 0.024869413 -0.0026935672 -0.013950404 -389.3679 0 944400 -389.3679 -389.3679 5.6271017e-06 1.2205678e-05 -2.1968594e-07 4.8953127e-06 -389.3679 0 944500 -389.3679 -389.3679 1.1627966e-08 1.7031256e-08 -1.5800022e-09 1.9432644e-08 -389.3679 0 944549 -389.3679 -389.3679 1.6806087e-08 4.885005e-09 2.757648e-08 1.7956776e-08 -389.3679 0 Loop time of 0.617142 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367051473 -389.367895195 -389.367895195 Force two-norm initial, final = 0.223689 4.0808e-11 Force max component initial, final = 0.160004 3.32548e-11 Final line search alpha, max atom move = 1 3.32548e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52916 | 0.52916 | 0.52916 | 0.0 | 85.74 Neigh | 0.012821 | 0.012821 | 0.012821 | 0.0 | 2.08 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 2.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.10 Other | | 0.05658 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 944549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944549 -389.30884 -389.30884 124.92492 35.157208 126.36677 213.25079 -389.30884 0 944600 -389.31061 -389.31061 19.820104 29.125079 12.508983 17.826248 -389.31061 0 944700 -389.31068 -389.31068 -0.35114833 -0.9150196 0.64184826 -0.78027365 -389.31068 0 944800 -389.31068 -389.31068 -0.034044591 -0.021748179 -0.027271935 -0.053113658 -389.31068 0 944900 -389.31068 -389.31068 -0.0010779873 -0.0011842667 -0.00081748966 -0.0012322056 -389.31068 0 945000 -389.31068 -389.31068 1.107807e-05 1.2314029e-05 1.3274755e-05 7.6454275e-06 -389.31068 0 945100 -389.31068 -389.31068 -5.9996892e-09 -4.5332038e-09 -4.1211856e-09 -9.3446781e-09 -389.31068 0 945170 -389.31068 -389.31068 1.7407652e-08 1.4337681e-08 1.9950555e-08 1.7934721e-08 -389.31068 0 Loop time of 0.702028 on 1 procs for 621 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308836515 -389.3106824 -389.3106824 Force two-norm initial, final = 0.329742 3.6828e-11 Force max component initial, final = 0.257194 2.40637e-11 Final line search alpha, max atom move = 1 2.40637e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58404 | 0.58404 | 0.58404 | 0.0 | 83.19 Neigh | 0.031969 | 0.031969 | 0.031969 | 0.0 | 4.55 Comm | 0.021536 | 0.021536 | 0.021536 | 0.0 | 3.07 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.10 Other | | 0.06365 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 945170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945170 -389.23873 -389.23873 177.44463 68.817205 151.8359 311.68079 -389.23873 0 945200 -389.24193 -389.24193 -6.5444254 30.740718 -39.150253 -11.223741 -389.24193 0 945300 -389.24221 -389.24221 5.883771 4.8987055 5.8021689 6.9504385 -389.24221 0 945400 -389.24222 -389.24222 -0.3625107 -0.15987388 -0.41647528 -0.51118292 -389.24222 0 945500 -389.24222 -389.24222 -0.5594369 -0.71166326 -0.59644 -0.37020744 -389.24222 0 945600 -389.24222 -389.24222 -0.0006809341 0.024309342 -0.0059098018 -0.020442342 -389.24222 0 945700 -389.24222 -389.24222 -0.00035896057 -0.00035871934 -0.00037410582 -0.00034405655 -389.24222 0 945800 -389.24222 -389.24222 -9.769019e-06 -1.0461203e-05 -8.4121212e-06 -1.0433733e-05 -389.24222 0 945900 -389.24222 -389.24222 -1.0328946e-07 -9.2108389e-08 -1.1704494e-07 -1.0071504e-07 -389.24222 0 945927 -389.24222 -389.24222 -3.1541077e-09 -3.9389299e-09 1.1947988e-08 -1.7471381e-08 -389.24222 0 Loop time of 0.842866 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238732673 -389.242216348 -389.242216348 Force two-norm initial, final = 0.459894 2.73936e-11 Force max component initial, final = 0.376001 2.10769e-11 Final line search alpha, max atom move = 1 2.10769e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70869 | 0.70869 | 0.70869 | 0.0 | 84.08 Neigh | 0.032565 | 0.032565 | 0.032565 | 0.0 | 3.86 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 2.98 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.10 Other | | 0.07547 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 64 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 : 945927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945927 -389.16322 -389.16322 238.49161 121.20107 174.92588 419.3479 -389.16322 0 946000 -389.16888 -389.16888 -8.35408 0.77303797 -3.0650831 -22.770195 -389.16888 0 946100 -389.16899 -389.16899 -5.9664607 -1.6880807 -6.4065918 -9.8047096 -389.16899 0 946200 -389.16901 -389.16901 -2.5996911 -0.8162194 -2.5139635 -4.4688906 -389.16901 0 946300 -389.16904 -389.16904 -0.1741593 -0.11055631 -0.18492797 -0.22699362 -389.16904 0 946400 -389.16904 -389.16904 -0.011575669 -0.015554213 -0.0077171465 -0.011455647 -389.16904 0 946456 -389.16904 -389.16904 -0.0038439985 -0.0047314786 -0.0036117563 -0.0031887605 -389.16904 0 Loop time of 0.634541 on 1 procs for 529 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 = -389.163220371 -389.169040699 -389.169040699 Force two-norm initial, final = 0.604859 8.21459e-06 Force max component initial, final = 0.506078 5.71429e-06 Final line search alpha, max atom move = 1 5.71429e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48485 | 0.48485 | 0.48485 | 0.0 | 76.41 Neigh | 0.075548 | 0.075548 | 0.075548 | 0.0 | 11.91 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 3.42 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.09 Other | | 0.05178 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 155 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 : 946456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946456 -389.09154 -389.09154 300.78555 187.15518 191.51385 523.68764 -389.09154 0 946500 -389.09964 -389.09964 -18.609374 -33.294587 -4.6584619 -17.875072 -389.09964 0 946600 -389.10015 -389.10015 -10.457745 -15.948862 -4.1310594 -11.293314 -389.10015 0 946700 -389.10017 -389.10017 -0.41336251 1.5678191 -1.956855 -0.85105159 -389.10017 0 946800 -389.10017 -389.10017 -0.17894063 0.87984058 -0.35217301 -1.0644894 -389.10017 0 946900 -389.10017 -389.10017 -0.066644918 -0.088086417 -0.044291524 -0.067556812 -389.10017 0 947000 -389.10017 -389.10017 -0.003309818 -0.0045061736 0.00049408888 -0.0059173694 -389.10017 0 947040 -389.10017 -389.10017 -0.00042463647 -0.00038397842 -0.00042876169 -0.00046116929 -389.10017 0 Loop time of 0.689831 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091544378 -389.100165972 -389.100165972 Force two-norm initial, final = 0.749056 8.94622e-07 Force max component initial, final = 0.632341 5.56859e-07 Final line search alpha, max atom move = 1 5.56859e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54865 | 0.54865 | 0.54865 | 0.0 | 79.53 Neigh | 0.059407 | 0.059407 | 0.059407 | 0.0 | 8.61 Comm | 0.022201 | 0.022201 | 0.022201 | 0.0 | 3.22 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.05881 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 123 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947040 -389.03409 -389.03409 354.34372 258.18411 196.94836 607.89868 -389.03409 0 947100 -389.04462 -389.04462 -35.80377 -31.76446 -48.190989 -27.455862 -389.04462 0 947200 -389.04519 -389.04519 -4.5697222 2.7228397 -4.5512619 -11.880744 -389.04519 0 947300 -389.0452 -389.0452 -0.95379348 -1.0113923 -0.42873175 -1.4212564 -389.0452 0 947400 -389.0452 -389.0452 -0.30450059 -0.1861577 -0.39358396 -0.33376009 -389.0452 0 947500 -389.0452 -389.0452 -0.00047057891 -0.00066273406 -0.0005571318 -0.00019187087 -389.0452 0 947600 -389.0452 -389.0452 -4.6429818e-07 -1.5268401e-07 3.3525869e-06 -4.5927974e-06 -389.0452 0 947700 -389.0452 -389.0452 -1.1584165e-07 -1.7108253e-07 -1.0625719e-07 -7.0185247e-08 -389.0452 0 947800 -389.0452 -389.0452 -9.0648846e-09 -5.7265948e-08 1.75478e-08 1.2523495e-08 -389.0452 0 947822 -389.0452 -389.0452 -1.3237318e-08 -9.4576735e-09 -1.4652288e-09 -2.878905e-08 -389.0452 0 Loop time of 0.855616 on 1 procs for 782 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 = -389.034094203 -389.045199231 -389.045199231 Force two-norm initial, final = 0.870332 4.0175e-11 Force max component initial, final = 0.734556 3.47882e-11 Final line search alpha, max atom move = 1 3.47882e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70354 | 0.70354 | 0.70354 | 0.0 | 82.23 Neigh | 0.05217 | 0.05217 | 0.05217 | 0.0 | 6.10 Comm | 0.026156 | 0.026156 | 0.026156 | 0.0 | 3.06 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.09 Other | | 0.07276 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 947822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947822 -388.99902 -388.99902 386.82644 320.3169 187.68303 652.47939 -388.99902 0 947900 -389.01077 -389.01077 9.9376789 -48.480678 73.477837 4.8158774 -389.01077 0 948000 -389.01101 -389.01101 -1.0920866 0.2706734 -2.1334351 -1.4134981 -389.01101 0 948100 -389.01102 -389.01102 0.15840159 0.23404507 0.05411714 0.18704257 -389.01102 0 948200 -389.01102 -389.01102 -4.865763e-06 0.00031856249 -0.00028636734 -4.6792436e-05 -389.01102 0 948300 -389.01102 -389.01102 8.3011985e-08 5.7343135e-07 2.3086236e-07 -5.5525776e-07 -389.01102 0 948400 -389.01102 -389.01102 -8.6290529e-08 -1.9294963e-07 -6.0829228e-08 -5.0927292e-09 -389.01102 0 948474 -389.01102 -389.01102 3.9459916e-10 -8.996497e-09 7.1962946e-09 2.9839999e-09 -389.01102 0 Loop time of 0.700825 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999021002 -389.011018489 -389.011018489 Force two-norm initial, final = 0.941355 1.54692e-11 Force max component initial, final = 0.789122 1.08903e-11 Final line search alpha, max atom move = 1 1.08903e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5919 | 0.5919 | 0.5919 | 0.0 | 84.46 Neigh | 0.026272 | 0.026272 | 0.026272 | 0.0 | 3.75 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 2.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.06122 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 948474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948474 -389.01187 -389.01187 -24.247618 -7.2608713 -23.190559 -42.291423 -389.01187 0 948500 -389.0119 -389.0119 -2.8997956 -6.3553329 1.9541469 -4.2982007 -389.0119 0 948600 -389.0119 -389.0119 -1.9533592 -3.6403017 -2.1470419 -0.072734014 -389.0119 0 948700 -389.01191 -389.01191 -0.78611023 0.041167466 -1.2307164 -1.1687817 -389.01191 0 948800 -389.01191 -389.01191 -0.68778344 -0.67250946 0.16273856 -1.5535794 -389.01191 0 948900 -389.01191 -389.01191 0.0043061923 -0.0035727783 -0.034228859 0.050720214 -389.01191 0 949000 -389.01191 -389.01191 -0.0060796004 -0.0049668784 -0.0072476142 -0.0060243087 -389.01191 0 949100 -389.01191 -389.01191 0.00048579267 0.0013541842 -0.00091258139 0.0010157752 -389.01191 0 949200 -389.01191 -389.01191 0.00010887152 0.00011387727 0.00012557624 8.7161048e-05 -389.01191 0 949300 -389.01191 -389.01191 3.8098205e-08 3.4540412e-08 5.8239902e-08 2.1514303e-08 -389.01191 0 949400 -389.01191 -389.01191 -3.6111397e-09 4.196567e-09 -7.9760894e-09 -7.0538966e-09 -389.01191 0 949487 -389.01191 -389.01191 4.9033435e-09 3.9010683e-09 2.9817303e-09 7.8272318e-09 -389.01191 0 Loop time of 1.08554 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 = -389.011870721 -389.011906551 -389.011906551 Force two-norm initial, final = 0.0601871 1.21057e-11 Force max component initial, final = 0.051197 9.47548e-12 Final line search alpha, max atom move = 1 9.47548e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94542 | 0.94542 | 0.94542 | 0.0 | 87.09 Neigh | 0.0078335 | 0.0078335 | 0.0078335 | 0.0 | 0.72 Comm | 0.030823 | 0.030823 | 0.030823 | 0.0 | 2.84 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.10 Other | | 0.1002 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 949487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949487 -388.98798 -388.98798 385.76342 355.35919 161.60736 640.3237 -388.98798 0 949500 -388.99612 -388.99612 -405.06801 -236.75514 -367.49061 -610.95829 -388.99612 0 949600 -388.99844 -388.99844 29.149585 31.807747 44.345996 11.295013 -388.99844 0 949700 -388.99852 -388.99852 0.86456663 0.87226967 0.79632994 0.92510028 -388.99852 0 949800 -388.99852 -388.99852 -0.049127529 -0.028305737 -0.092277016 -0.026799834 -388.99852 0 949900 -388.99852 -388.99852 -0.2236432 -0.26914888 -0.18100328 -0.22077743 -388.99852 0 950000 -388.99852 -388.99852 0.056308842 0.0042232051 0.10020611 0.064497212 -388.99852 0 950100 -388.99852 -388.99852 0.0025112659 0.009836072 -0.010047432 0.0077451575 -388.99852 0 950200 -388.99852 -388.99852 -0.00016144056 -0.0018515793 0.0016279207 -0.00026066313 -388.99852 0 950300 -388.99852 -388.99852 3.6886342e-07 1.8454965e-06 -2.4028242e-06 1.6639179e-06 -388.99852 0 950400 -388.99852 -388.99852 -5.011198e-09 -8.3369772e-10 -2.2315751e-08 8.1158541e-09 -388.99852 0 950440 -388.99852 -388.99852 7.0906151e-09 1.5246716e-08 1.068273e-08 -4.6576009e-09 -388.99852 0 Loop time of 1.06359 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987983436 -388.998521269 -388.998521269 Force two-norm initial, final = 0.935249 3.10861e-11 Force max component initial, final = 0.775117 1.84699e-11 Final line search alpha, max atom move = 1 1.84699e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87817 | 0.87817 | 0.87817 | 0.0 | 82.57 Neigh | 0.061012 | 0.061012 | 0.061012 | 0.0 | 5.74 Comm | 0.032152 | 0.032152 | 0.032152 | 0.0 | 3.02 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.10 Other | | 0.09103 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 122 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 : 950440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950440 -388.99495 -388.99495 356.40345 358.06404 129.46954 581.67676 -388.99495 0 950500 -389.00223 -389.00223 15.734727 -0.19171533 4.5575541 42.838344 -389.00223 0 950600 -389.00258 -389.00258 -7.885633 -4.0485542 -12.23525 -7.3730953 -389.00258 0 950700 -389.0026 -389.0026 -1.701025 -0.50531372 -3.1953081 -1.402453 -389.0026 0 950800 -389.0026 -389.0026 -0.49122076 0.33622621 -0.06175598 -1.7481325 -389.0026 0 950900 -389.0026 -389.0026 -0.036446254 -0.018538731 -0.12827742 0.037477385 -389.0026 0 951000 -389.0026 -389.0026 -0.01466084 -0.047974329 0.03489149 -0.030899682 -389.0026 0 951100 -389.0026 -389.0026 -0.00010388086 -0.00016441654 6.7165228e-05 -0.00021439127 -389.0026 0 951200 -389.0026 -389.0026 -2.4952705e-07 4.0040604e-06 -3.3945153e-06 -1.3581262e-06 -389.0026 0 951300 -389.0026 -389.0026 -3.0480181e-07 -2.4745275e-07 -4.7260297e-07 -1.9434971e-07 -389.0026 0 951400 -389.0026 -389.0026 -9.8618886e-09 -2.3901169e-08 2.5492524e-08 -3.1177021e-08 -389.0026 0 951438 -389.0026 -389.0026 -5.2105294e-09 -2.165488e-08 -4.7559812e-09 1.0779273e-08 -389.0026 0 Loop time of 1.11397 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994954405 -389.002603903 -389.002603903 Force two-norm initial, final = 0.86321 3.01575e-11 Force max component initial, final = 0.704761 2.62512e-11 Final line search alpha, max atom move = 1 2.62512e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92608 | 0.92608 | 0.92608 | 0.0 | 83.13 Neigh | 0.056829 | 0.056829 | 0.056829 | 0.0 | 5.10 Comm | 0.033162 | 0.033162 | 0.033162 | 0.0 | 2.98 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.09 Other | | 0.09664 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 951438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951438 -389.01246 -389.01246 303.25002 327.45863 94.707446 487.58397 -389.01246 0 951500 -389.01698 -389.01698 -50.839178 -65.628432 -37.488986 -49.400117 -389.01698 0 951600 -389.01715 -389.01715 -3.4578645 6.8205865 -7.4597565 -9.7344234 -389.01715 0 951700 -389.01715 -389.01715 -0.0033553353 -0.06806489 -0.13549287 0.19349175 -389.01715 0 951800 -389.01715 -389.01715 -0.016652987 -0.014342008 -0.0181746 -0.017442353 -389.01715 0 951900 -389.01715 -389.01715 1.501725e-06 0.00016417814 -0.00018697643 2.7303463e-05 -389.01715 0 952000 -389.01715 -389.01715 -1.9954381e-08 -1.1207991e-07 -3.1562596e-08 8.3779367e-08 -389.01715 0 952100 -389.01715 -389.01715 1.098357e-08 2.4097975e-08 2.8136346e-08 -1.928361e-08 -389.01715 0 952168 -389.01715 -389.01715 1.2016755e-09 1.2768574e-09 7.4405397e-10 1.584115e-09 -389.01715 0 Loop time of 0.803861 on 1 procs for 730 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 = -389.012460316 -389.017147629 -389.017147629 Force two-norm initial, final = 0.736357 4.22156e-12 Force max component initial, final = 0.591207 1.92082e-12 Final line search alpha, max atom move = 1 1.92082e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67025 | 0.67025 | 0.67025 | 0.0 | 83.38 Neigh | 0.036561 | 0.036561 | 0.036561 | 0.0 | 4.55 Comm | 0.024386 | 0.024386 | 0.024386 | 0.0 | 3.03 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.0718 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 952168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952168 -389.03286 -389.03286 236.35143 272.16477 61.731754 375.15777 -389.03286 0 952200 -389.03515 -389.03515 42.640663 68.087614 14.687189 45.147186 -389.03515 0 952300 -389.03532 -389.03532 0.94378149 -0.088397645 0.28638272 2.6333594 -389.03532 0 952400 -389.03533 -389.03533 -0.20292997 -0.20791145 -0.20679733 -0.19408113 -389.03533 0 952500 -389.03533 -389.03533 -0.23788118 -0.31997492 -0.2055165 -0.18815213 -389.03533 0 952600 -389.03533 -389.03533 -0.0089593823 -0.11143099 0.046036052 0.03851679 -389.03533 0 952700 -389.03533 -389.03533 -6.6864573e-05 0.00027255781 -0.00037567828 -9.7473245e-05 -389.03533 0 952800 -389.03533 -389.03533 -3.4983757e-05 -3.4651524e-05 -4.1364833e-05 -2.8934914e-05 -389.03533 0 952900 -389.03533 -389.03533 -6.56652e-08 -1.0159752e-07 -2.2125859e-08 -7.3272221e-08 -389.03533 0 953000 -389.03533 -389.03533 -1.4935971e-08 -1.7589708e-08 -8.3215251e-09 -1.8896679e-08 -389.03533 0 953082 -389.03533 -389.03533 9.3584209e-09 2.015998e-08 3.5053359e-09 4.4099466e-09 -389.03533 0 Loop time of 0.978531 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032864679 -389.035325324 -389.035325324 Force two-norm initial, final = 0.577494 2.55478e-11 Force max component initial, final = 0.455152 2.44638e-11 Final line search alpha, max atom move = 1 2.44638e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83958 | 0.83958 | 0.83958 | 0.0 | 85.80 Neigh | 0.022178 | 0.022178 | 0.022178 | 0.0 | 2.27 Comm | 0.02815 | 0.02815 | 0.02815 | 0.0 | 2.88 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.09 Other | | 0.08752 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 42 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 : 953082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953082 -389.05064 -389.05064 163.02328 201.41544 32.305773 255.34862 -389.05064 0 953100 -389.05148 -389.05148 10.203253 13.531285 6.8194067 10.259068 -389.05148 0 953200 -389.05169 -389.05169 -0.09183805 5.4316238 -5.9497302 0.24259229 -389.05169 0 953300 -389.0517 -389.0517 -0.029731016 -0.054298149 -0.16166499 0.12677009 -389.0517 0 953400 -389.0517 -389.0517 -0.010574489 -0.0074783493 0.057086744 -0.081331861 -389.0517 0 953500 -389.0517 -389.0517 -0.039316907 -0.044302186 -0.036144971 -0.037503564 -389.0517 0 953600 -389.0517 -389.0517 -0.0099455607 -0.012782416 -0.010285285 -0.0067689814 -389.0517 0 953700 -389.0517 -389.0517 -5.1979602e-05 -4.5719888e-05 -7.3723223e-05 -3.6495694e-05 -389.0517 0 953800 -389.0517 -389.0517 -1.1814603e-07 -1.0163965e-07 -1.2457325e-07 -1.2822518e-07 -389.0517 0 953900 -389.0517 -389.0517 1.1874737e-09 1.3213818e-09 -3.8564123e-10 2.6266805e-09 -389.0517 0 953990 -389.0517 -389.0517 4.4823679e-09 3.7636867e-09 6.7245099e-09 2.9589071e-09 -389.0517 0 Loop time of 0.968755 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050640266 -389.051695854 -389.051695854 Force two-norm initial, final = 0.40313 1.03076e-11 Force max component initial, final = 0.309923 8.16496e-12 Final line search alpha, max atom move = 1 8.16496e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83133 | 0.83133 | 0.83133 | 0.0 | 85.81 Neigh | 0.020139 | 0.020139 | 0.020139 | 0.0 | 2.08 Comm | 0.028095 | 0.028095 | 0.028095 | 0.0 | 2.90 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.10 Other | | 0.08805 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 953990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953990 -389.06217 -389.06217 91.436863 126.02079 6.9204751 141.36933 -389.06217 0 954000 -389.06239 -389.06239 -102.52821 -128.94786 -91.914899 -86.721879 -389.06239 0 954100 -389.06248 -389.06248 5.3297084 3.5551397 7.4836404 4.9503449 -389.06248 0 954200 -389.06248 -389.06248 -0.024642981 -0.013925746 0.0070253114 -0.067028508 -389.06248 0 954300 -389.06248 -389.06248 0.032194974 0.032313429 0.037479549 0.026791944 -389.06248 0 954400 -389.06248 -389.06248 0.00039209482 0.00038427774 0.00043182229 0.00036018442 -389.06248 0 954500 -389.06248 -389.06248 -1.7352032e-06 -1.3013294e-06 -2.232077e-06 -1.6722033e-06 -389.06248 0 954600 -389.06248 -389.06248 5.2751582e-09 1.6836154e-08 1.897666e-08 -1.998734e-08 -389.06248 0 954680 -389.06248 -389.06248 -1.6290416e-08 -1.7241906e-08 -5.5254519e-09 -2.6103891e-08 -389.06248 0 Loop time of 0.731212 on 1 procs for 690 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 = -389.062165663 -389.06247958 -389.06247958 Force two-norm initial, final = 0.233435 3.86286e-11 Force max component initial, final = 0.171629 3.16918e-11 Final line search alpha, max atom move = 1 3.16918e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62109 | 0.62109 | 0.62109 | 0.0 | 84.94 Neigh | 0.023409 | 0.023409 | 0.023409 | 0.0 | 3.20 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 2.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.10 Other | | 0.06436 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954680 -389.0655 -389.0655 23.573171 50.363735 -15.641485 35.997262 -389.0655 0 954700 -389.06552 -389.06552 1.4676679 2.4468135 -4.695193 6.6513832 -389.06552 0 954800 -389.06552 -389.06552 -0.0065870238 -0.030430716 0.016800452 -0.0061308069 -389.06552 0 954900 -389.06552 -389.06552 -3.2240225e-05 0.00032492397 -0.00031739655 -0.00010424809 -389.06552 0 955000 -389.06552 -389.06552 -2.0018765e-05 -3.3910152e-05 5.6222955e-06 -3.1768438e-05 -389.06552 0 955100 -389.06552 -389.06552 4.1236783e-09 1.5191485e-08 5.6051274e-09 -8.4255774e-09 -389.06552 0 955124 -389.06552 -389.06552 3.9374025e-08 3.8060885e-08 7.8319992e-09 7.222919e-08 -389.06552 0 Loop time of 0.464297 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065499271 -389.065521104 -389.065521104 Force two-norm initial, final = 0.0781721 1.00184e-10 Force max component initial, final = 0.0611526 8.77024e-11 Final line search alpha, max atom move = 1 8.77024e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40521 | 0.40521 | 0.40521 | 0.0 | 87.27 Neigh | 0.0032012 | 0.0032012 | 0.0032012 | 0.0 | 0.69 Comm | 0.013114 | 0.013114 | 0.013114 | 0.0 | 2.82 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.10 Other | | 0.04219 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 955124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955124 -389.06006 -389.06006 -42.419762 -25.186172 -37.127688 -64.945426 -389.06006 0 955200 -389.06012 -389.06012 2.2036245 3.0748672 -0.38269668 3.9187029 -389.06012 0 955300 -389.06012 -389.06012 -0.053941 0.69669324 -0.015001251 -0.84351499 -389.06012 0 955350 -389.06012 -389.06012 -0.018407983 -0.016724697 -0.011768338 -0.026730916 -389.06012 0 Loop time of 0.25183 on 1 procs for 226 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060058769 -389.060124144 -389.060124144 Force two-norm initial, final = 0.0975315 7.53608e-05 Force max component initial, final = 0.0788608 3.24581e-05 Final line search alpha, max atom move = 1 3.24581e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20869 | 0.20869 | 0.20869 | 0.0 | 82.87 Neigh | 0.012529 | 0.012529 | 0.012529 | 0.0 | 4.98 Comm | 0.0076864 | 0.0076864 | 0.0076864 | 0.0 | 3.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.09 Other | | 0.02266 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 955350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955350 -389.04656 -389.04656 -108.5585 -100.51904 -59.273211 -165.88325 -389.04656 0 955400 -389.04699 -389.04699 -0.24801565 -1.5850253 -0.56596555 1.4069439 -389.04699 0 955500 -389.04701 -389.04701 -0.56015082 -0.16121272 -0.71492371 -0.80431605 -389.04701 0 955600 -389.04701 -389.04701 -0.95787924 -1.210117 -0.33829673 -1.3252239 -389.04701 0 955700 -389.04701 -389.04701 -0.49228981 -0.39265124 0.057069262 -1.1412875 -389.04701 0 955800 -389.04701 -389.04701 -0.10936956 -0.071721547 -0.16463937 -0.091747763 -389.04701 0 955900 -389.04701 -389.04701 -0.28678317 -0.39278528 -0.12876503 -0.3387992 -389.04701 0 956000 -389.04701 -389.04701 -0.16289616 -0.329123 -0.20800196 0.048436478 -389.04701 0 956100 -389.04701 -389.04701 0.0037670713 0.005096903 0.0018297759 0.004374535 -389.04701 0 956200 -389.04701 -389.04701 0.00010362891 9.9560253e-05 0.00010534214 0.00010598434 -389.04701 0 956300 -389.04701 -389.04701 2.4601977e-07 2.49215e-07 2.5151712e-07 2.3732721e-07 -389.04701 0 956400 -389.04701 -389.04701 -1.2273807e-09 -1.2187245e-09 -4.549696e-09 2.0862783e-09 -389.04701 0 956437 -389.04701 -389.04701 2.3558563e-09 6.6308668e-09 -4.1450747e-09 4.5817767e-09 -389.04701 0 Loop time of 1.17966 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04656123 -389.047008008 -389.047008008 Force two-norm initial, final = 0.250537 1.15375e-11 Force max component initial, final = 0.201412 8.04999e-12 Final line search alpha, max atom move = 1 8.04999e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0151 | 1.0151 | 1.0151 | 0.0 | 86.05 Neigh | 0.021775 | 0.021775 | 0.021775 | 0.0 | 1.85 Comm | 0.033898 | 0.033898 | 0.033898 | 0.0 | 2.87 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.10 Other | | 0.1075 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 956437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956437 -389.02714 -389.02714 -176.85716 -175.46352 -83.799768 -271.3082 -389.02714 0 956500 -389.02839 -389.02839 -3.2955308 5.12237 5.810523 -20.819486 -389.02839 0 956600 -389.02842 -389.02842 -2.2715986 -4.5219654 -0.76622318 -1.5266071 -389.02842 0 956700 -389.02842 -389.02842 -1.2065193 -1.1222084 -0.68480178 -1.8125477 -389.02842 0 956800 -389.02842 -389.02842 0.74662491 0.68088558 0.7916601 0.76732903 -389.02842 0 956900 -389.02842 -389.02842 0.0092446392 0.0027888389 0.078003202 -0.053058124 -389.02842 0 957000 -389.02842 -389.02842 0.07360288 0.060965575 0.010377342 0.14946572 -389.02842 0 957100 -389.02842 -389.02842 -0.018228606 -0.035681154 -0.016627294 -0.0023773692 -389.02842 0 957165 -389.02842 -389.02842 -0.00069708672 0.0091125672 0.0024283606 -0.013632188 -389.02842 0 Loop time of 0.810421 on 1 procs for 728 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02713634 -389.028422797 -389.028422797 Force two-norm initial, final = 0.412206 2.02091e-05 Force max component initial, final = 0.32936 1.65486e-05 Final line search alpha, max atom move = 1 1.65486e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68024 | 0.68024 | 0.68024 | 0.0 | 83.94 Neigh | 0.033334 | 0.033334 | 0.033334 | 0.0 | 4.11 Comm | 0.024032 | 0.024032 | 0.024032 | 0.0 | 2.97 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.10 Other | | 0.07188 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 957165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957165 -389.00561 -389.00561 -248.01879 -248.08017 -111.78335 -384.19284 -389.00561 0 957200 -389.0081 -389.0081 10.42801 31.883302 2.3692228 -2.9684943 -389.0081 0 957300 -389.00844 -389.00844 0.49008475 -0.83044247 1.8563837 0.44431298 -389.00844 0 957400 -389.00846 -389.00846 -1.4241397 -1.0091348 -2.5840894 -0.67919487 -389.00846 0 957500 -389.00846 -389.00846 0.078764201 0.17221611 0.37858365 -0.31450715 -389.00846 0 957600 -389.00846 -389.00846 0.0010717469 0.00118644 0.0016621998 0.00036660097 -389.00846 0 957700 -389.00846 -389.00846 0.00012280199 0.00018415034 0.00013731413 4.6941504e-05 -389.00846 0 957800 -389.00846 -389.00846 1.7380721e-05 1.8115929e-05 2.3307689e-05 1.0718544e-05 -389.00846 0 957900 -389.00846 -389.00846 -2.5775296e-07 -2.6157599e-07 -2.6079592e-07 -2.5088696e-07 -389.00846 0 958000 -389.00846 -389.00846 -1.4846119e-08 -1.4783854e-08 -1.4923768e-08 -1.4830734e-08 -389.00846 0 958023 -389.00846 -389.00846 -1.3899944e-08 -1.4766364e-08 -7.0646722e-09 -1.9868795e-08 -389.00846 0 Loop time of 0.948382 on 1 procs for 858 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 = -389.005610066 -389.008459587 -389.008459587 Force two-norm initial, final = 0.581429 3.13687e-11 Force max component initial, final = 0.466254 2.4112e-11 Final line search alpha, max atom move = 1 2.4112e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79666 | 0.79666 | 0.79666 | 0.0 | 84.00 Neigh | 0.038304 | 0.038304 | 0.038304 | 0.0 | 4.04 Comm | 0.028254 | 0.028254 | 0.028254 | 0.0 | 2.98 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.10 Other | | 0.08408 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 958023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958023 -388.98803 -388.98803 -319.376 -311.93625 -142.60113 -503.5906 -388.98803 0 958100 -388.99319 -388.99319 -65.206705 -35.426496 -60.861621 -99.331998 -388.99319 0 958200 -388.99353 -388.99353 -1.6639691 -2.0070718 -2.0808541 -0.90398139 -388.99353 0 958300 -388.99354 -388.99354 0.6479723 0.29932881 1.4888645 0.1557236 -388.99354 0 958400 -388.99354 -388.99354 0.0014365171 -0.06346942 -0.02063922 0.088418191 -388.99354 0 958500 -388.99354 -388.99354 0.065051748 0.089041977 0.058767679 0.047345587 -388.99354 0 958600 -388.99354 -388.99354 -0.00027748076 -0.0027983499 0.00085338968 0.0011125179 -388.99354 0 958700 -388.99354 -388.99354 -5.2985408e-05 -0.0003090622 0.00025515525 -0.00010504928 -388.99354 0 958800 -388.99354 -388.99354 -6.7802566e-07 -6.5031413e-07 -7.2244118e-07 -6.6132169e-07 -388.99354 0 958900 -388.99354 -388.99354 -7.9684955e-09 -1.0085699e-08 -3.3760782e-09 -1.0443709e-08 -388.99354 0 958980 -388.99354 -388.99354 -8.153661e-09 -1.5461332e-08 -7.6301057e-09 -1.3695452e-09 -388.99354 0 Loop time of 1.08133 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988025335 -388.993537031 -388.993537031 Force two-norm initial, final = 0.752894 2.52526e-11 Force max component initial, final = 0.610862 1.87442e-11 Final line search alpha, max atom move = 1 1.87442e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88934 | 0.88934 | 0.88934 | 0.0 | 82.25 Neigh | 0.065328 | 0.065328 | 0.065328 | 0.0 | 6.04 Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 3.03 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.09 Other | | 0.09266 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 126 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 : 958980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958980 -388.98316 -388.98316 -385.95819 -358.51596 -174.5969 -624.7617 -388.98316 0 959000 -388.99035 -388.99035 20.418477 23.233402 28.792588 9.2294421 -388.99035 0 959100 -388.99264 -388.99264 -3.1040209 -3.3095018 -2.7564094 -3.2461514 -388.99264 0 959200 -388.99266 -388.99266 2.3130524 1.3392451 0.14427227 5.4556399 -388.99266 0 959300 -388.99266 -388.99266 -0.58555958 -0.60204202 -0.59496033 -0.55967639 -388.99266 0 959400 -388.99266 -388.99266 0.017745581 0.016663772 0.037030723 -0.00045775055 -388.99266 0 959500 -388.99266 -388.99266 0.00023411717 0.0061623715 -0.0011454254 -0.0043145946 -388.99266 0 959600 -388.99266 -388.99266 8.8166174e-06 3.5678062e-05 -9.7871328e-06 5.5892339e-07 -388.99266 0 959700 -388.99266 -388.99266 2.844751e-08 4.5169328e-06 -4.5970988e-06 1.6550854e-07 -388.99266 0 959800 -388.99266 -388.99266 1.961221e-09 1.050659e-08 2.0429186e-09 -6.6658456e-09 -388.99266 0 959856 -388.99266 -388.99266 -4.2637654e-09 -2.9082259e-09 -4.274497e-09 -5.6085733e-09 -388.99266 0 Loop time of 0.960999 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 = -388.983157144 -388.992657734 -388.992657734 Force two-norm initial, final = 0.916821 1.00382e-11 Force max component initial, final = 0.757315 6.79857e-12 Final line search alpha, max atom move = 1 6.79857e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79748 | 0.79748 | 0.79748 | 0.0 | 82.98 Neigh | 0.051506 | 0.051506 | 0.051506 | 0.0 | 5.36 Comm | 0.02861 | 0.02861 | 0.02861 | 0.0 | 2.98 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.09 Other | | 0.08233 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959856 -389.00198 -389.00198 -439.90267 -378.7729 -204.63151 -736.30359 -389.00198 0 959900 -389.0145 -389.0145 67.269169 81.932432 18.267185 101.60789 -389.0145 0 960000 -389.01599 -389.01599 -9.1585114 -7.917906 -10.682231 -8.875397 -389.01599 0 960100 -389.01601 -389.01601 -1.2917785 -1.6178151 -0.9431546 -1.3143657 -389.01601 0 960200 -389.01601 -389.01601 -0.058914563 0.0086027421 -0.10743766 -0.07790877 -389.01601 0 960300 -389.01601 -389.01601 0.016133333 -0.047763579 0.013771305 0.082392274 -389.01601 0 960400 -389.01601 -389.01601 0.0087823172 0.0096818626 0.0096764061 0.0069886829 -389.01601 0 960500 -389.01601 -389.01601 5.2692006e-05 5.7378792e-05 9.9642546e-05 1.0546799e-06 -389.01601 0 960600 -389.01601 -389.01601 -3.6910987e-06 -9.3749099e-06 -9.0678406e-06 7.3694543e-06 -389.01601 0 960700 -389.01601 -389.01601 3.6601303e-08 6.1221166e-08 4.1153731e-08 7.4290115e-09 -389.01601 0 960719 -389.01601 -389.01601 3.6565007e-10 -1.9708078e-09 7.6205492e-10 2.3057031e-09 -389.01601 0 Loop time of 0.963192 on 1 procs for 863 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001981321 -389.016011084 -389.016011084 Force two-norm initial, final = 1.05658 6.69966e-12 Force max component initial, final = 0.891669 2.79237e-12 Final line search alpha, max atom move = 1 2.79237e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81079 | 0.81079 | 0.81079 | 0.0 | 84.18 Neigh | 0.038872 | 0.038872 | 0.038872 | 0.0 | 4.04 Comm | 0.028155 | 0.028155 | 0.028155 | 0.0 | 2.92 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.11 Other | | 0.08415 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960719 -389.05352 -389.05352 -466.65737 -362.73387 -225.00142 -812.23681 -389.05352 0 960800 -389.06848 -389.06848 76.415582 -24.124095 149.98771 103.38313 -389.06848 0 960900 -389.07008 -389.07008 -2.6327282 -3.2820061 -2.0032522 -2.6129263 -389.07008 0 961000 -389.0701 -389.0701 -0.026537504 -0.1275263 -0.064057248 0.11197103 -389.0701 0 961100 -389.0701 -389.0701 -0.082957271 -0.27759671 -0.16342084 0.19214573 -389.0701 0 961200 -389.0701 -389.0701 -0.22331071 -0.15371833 -0.25019456 -0.26601923 -389.0701 0 961300 -389.0701 -389.0701 -0.011373261 0.0038052901 -0.044762042 0.0068369679 -389.0701 0 961400 -389.0701 -389.0701 -0.023172628 -0.022073927 -0.021224329 -0.026219628 -389.0701 0 961500 -389.0701 -389.0701 -0.0070114795 -0.0063329856 -0.0091174224 -0.0055840305 -389.0701 0 961600 -389.0701 -389.0701 -4.9435492e-06 -3.8491668e-05 7.7630235e-07 2.2884718e-05 -389.0701 0 961700 -389.0701 -389.0701 -8.1403429e-09 -4.6342593e-08 3.8492629e-09 1.8072301e-08 -389.0701 0 961800 -389.0701 -389.0701 -1.1495217e-08 -1.1167726e-08 -1.2934971e-08 -1.0382954e-08 -389.0701 0 961822 -389.0701 -389.0701 6.0728576e-08 4.2183287e-08 7.0637452e-08 6.9364989e-08 -389.0701 0 Loop time of 1.23501 on 1 procs for 1103 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053524235 -389.070100535 -389.070100535 Force two-norm initial, final = 1.13852 1.30841e-10 Force max component initial, final = 0.982467 8.53341e-11 Final line search alpha, max atom move = 1 8.53341e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 84.49 Neigh | 0.046529 | 0.046529 | 0.046529 | 0.0 | 3.77 Comm | 0.035949 | 0.035949 | 0.035949 | 0.0 | 2.91 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.10 Other | | 0.1077 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 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 : 961822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961822 -389.13707 -389.13707 -454.45468 -310.72052 -226.92589 -825.71763 -389.13707 0 961900 -389.15178 -389.15178 -10.694353 -12.029889 3.736686 -23.789856 -389.15178 0 962000 -389.15237 -389.15237 -2.2686467 0.012179239 -8.4733443 1.6552251 -389.15237 0 962100 -389.15239 -389.15239 0.55632672 0.87835836 0.51129935 0.27932246 -389.15239 0 962200 -389.1524 -389.1524 0.07975811 -0.050424127 0.1049412 0.18475726 -389.1524 0 962300 -389.1524 -389.1524 0.0090235859 -0.0069550413 -0.026641581 0.06066738 -389.1524 0 962400 -389.1524 -389.1524 0.004668876 -0.005071594 0.027972802 -0.0088945801 -389.1524 0 962500 -389.1524 -389.1524 0.0095287916 0.013949411 0.00030453276 0.014332431 -389.1524 0 962600 -389.1524 -389.1524 3.9366203e-06 -9.5271224e-06 1.6770259e-05 4.5667239e-06 -389.1524 0 962700 -389.1524 -389.1524 1.6301402e-07 8.2180086e-08 2.7667556e-07 1.3018641e-07 -389.1524 0 962800 -389.1524 -389.1524 -6.7362281e-09 -1.1609424e-08 -5.6340585e-09 -2.9652015e-09 -389.1524 0 962838 -389.1524 -389.1524 -3.2863262e-09 6.3078159e-10 -4.2722493e-09 -6.217511e-09 -389.1524 0 Loop time of 1.16545 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137065293 -389.15239578 -389.15239578 Force two-norm initial, final = 1.13203 1.0602e-11 Force max component initial, final = 0.997539 7.51264e-12 Final line search alpha, max atom move = 1 7.51264e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96729 | 0.96729 | 0.96729 | 0.0 | 83.00 Neigh | 0.061203 | 0.061203 | 0.061203 | 0.0 | 5.25 Comm | 0.034987 | 0.034987 | 0.034987 | 0.0 | 3.00 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.10 Other | | 0.1005 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 962838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962838 -389.24053 -389.24053 -408.84048 -241.35857 -209.29777 -775.86508 -389.24053 0 962900 -389.2515 -389.2515 -11.761918 -17.415388 -46.786991 28.916625 -389.2515 0 963000 -389.25223 -389.25223 0.18191353 0.22401624 0.55205694 -0.23033259 -389.25223 0 963100 -389.25224 -389.25224 0.77152891 0.83037983 1.0570779 0.42712899 -389.25224 0 963200 -389.25224 -389.25224 -0.086078078 -0.099857978 -0.17974794 0.021371688 -389.25224 0 963300 -389.25224 -389.25224 -0.01678127 -0.01279887 -0.012877423 -0.024667517 -389.25224 0 963400 -389.25224 -389.25224 0.0011813547 0.00073557307 0.0011273151 0.0016811759 -389.25224 0 963500 -389.25224 -389.25224 -0.00035772695 -0.00032543115 -0.00038034995 -0.00036739974 -389.25224 0 963600 -389.25224 -389.25224 1.7061857e-05 1.7524759e-05 1.743128e-05 1.6229533e-05 -389.25224 0 963700 -389.25224 -389.25224 -1.3547793e-08 -1.0996531e-08 -2.6914203e-08 -2.7326447e-09 -389.25224 0 963745 -389.25224 -389.25224 -6.9966457e-09 -1.9395015e-09 -8.8573256e-09 -1.019311e-08 -389.25224 0 Loop time of 1.07323 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 = -389.240533215 -389.252237294 -389.252237294 Force two-norm initial, final = 1.04365 1.79374e-11 Force max component initial, final = 0.936288 1.23034e-11 Final line search alpha, max atom move = 1 1.23034e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88154 | 0.88154 | 0.88154 | 0.0 | 82.14 Neigh | 0.065209 | 0.065209 | 0.065209 | 0.0 | 6.08 Comm | 0.032721 | 0.032721 | 0.032721 | 0.0 | 3.05 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.09 Other | | 0.09254 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 137 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 : 963745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963745 -389.34843 -389.34843 -346.81424 -178.09704 -178.33624 -684.00943 -389.34843 0 963800 -389.35571 -389.35571 91.537241 56.649761 90.763362 127.1986 -389.35571 0 963900 -389.35629 -389.35629 -0.54049724 2.1054901 -7.4108004 3.6838185 -389.35629 0 964000 -389.3563 -389.3563 -0.26375889 -0.75973344 0.43934478 -0.47088801 -389.3563 0 964100 -389.3563 -389.3563 -0.2925674 -0.16217832 -0.20342736 -0.51209653 -389.3563 0 964200 -389.3563 -389.3563 0.017595642 0.025049726 0.0031647231 0.024572477 -389.3563 0 964300 -389.3563 -389.3563 0.00031047421 -5.1946338e-05 0.0016885042 -0.00070513517 -389.3563 0 964400 -389.3563 -389.3563 2.7191882e-05 2.8086223e-05 3.1038711e-05 2.2450712e-05 -389.3563 0 964500 -389.3563 -389.3563 1.4952317e-07 4.5959083e-06 1.2344453e-06 -5.381784e-06 -389.3563 0 964560 -389.3563 -389.3563 -1.3277189e-08 -1.4160304e-08 -1.2860856e-08 -1.2810407e-08 -389.3563 0 Loop time of 0.952079 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348433933 -389.356297275 -389.356297275 Force two-norm initial, final = 0.906663 3.30374e-11 Force max component initial, final = 0.824729 1.70583e-11 Final line search alpha, max atom move = 1 1.70583e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77622 | 0.77622 | 0.77622 | 0.0 | 81.53 Neigh | 0.064643 | 0.064643 | 0.064643 | 0.0 | 6.79 Comm | 0.029348 | 0.029348 | 0.029348 | 0.0 | 3.08 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.08082 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 964560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964560 -389.44802 -389.44802 -283.2144 -135.69545 -141.12918 -572.81856 -389.44802 0 964600 -389.45229 -389.45229 -12.84773 -14.045073 -14.752873 -9.7452431 -389.45229 0 964700 -389.45282 -389.45282 -1.5512402 0.22483538 -0.95646335 -3.9220926 -389.45282 0 964800 -389.45282 -389.45282 -1.4760994 -0.34227138 -2.5127958 -1.5732309 -389.45282 0 964900 -389.45282 -389.45282 -1.5365973 -0.74125933 -2.9935047 -0.87502781 -389.45282 0 965000 -389.45283 -389.45283 0.10774089 0.12597599 0.094935528 0.10231116 -389.45283 0 965100 -389.45283 -389.45283 -0.010533384 -0.015769512 -0.0084856457 -0.0073449952 -389.45283 0 965200 -389.45283 -389.45283 -0.0066250085 0.024122639 -0.049747895 0.00575023 -389.45283 0 965300 -389.45283 -389.45283 -0.00024833579 -0.00066804923 0.0001677027 -0.00024466085 -389.45283 0 965400 -389.45283 -389.45283 6.6700615e-08 -7.7389399e-06 6.703059e-06 1.2359827e-06 -389.45283 0 965500 -389.45283 -389.45283 -2.830245e-08 -1.2349902e-08 -2.3307724e-07 1.6051979e-07 -389.45283 0 965543 -389.45283 -389.45283 3.5954803e-09 4.0346421e-09 2.7040268e-09 4.047772e-09 -389.45283 0 Loop time of 1.11668 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 = -389.448018571 -389.452828567 -389.452828567 Force two-norm initial, final = 0.751929 9.51458e-12 Force max component initial, final = 0.690223 4.87846e-12 Final line search alpha, max atom move = 1 4.87846e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92356 | 0.92356 | 0.92356 | 0.0 | 82.71 Neigh | 0.060948 | 0.060948 | 0.060948 | 0.0 | 5.46 Comm | 0.033876 | 0.033876 | 0.033876 | 0.0 | 3.03 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.10 Other | | 0.09697 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 965543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965543 -389.53073 -389.53073 -225.44043 -117.82242 -102.57344 -455.92542 -389.53073 0 965600 -389.53325 -389.53325 10.339563 18.123917 17.895517 -5.0007449 -389.53325 0 965700 -389.5334 -389.5334 2.6622611 3.0732512 -2.0421099 6.955642 -389.5334 0 965800 -389.53341 -389.53341 -0.19410195 -0.10871898 0.10618255 -0.5797694 -389.53341 0 965900 -389.53341 -389.53341 -0.021009352 -0.023631113 -0.013313004 -0.026083938 -389.53341 0 966000 -389.53341 -389.53341 0.0001010802 0.00011444901 0.00017031117 1.8480438e-05 -389.53341 0 966100 -389.53341 -389.53341 -8.4502555e-08 3.7168411e-08 -9.6421157e-08 -1.9425492e-07 -389.53341 0 966107 -389.53341 -389.53341 4.6870855e-08 -1.1040461e-07 3.5760906e-07 -1.0659189e-07 -389.53341 0 Loop time of 0.672634 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.530733949 -389.533407649 -389.533407649 Force two-norm initial, final = 0.597034 4.70033e-10 Force max component initial, final = 0.549117 4.30542e-10 Final line search alpha, max atom move = 1 4.30542e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52349 | 0.52349 | 0.52349 | 0.0 | 77.83 Neigh | 0.072647 | 0.072647 | 0.072647 | 0.0 | 10.80 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 3.23 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.05401 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 146 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 : 966107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966107 -389.59167 -389.59167 -166.94388 -106.1265 -64.42307 -330.28207 -389.59167 0 966200 -389.59292 -389.59292 -19.52165 -0.45885381 0.099738241 -58.205833 -389.59292 0 966300 -389.59293 -389.59293 1.1920356 1.3562395 0.31931079 1.9005564 -389.59293 0 966400 -389.59293 -389.59293 0.26301064 0.16715688 0.26391971 0.35795534 -389.59293 0 966500 -389.59293 -389.59293 -1.0509984 -1.2035996 -0.8619379 -1.0874579 -389.59293 0 966600 -389.59293 -389.59293 0.018012659 0.056996478 0.041122307 -0.044080809 -389.59293 0 966700 -389.59293 -389.59293 -0.024549903 -0.022309486 -0.0051003068 -0.046239915 -389.59293 0 966800 -389.59293 -389.59293 0.00055889063 0.0013393673 0.0020640276 -0.001726723 -389.59293 0 966900 -389.59293 -389.59293 -1.7304579e-06 0.00010840974 -0.00012546272 1.1861608e-05 -389.59293 0 967000 -389.59293 -389.59293 -4.9106402e-09 -3.0064095e-09 1.8012174e-08 -2.9737685e-08 -389.59293 0 967100 -389.59293 -389.59293 3.5981024e-09 1.5126822e-09 2.0653263e-09 7.2162988e-09 -389.59293 0 967103 -389.59293 -389.59293 -1.2995289e-09 -1.7057528e-09 -1.3290218e-09 -8.6381205e-10 -389.59293 0 Loop time of 1.14682 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 = -389.591672428 -389.592927917 -389.592927917 Force two-norm initial, final = 0.435753 3.79143e-12 Force max component initial, final = 0.397659 2.05315e-12 Final line search alpha, max atom move = 1 2.05315e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95704 | 0.95704 | 0.95704 | 0.0 | 83.45 Neigh | 0.053843 | 0.053843 | 0.053843 | 0.0 | 4.69 Comm | 0.033954 | 0.033954 | 0.033954 | 0.0 | 2.96 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.10 Other | | 0.1007 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 967103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967103 -389.62865 -389.62865 -102.89471 -80.336475 -28.139412 -200.20824 -389.62865 0 967200 -389.62907 -389.62907 -1.2009402 -1.2650549 -1.1578593 -1.1799065 -389.62907 0 967300 -389.62907 -389.62907 0.030794656 0.034292433 0.055553624 0.0025379123 -389.62907 0 967400 -389.62907 -389.62907 0.0077558191 0.007864963 0.0089172156 0.0064852787 -389.62907 0 967500 -389.62907 -389.62907 0.000110557 0.00012809726 0.00011283135 9.0742396e-05 -389.62907 0 967600 -389.62907 -389.62907 2.7797315e-08 4.3728733e-08 -2.6383187e-08 6.6046397e-08 -389.62907 0 967700 -389.62907 -389.62907 7.1734978e-10 4.2317369e-10 5.4308445e-10 1.1857912e-09 -389.62907 0 967720 -389.62907 -389.62907 2.4053498e-09 2.3645347e-09 3.9287132e-09 9.2280162e-10 -389.62907 0 Loop time of 0.666208 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628645653 -389.629068139 -389.629068139 Force two-norm initial, final = 0.267833 5.75512e-12 Force max component initial, final = 0.240995 4.72813e-12 Final line search alpha, max atom move = 1 4.72813e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57411 | 0.57411 | 0.57411 | 0.0 | 86.18 Neigh | 0.01371 | 0.01371 | 0.01371 | 0.0 | 2.06 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 2.83 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.05876 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 967720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967720 -389.64202 -389.64202 -38.692728 -45.556995 4.0792117 -74.600402 -389.64202 0 967800 -389.64207 -389.64207 -0.14962283 -0.010342545 0.33351625 -0.7720422 -389.64207 0 967900 -389.64207 -389.64207 0.2391611 0.32552278 -0.16202133 0.55398183 -389.64207 0 968000 -389.64207 -389.64207 0.24166894 0.28461711 -0.01361516 0.45400486 -389.64207 0 968100 -389.64207 -389.64207 0.0084487421 0.016860801 0.008268198 0.0002172272 -389.64207 0 968200 -389.64207 -389.64207 -0.0018333408 0.0051670635 -0.0035170338 -0.0071500522 -389.64207 0 968300 -389.64207 -389.64207 -0.00036615115 -0.00039377704 -0.00035753007 -0.00034714634 -389.64207 0 968400 -389.64207 -389.64207 -1.2882715e-07 4.7701714e-07 -6.4611651e-07 -2.1738208e-07 -389.64207 0 968442 -389.64207 -389.64207 -5.4510128e-08 -5.8087032e-08 -4.3170379e-08 -6.2272971e-08 -389.64207 0 Loop time of 0.808676 on 1 procs for 722 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 = -389.642016816 -389.642071398 -389.642071398 Force two-norm initial, final = 0.107116 1.20783e-10 Force max component initial, final = 0.0897861 7.49511e-11 Final line search alpha, max atom move = 1 7.49511e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70545 | 0.70545 | 0.70545 | 0.0 | 87.24 Neigh | 0.0048821 | 0.0048821 | 0.0048821 | 0.0 | 0.60 Comm | 0.023273 | 0.023273 | 0.023273 | 0.0 | 2.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.07411 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968442 -389.63437 -389.63437 21.091394 -8.1775389 30.597556 40.854164 -389.63437 0 968500 -389.63439 -389.63439 1.0409856 1.0921574 1.0196637 1.0111358 -389.63439 0 968600 -389.63439 -389.63439 -0.017527614 -0.0040956863 -0.0089403891 -0.039546768 -389.63439 0 968700 -389.63439 -389.63439 0.0047048107 0.0031004656 0.0036343635 0.007379603 -389.63439 0 968800 -389.63439 -389.63439 -0.022556811 -0.018684747 -0.017826234 -0.031159452 -389.63439 0 968900 -389.63439 -389.63439 2.1141181e-05 2.1939005e-05 2.1623659e-05 1.9860879e-05 -389.63439 0 968903 -389.63439 -389.63439 6.9969827e-07 -2.1685184e-05 2.9332224e-05 -5.5479455e-06 -389.63439 0 Loop time of 0.500412 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.634374018 -389.634392167 -389.634392167 Force two-norm initial, final = 0.0632922 4.55999e-08 Force max component initial, final = 0.049168 3.53015e-08 Final line search alpha, max atom move = 1 3.53015e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43576 | 0.43576 | 0.43576 | 0.0 | 87.08 Neigh | 0.004509 | 0.004509 | 0.004509 | 0.0 | 0.90 Comm | 0.014102 | 0.014102 | 0.014102 | 0.0 | 2.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.10 Other | | 0.04542 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 968903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968903 -389.60996 -389.60996 73.531232 27.696407 50.318794 142.5785 -389.60996 0 969000 -389.61015 -389.61015 0.029402676 -5.5525407 6.1343846 -0.49363588 -389.61015 0 969100 -389.61015 -389.61015 -0.47361457 0.045778815 -0.94302654 -0.52359598 -389.61015 0 969200 -389.61015 -389.61015 -0.18162272 -0.069029162 -0.32019774 -0.15564125 -389.61015 0 969300 -389.61015 -389.61015 -0.0027297961 0.0053800402 -0.0056957171 -0.0078737114 -389.61015 0 969400 -389.61015 -389.61015 -0.0028740531 -0.0040522208 -0.0016078399 -0.0029620984 -389.61015 0 969500 -389.61015 -389.61015 4.8707381e-06 -7.9944002e-05 1.2281752e-06 9.3328041e-05 -389.61015 0 969571 -389.61015 -389.61015 -8.3147669e-08 1.2013896e-07 -8.0795282e-07 4.3837085e-07 -389.61015 0 Loop time of 0.716101 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.60995922 -389.610153061 -389.610153061 Force two-norm initial, final = 0.188584 4.19502e-09 Force max component initial, final = 0.171598 9.72507e-10 Final line search alpha, max atom move = 1 9.72507e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61251 | 0.61251 | 0.61251 | 0.0 | 85.53 Neigh | 0.018309 | 0.018309 | 0.018309 | 0.0 | 2.56 Comm | 0.020486 | 0.020486 | 0.020486 | 0.0 | 2.86 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.10 Other | | 0.06394 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 969571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969571 -389.57403 -389.57403 116.33859 58.856709 62.51744 227.64162 -389.57403 0 969600 -389.57444 -389.57444 -5.9230856 -29.565007 25.495583 -13.699832 -389.57444 0 969700 -389.57451 -389.57451 0.15891658 -0.25344976 0.69103283 0.03916668 -389.57451 0 969800 -389.57451 -389.57451 -0.11788009 -0.80378824 0.5436077 -0.093459726 -389.57451 0 969900 -389.57451 -389.57451 -0.21646284 0.025488795 -0.73365847 0.058781151 -389.57451 0 970000 -389.57451 -389.57451 0.19312637 0.17846054 0.19915455 0.20176403 -389.57451 0 970075 -389.57451 -389.57451 0.00034920893 -0.018656172 -0.0055451531 0.025248952 -389.57451 0 Loop time of 0.547189 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574033643 -389.574512254 -389.574512254 Force two-norm initial, final = 0.29795 7.36445e-05 Force max component initial, final = 0.274001 3.03886e-05 Final line search alpha, max atom move = 1 3.03886e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46468 | 0.46468 | 0.46468 | 0.0 | 84.92 Neigh | 0.018092 | 0.018092 | 0.018092 | 0.0 | 3.31 Comm | 0.016055 | 0.016055 | 0.016055 | 0.0 | 2.93 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.10 Other | | 0.04772 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 970075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970075 -389.53221 -389.53221 147.13449 81.888576 66.691633 292.82328 -389.53221 0 970100 -389.53288 -389.53288 8.6026125 32.731722 -30.576832 23.652947 -389.53288 0 970200 -389.53298 -389.53298 -2.2654498 -3.3984636 -0.58802664 -2.8098591 -389.53298 0 970300 -389.53298 -389.53298 -0.049624537 -0.40632812 -0.37799228 0.63544679 -389.53298 0 970400 -389.53298 -389.53298 -0.022156085 0.45478388 -0.73292697 0.21167484 -389.53298 0 970500 -389.53298 -389.53298 0.026863384 0.094138473 0.0012838314 -0.014832152 -389.53298 0 970600 -389.53298 -389.53298 0.0061219904 0.0035734646 0.0081368095 0.0066556972 -389.53298 0 970700 -389.53298 -389.53298 3.4895265e-06 -2.1823584e-06 -2.1939658e-05 3.4590596e-05 -389.53298 0 970800 -389.53298 -389.53298 -4.9574372e-07 -7.6497278e-07 -2.8205594e-07 -4.4020244e-07 -389.53298 0 970900 -389.53298 -389.53298 -9.0655777e-09 -1.5432025e-08 -8.8763732e-09 -2.8883346e-09 -389.53298 0 970978 -389.53298 -389.53298 2.2550063e-09 7.8570203e-09 -1.3476793e-09 2.5567796e-10 -389.53298 0 Loop time of 0.97186 on 1 procs for 903 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 = -389.532207667 -389.532983767 -389.532983767 Force two-norm initial, final = 0.380552 9.97386e-12 Force max component initial, final = 0.352512 9.46051e-12 Final line search alpha, max atom move = 1 9.46051e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8302 | 0.8302 | 0.8302 | 0.0 | 85.42 Neigh | 0.025527 | 0.025527 | 0.025527 | 0.0 | 2.63 Comm | 0.028412 | 0.028412 | 0.028412 | 0.0 | 2.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.08658 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 970978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970978 -389.48975 -389.48975 163.37266 93.020177 62.906154 334.19165 -389.48975 0 971000 -389.49051 -389.49051 -42.995684 -50.696423 -37.656497 -40.634133 -389.49051 0 971100 -389.49074 -389.49074 0.19481476 -0.23380702 1.1854506 -0.36719929 -389.49074 0 971200 -389.49074 -389.49074 -0.036259632 -0.12055813 0.061353887 -0.049574656 -389.49074 0 971300 -389.49074 -389.49074 -0.01188328 0.014833542 -0.13800667 0.087523289 -389.49074 0 971400 -389.49074 -389.49074 -3.7459333e-05 0.00016282334 -0.00052925105 0.00025404971 -389.49074 0 971500 -389.49074 -389.49074 -3.0305806e-05 -5.4290311e-05 -1.0601579e-05 -2.6025529e-05 -389.49074 0 971600 -389.49074 -389.49074 -2.4986527e-08 -2.1423292e-07 -2.5848759e-06 2.7241493e-06 -389.49074 0 971700 -389.49074 -389.49074 -1.0622434e-08 -2.3466832e-08 2.1212893e-09 -1.0521758e-08 -389.49074 0 971799 -389.49074 -389.49074 1.1859268e-09 7.8407509e-10 1.9460889e-09 8.2761629e-10 -389.49074 0 Loop time of 0.92221 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489753127 -389.490740925 -389.490740925 Force two-norm initial, final = 0.430295 5.47872e-12 Force max component initial, final = 0.402397 2.3442e-12 Final line search alpha, max atom move = 1 2.3442e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77329 | 0.77329 | 0.77329 | 0.0 | 83.85 Neigh | 0.040347 | 0.040347 | 0.040347 | 0.0 | 4.38 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 2.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.09 Other | | 0.08024 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 971799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971799 -389.45098 -389.45098 164.73045 90.645401 53.765305 349.78065 -389.45098 0 971800 -389.45103 -389.45103 -80.75299 -124.41692 -149.72066 31.878604 -389.45103 0 971900 -389.45202 -389.45202 3.1845954 8.169202 -1.9527955 3.3373796 -389.45202 0 972000 -389.45203 -389.45203 -0.20316574 -0.3321502 0.28537565 -0.56272267 -389.45203 0 972100 -389.45203 -389.45203 0.10030207 0.033090473 0.075439875 0.19237586 -389.45203 0 972200 -389.45203 -389.45203 -0.00097736673 -0.00079548207 -0.0016405217 -0.00049609642 -389.45203 0 972300 -389.45203 -389.45203 -0.00057335545 -0.00058072004 -0.00050237242 -0.00063697389 -389.45203 0 972400 -389.45203 -389.45203 -1.6608001e-07 -7.0513695e-07 -1.0421539e-06 1.2490508e-06 -389.45203 0 972500 -389.45203 -389.45203 -1.2930313e-08 -7.7084235e-09 -1.529175e-08 -1.5790765e-08 -389.45203 0 972600 -389.45203 -389.45203 4.5605496e-09 5.7710966e-09 1.7148767e-09 6.1956757e-09 -389.45203 0 972655 -389.45203 -389.45203 -6.0823446e-10 -1.3384592e-09 2.8406105e-10 -7.7030524e-10 -389.45203 0 Loop time of 0.968013 on 1 procs for 856 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 = -389.450981173 -389.452026344 -389.452026344 Force two-norm initial, final = 0.445119 2.86038e-12 Force max component initial, final = 0.42127 1.61238e-12 Final line search alpha, max atom move = 1 1.61238e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82804 | 0.82804 | 0.82804 | 0.0 | 85.54 Neigh | 0.024258 | 0.024258 | 0.024258 | 0.0 | 2.51 Comm | 0.027757 | 0.027757 | 0.027757 | 0.0 | 2.87 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.10 Other | | 0.08684 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 972655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972655 -389.41891 -389.41891 154.48014 77.018688 43.747717 342.67403 -389.41891 0 972700 -389.41974 -389.41974 -4.9729358 -2.5781971 -8.8160445 -3.5245659 -389.41974 0 972800 -389.41986 -389.41986 -0.31659566 -0.62532657 -1.5887088 1.2642484 -389.41986 0 972900 -389.41986 -389.41986 -0.13071725 -0.45750943 -0.011622293 0.076979988 -389.41986 0 973000 -389.41986 -389.41986 -0.060067812 -0.048225773 -0.11151662 -0.020461043 -389.41986 0 973100 -389.41986 -389.41986 -0.070533056 -0.046838663 -0.11724359 -0.04751691 -389.41986 0 973200 -389.41986 -389.41986 -0.11095596 -0.092649594 -0.25370831 0.013490028 -389.41986 0 973300 -389.41986 -389.41986 -0.12307619 -0.080243882 -0.13249898 -0.1564857 -389.41986 0 973400 -389.41986 -389.41986 0.016582836 0.018376429 0.017479991 0.013892087 -389.41986 0 973500 -389.41986 -389.41986 0.00026683351 -0.0020326621 0.0012167141 0.0016164485 -389.41986 0 973600 -389.41986 -389.41986 4.0990456e-06 4.7797404e-06 4.0829094e-06 3.434487e-06 -389.41986 0 973668 -389.41986 -389.41986 -1.9634228e-07 -2.3452133e-07 -1.8033721e-07 -1.7416829e-07 -389.41986 0 Loop time of 1.12614 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418913769 -389.419859201 -389.419859201 Force two-norm initial, final = 0.430434 4.68127e-10 Force max component initial, final = 0.412816 2.82589e-10 Final line search alpha, max atom move = 1 2.82589e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97284 | 0.97284 | 0.97284 | 0.0 | 86.39 Neigh | 0.018807 | 0.018807 | 0.018807 | 0.0 | 1.67 Comm | 0.031943 | 0.031943 | 0.031943 | 0.0 | 2.84 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.10 Other | | 0.1011 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 973668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973668 -389.39533 -389.39533 136.95899 56.458534 36.335904 318.08254 -389.39533 0 973700 -389.39597 -389.39597 -4.9346897 1.5688276 -10.835496 -5.5374006 -389.39597 0 973800 -389.39607 -389.39607 0.87336223 -0.72396949 1.3689997 1.9750564 -389.39607 0 973900 -389.39607 -389.39607 -0.42153333 -0.36018237 -0.39241518 -0.51200242 -389.39607 0 974000 -389.39607 -389.39607 -0.064846356 -0.092137503 -0.055895237 -0.046506327 -389.39607 0 974100 -389.39607 -389.39607 0.0010572689 0.043771743 0.03716451 -0.077764446 -389.39607 0 974200 -389.39607 -389.39607 0.0010177627 0.0011038647 0.0004376744 0.0015117491 -389.39607 0 974241 -389.39607 -389.39607 9.7289119e-05 -0.00072891452 0.00075339796 0.00026738391 -389.39607 0 Loop time of 0.662566 on 1 procs for 573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395329265 -389.396071121 -389.396071121 Force two-norm initial, final = 0.394523 1.69141e-06 Force max component initial, final = 0.383286 9.08192e-07 Final line search alpha, max atom move = 1 9.08192e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55527 | 0.55527 | 0.55527 | 0.0 | 83.81 Neigh | 0.028409 | 0.028409 | 0.028409 | 0.0 | 4.29 Comm | 0.019409 | 0.019409 | 0.019409 | 0.0 | 2.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.09 Other | | 0.05875 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 974241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974241 -389.38094 -389.38094 113.78993 30.661482 31.674404 279.0339 -389.38094 0 974300 -389.3814 -389.3814 2.3155479 5.3284447 -3.1326772 4.7508761 -389.3814 0 974400 -389.38144 -389.38144 -3.1712986 -3.3553009 -5.4704335 -0.68816153 -389.38144 0 974500 -389.38144 -389.38144 -0.6122219 -0.20481978 -1.0612244 -0.5706215 -389.38144 0 974600 -389.38144 -389.38144 -0.32903666 -0.3118143 -0.32770767 -0.34758803 -389.38144 0 974700 -389.38144 -389.38144 -0.091251295 -0.056261541 -0.13841341 -0.079078938 -389.38144 0 974800 -389.38144 -389.38144 -0.0067570448 -0.013849214 -0.0025726125 -0.0038493077 -389.38144 0 974900 -389.38144 -389.38144 -0.012681703 -0.0031144464 -0.036009929 0.0010792674 -389.38144 0 975000 -389.38144 -389.38144 -1.5846183e-07 1.1848977e-06 7.761066e-07 -2.4363898e-06 -389.38144 0 975016 -389.38144 -389.38144 0.00018193855 -0.00011615095 0.00065982965 2.1369513e-06 -389.38144 0 Loop time of 0.838322 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 = -389.380940863 -389.38144288 -389.38144288 Force two-norm initial, final = 0.342196 8.10586e-07 Force max component initial, final = 0.336309 7.9552e-07 Final line search alpha, max atom move = 1 7.9552e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70304 | 0.70304 | 0.70304 | 0.0 | 83.86 Neigh | 0.035957 | 0.035957 | 0.035957 | 0.0 | 4.29 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 2.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.09 Other | | 0.07337 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 73 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 : 975016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975016 -389.37558 -389.37558 86.680214 1.8120482 28.772997 229.4556 -389.37558 0 975100 -389.37587 -389.37587 -6.6603519 -8.3299182 -14.904855 3.2537179 -389.37587 0 975200 -389.37588 -389.37588 0.10528223 -0.030777708 0.19677989 0.14984452 -389.37588 0 975300 -389.37588 -389.37588 0.106205 0.069792143 0.19448214 0.054340717 -389.37588 0 975361 -389.37588 -389.37588 -0.0016073006 -0.0015875904 -0.0019465598 -0.0012877515 -389.37588 0 Loop time of 0.397819 on 1 procs for 345 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 = -389.375581355 -389.375878468 -389.375878468 Force two-norm initial, final = 0.280019 3.5554e-06 Force max component initial, final = 0.276607 2.34708e-06 Final line search alpha, max atom move = 1 2.34708e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32302 | 0.32302 | 0.32302 | 0.0 | 81.20 Neigh | 0.028314 | 0.028314 | 0.028314 | 0.0 | 7.12 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 3.07 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.09 Other | | 0.03383 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 975361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975361 -389.37841 -389.37841 57.930403 -27.222236 26.497013 174.51643 -389.37841 0 975400 -389.37856 -389.37856 -5.2891484 -16.430916 1.4118573 -0.84838631 -389.37856 0 975500 -389.37858 -389.37858 0.23792862 0.38684228 -0.048809365 0.37575295 -389.37858 0 975600 -389.37858 -389.37858 0.43933481 1.3693808 -0.18265309 0.13127669 -389.37858 0 975700 -389.37858 -389.37858 0.49709215 0.0047308158 0.69452082 0.79202481 -389.37858 0 975800 -389.37858 -389.37858 -0.0011098 -0.020600578 0.011634691 0.0056364864 -389.37858 0 975856 -389.37858 -389.37858 0.067091611 0.09661872 0.039098802 0.065557313 -389.37858 0 Loop time of 0.562533 on 1 procs for 495 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 = -389.378405991 -389.378577819 -389.378577819 Force two-norm initial, final = 0.217163 0.00014864 Force max component initial, final = 0.210408 0.000116512 Final line search alpha, max atom move = 1 0.000116512 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47529 | 0.47529 | 0.47529 | 0.0 | 84.49 Neigh | 0.019124 | 0.019124 | 0.019124 | 0.0 | 3.40 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 2.91 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.05108 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 975856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975856 -389.388 -389.388 29.970532 -53.238492 23.868277 119.28181 -389.388 0 975900 -389.38812 -389.38812 12.040231 13.501681 13.100532 9.5184793 -389.38812 0 976000 -389.38813 -389.38813 0.39325961 0.40519906 0.3685767 0.40600306 -389.38813 0 976100 -389.38813 -389.38813 -0.093399252 -0.29933638 0.099345928 -0.080207304 -389.38813 0 976200 -389.38813 -389.38813 -0.0037490349 -0.010886762 -0.044911264 0.044550921 -389.38813 0 976300 -389.38813 -389.38813 0.004115183 0.0053785564 0.0021240873 0.0048429054 -389.38813 0 976400 -389.38813 -389.38813 -4.8826302e-06 -5.0798935e-06 -4.7210181e-06 -4.8469789e-06 -389.38813 0 976500 -389.38813 -389.38813 -1.4931298e-09 -7.9406772e-09 -6.2308868e-09 9.6921747e-09 -389.38813 0 976578 -389.38813 -389.38813 1.9193666e-10 2.2974286e-09 -7.3272461e-10 -9.8889403e-10 -389.38813 0 Loop time of 0.783253 on 1 procs for 722 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 = -389.38800261 -389.388128826 -389.388128826 Force two-norm initial, final = 0.163947 4.21875e-12 Force max component initial, final = 0.143827 2.77065e-12 Final line search alpha, max atom move = 1 2.77065e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67045 | 0.67045 | 0.67045 | 0.0 | 85.60 Neigh | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.15 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 2.96 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.10 Other | | 0.07189 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 976578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976578 -389.40237 -389.40237 5.7930222 -72.54146 21.634047 68.28648 -389.40237 0 976600 -389.40249 -389.40249 -0.26911124 -0.97383579 -1.2261081 1.3926102 -389.40249 0 976700 -389.4025 -389.4025 -0.025116229 0.24523729 -0.23132729 -0.089258681 -389.4025 0 976800 -389.4025 -389.4025 0.00023440333 0.00021240473 0.00026583558 0.00022496967 -389.4025 0 976900 -389.4025 -389.4025 3.740543e-09 -9.6728771e-07 -1.8506891e-07 1.1635782e-06 -389.4025 0 977000 -389.4025 -389.4025 3.1919746e-09 -1.7448168e-08 4.7473245e-08 -2.0449154e-08 -389.4025 0 977050 -389.4025 -389.4025 2.7315305e-08 3.4424995e-08 1.9420679e-08 2.8100241e-08 -389.4025 0 Loop time of 0.497854 on 1 procs for 472 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 = -389.402371375 -389.40249714 -389.40249714 Force two-norm initial, final = 0.129553 5.90865e-11 Force max component initial, final = 0.0874729 4.15165e-11 Final line search alpha, max atom move = 1 4.15165e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43256 | 0.43256 | 0.43256 | 0.0 | 86.88 Neigh | 0.0051243 | 0.0051243 | 0.0051243 | 0.0 | 1.03 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 2.85 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.11 Other | | 0.0453 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977050 -389.41884 -389.41884 -11.973504 -82.699611 21.163352 25.615746 -389.41884 0 977100 -389.41896 -389.41896 0.075254486 0.16215604 -0.0287439 0.09235132 -389.41896 0 977200 -389.41896 -389.41896 0.0060239823 0.0014760275 0.0070826247 0.0095132947 -389.41896 0 977235 -389.41896 -389.41896 -3.9998054e-05 -0.00025011571 -1.0438161e-06 0.00013116537 -389.41896 0 Loop time of 0.206868 on 1 procs for 185 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 = -389.418836043 -389.418962407 -389.418962407 Force two-norm initial, final = 0.115232 2.00906e-06 Force max component initial, final = 0.0997224 5.46386e-07 Final line search alpha, max atom move = 1 5.46386e-07 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17714 | 0.17714 | 0.17714 | 0.0 | 85.63 Neigh | 0.0045118 | 0.0045118 | 0.0045118 | 0.0 | 2.18 Comm | 0.0059869 | 0.0059869 | 0.0059869 | 0.0 | 2.89 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.10 Other | | 0.01897 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977235 -389.43404 -389.43404 -20.495601 -81.671367 24.204276 -4.0197138 -389.43404 0 977300 -389.43414 -389.43414 0.52856922 0.90842004 0.33278496 0.34450267 -389.43414 0 977400 -389.43414 -389.43414 0.12110319 0.11697206 0.11074216 0.13559535 -389.43414 0 977500 -389.43414 -389.43414 0.061598092 0.079558861 0.055514297 0.049721117 -389.43414 0 977600 -389.43414 -389.43414 0.011559743 0.027188255 0.05163841 -0.044147435 -389.43414 0 977700 -389.43414 -389.43414 0.00010431351 -0.0002617278 -0.00021112898 0.00078579732 -389.43414 0 977800 -389.43414 -389.43414 -2.8346141e-05 -2.3383133e-05 -3.3687103e-05 -2.7968186e-05 -389.43414 0 977900 -389.43414 -389.43414 -1.0153788e-07 -1.7456159e-07 -9.1493837e-08 -3.855821e-08 -389.43414 0 977960 -389.43414 -389.43414 -2.0473136e-09 -5.8902808e-09 4.541651e-09 -4.793311e-09 -389.43414 0 Loop time of 0.805279 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434037059 -389.434135966 -389.434135966 Force two-norm initial, final = 0.108845 1.28984e-11 Force max component initial, final = 0.0984803 7.10317e-12 Final line search alpha, max atom move = 1 7.10317e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70476 | 0.70476 | 0.70476 | 0.0 | 87.52 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 2.84 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.07587 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977960 -389.44415 -389.44415 -17.254309 -67.93702 31.262139 -15.088046 -389.44415 0 978000 -389.4442 -389.4442 0.60399584 0.64967564 0.63531423 0.52699764 -389.4442 0 978100 -389.4442 -389.4442 0.0098647587 0.17163297 -0.097267039 -0.044771653 -389.4442 0 978200 -389.4442 -389.4442 0.00053545252 0.00050707877 0.00046641744 0.00063286136 -389.4442 0 978300 -389.4442 -389.4442 1.9813637e-06 1.6934713e-06 1.6044948e-06 2.6461249e-06 -389.4442 0 978400 -389.4442 -389.4442 -9.2138786e-10 -1.0065433e-07 9.8302482e-08 -4.1231894e-10 -389.4442 0 978489 -389.4442 -389.4442 2.3737217e-09 9.8478422e-09 -7.873526e-10 -1.9393246e-09 -389.4442 0 Loop time of 0.54839 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444150815 -389.444195324 -389.444195324 Force two-norm initial, final = 0.0946996 1.3749e-11 Force max component initial, final = 0.0819165 1.1875e-11 Final line search alpha, max atom move = 1 1.1875e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48046 | 0.48046 | 0.48046 | 0.0 | 87.61 Neigh | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.22 Comm | 0.01546 | 0.01546 | 0.01546 | 0.0 | 2.82 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.10 Other | | 0.05063 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 978489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978489 -389.44527 -389.44527 -3.0477716 -45.057686 42.544773 -6.6304012 -389.44527 0 978500 -389.44528 -389.44528 -0.62096395 -0.63569494 -0.69291873 -0.53427817 -389.44528 0 978600 -389.44528 -389.44528 0.033450239 0.14640383 0.046826664 -0.092879776 -389.44528 0 978700 -389.44528 -389.44528 0.028144078 0.018638437 0.028784089 0.037009707 -389.44528 0 978800 -389.44528 -389.44528 0.0043229863 -0.015634619 0.010295721 0.018307857 -389.44528 0 978900 -389.44528 -389.44528 0.00036469578 0.00038660949 0.00038018804 0.00032728982 -389.44528 0 979000 -389.44528 -389.44528 1.4394296e-07 1.2157772e-07 1.538949e-07 1.5635626e-07 -389.44528 0 979032 -389.44528 -389.44528 4.9875521e-09 3.670167e-08 -2.5041432e-08 3.3024189e-09 -389.44528 0 Loop time of 0.588558 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445272911 -389.445277326 -389.445277326 Force two-norm initial, final = 0.0751771 6.88728e-11 Force max component initial, final = 0.0543277 4.42554e-11 Final line search alpha, max atom move = 1 4.42554e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51486 | 0.51486 | 0.51486 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016819 | 0.016819 | 0.016819 | 0.0 | 2.86 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.11 Other | | 0.05613 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979032 -389.43389 -389.43389 20.275691 -18.391135 58.128621 21.089586 -389.43389 0 979100 -389.43395 -389.43395 0.25946856 -0.99265191 1.2218413 0.54921629 -389.43395 0 979200 -389.43395 -389.43395 -0.12237362 0.011091669 -0.21203656 -0.16617597 -389.43395 0 979300 -389.43395 -389.43395 0.055854962 0.011087655 -0.0057095671 0.1621868 -389.43395 0 979400 -389.43395 -389.43395 -0.014150881 -0.014322688 -0.017682475 -0.010447479 -389.43395 0 979500 -389.43395 -389.43395 -0.0015645592 9.6891396e-05 0.00058304824 -0.0053736173 -389.43395 0 979600 -389.43395 -389.43395 -2.8347767e-07 8.4418479e-07 -1.1269369e-06 -5.6768086e-07 -389.43395 0 979700 -389.43395 -389.43395 3.9093838e-08 2.5966896e-07 -1.7559034e-07 3.3202891e-08 -389.43395 0 979772 -389.43395 -389.43395 9.6634564e-08 1.6845624e-07 4.0343523e-08 8.1103928e-08 -389.43395 0 Loop time of 0.764937 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433893713 -389.433946786 -389.433946786 Force two-norm initial, final = 0.0816498 2.31306e-10 Force max component initial, final = 0.0700874 2.03131e-10 Final line search alpha, max atom move = 1 2.03131e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66914 | 0.66914 | 0.66914 | 0.0 | 87.48 Neigh | 0.0028594 | 0.0028594 | 0.0028594 | 0.0 | 0.37 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 2.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.10 Other | | 0.0701 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979772 -389.40744 -389.40744 50.0931 5.5723909 77.663273 67.043635 -389.40744 0 979800 -389.40772 -389.40772 3.6319922 4.8769178 6.035211 -0.016152305 -389.40772 0 979900 -389.40773 -389.40773 -0.7252801 -0.68339662 -0.67919986 -0.81324383 -389.40773 0 980000 -389.40773 -389.40773 0.30361667 0.74479008 0.41535829 -0.24929835 -389.40773 0 980100 -389.40773 -389.40773 -0.090881905 0.067677485 0.028000208 -0.36832341 -389.40773 0 980200 -389.40773 -389.40773 -0.0098362108 -0.0046741208 -0.015720564 -0.0091139471 -389.40773 0 980300 -389.40773 -389.40773 3.6731799e-08 -3.5176959e-07 8.6273912e-07 -4.0077414e-07 -389.40773 0 980400 -389.40773 -389.40773 1.5962712e-08 3.1264555e-08 4.650304e-08 -2.9879457e-08 -389.40773 0 980500 -389.40773 -389.40773 4.9807312e-09 -1.1512196e-08 -1.4313928e-08 4.0768317e-08 -389.40773 0 980600 -389.40773 -389.40773 8.7236308e-10 -3.9432524e-09 2.1593743e-09 4.4009673e-09 -389.40773 0 980636 -389.40773 -389.40773 -3.0723234e-10 -1.6557698e-09 -5.2120657e-09 5.9461385e-09 -389.40773 0 Loop time of 0.922512 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407438619 -389.407728878 -389.407728878 Force two-norm initial, final = 0.136442 1.04092e-11 Force max component initial, final = 0.0936441 7.16991e-12 Final line search alpha, max atom move = 1 7.16991e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7988 | 0.7988 | 0.7988 | 0.0 | 86.59 Neigh | 0.010594 | 0.010594 | 0.010594 | 0.0 | 1.15 Comm | 0.026831 | 0.026831 | 0.026831 | 0.0 | 2.91 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.10 Other | | 0.0852 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980636 -389.3648 -389.3648 83.408267 20.231004 100.19624 129.79756 -389.3648 0 980700 -389.36563 -389.36563 0.31257573 1.7347799 -11.755597 10.958545 -389.36563 0 980800 -389.36564 -389.36564 -0.34010283 0.28285264 -1.0131424 -0.29001871 -389.36564 0 980900 -389.36564 -389.36564 -0.0014831305 -0.0044753255 0.0016934264 -0.0016674922 -389.36564 0 981000 -389.36564 -389.36564 -7.2335483e-05 1.7873084e-06 -7.5089109e-06 -0.00021128485 -389.36564 0 981100 -389.36564 -389.36564 2.6970988e-08 -1.5677286e-08 2.5069864e-07 -1.5410839e-07 -389.36564 0 981179 -389.36564 -389.36564 2.5453036e-09 4.0556388e-09 2.0138188e-09 1.5664532e-09 -389.36564 0 Loop time of 0.590231 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 = -389.364803457 -389.365637325 -389.365637325 Force two-norm initial, final = 0.220015 1.84015e-11 Force max component initial, final = 0.15652 4.89186e-12 Final line search alpha, max atom move = 1 4.89186e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50458 | 0.50458 | 0.50458 | 0.0 | 85.49 Neigh | 0.01318 | 0.01318 | 0.01318 | 0.0 | 2.23 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 2.98 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.0542 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 981179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981179 -389.30685 -389.30685 123.67401 35.083305 124.67605 211.26268 -389.30685 0 981200 -389.30852 -389.30852 19.78201 23.722794 17.694261 17.928975 -389.30852 0 981300 -389.30868 -389.30868 -1.9673737 0.74443776 -1.7917675 -4.8547914 -389.30868 0 981400 -389.30868 -389.30868 -0.59644431 -1.0480164 -1.5571345 0.81581801 -389.30868 0 981500 -389.30868 -389.30868 -0.89499308 0.87843463 -2.1501929 -1.413221 -389.30868 0 981600 -389.30868 -389.30868 -0.025808856 -0.02683206 -0.02284991 -0.027744598 -389.30868 0 981671 -389.30868 -389.30868 6.7434066e-05 0.00069654244 4.0302327e-06 -0.00049827048 -389.30868 0 Loop time of 0.56682 on 1 procs for 492 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306847279 -389.308683286 -389.308683286 Force two-norm initial, final = 0.326773 2.81404e-06 Force max component initial, final = 0.254797 8.40413e-07 Final line search alpha, max atom move = 1 8.40413e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46301 | 0.46301 | 0.46301 | 0.0 | 81.69 Neigh | 0.034392 | 0.034392 | 0.034392 | 0.0 | 6.07 Comm | 0.017965 | 0.017965 | 0.017965 | 0.0 | 3.17 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.05075 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981671 -389.23703 -389.23703 176.55455 69.757681 149.7008 310.20516 -389.23703 0 981700 -389.24031 -389.24031 -5.4140218 -6.6102972 -5.6840847 -3.9476837 -389.24031 0 981800 -389.2405 -389.2405 7.1547065 7.7634506 2.4097875 11.290881 -389.2405 0 981900 -389.2405 -389.2405 -0.32685833 -0.22966506 -0.59756393 -0.153346 -389.2405 0 982000 -389.2405 -389.2405 -0.23775401 -0.13020401 -0.11666666 -0.46639137 -389.2405 0 982100 -389.2405 -389.2405 -0.048346588 -0.0054096386 -0.0064835333 -0.13314659 -389.2405 0 982200 -389.2405 -389.2405 0.070935362 0.085572246 0.073279778 0.053954062 -389.2405 0 982300 -389.2405 -389.2405 9.1826351e-05 -0.0087547771 -0.0072394333 0.016269689 -389.2405 0 982400 -389.2405 -389.2405 -0.0025296597 0.0038727629 -0.0090431135 -0.0024186283 -389.2405 0 982500 -389.2405 -389.2405 2.1284202e-06 -2.8146635e-06 6.2392819e-06 2.9606421e-06 -389.2405 0 982600 -389.2405 -389.2405 4.754357e-08 1.3548852e-07 2.7051835e-08 -1.9909648e-08 -389.2405 0 982640 -389.2405 -389.2405 2.7499828e-09 2.8867801e-09 -1.3910226e-09 6.7541909e-09 -389.2405 0 Loop time of 1.04471 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237028501 -389.240499996 -389.240499996 Force two-norm initial, final = 0.457459 1.05958e-11 Force max component initial, final = 0.374221 8.14804e-12 Final line search alpha, max atom move = 1 8.14804e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89887 | 0.89887 | 0.89887 | 0.0 | 86.04 Neigh | 0.018739 | 0.018739 | 0.018739 | 0.0 | 1.79 Comm | 0.030215 | 0.030215 | 0.030215 | 0.0 | 2.89 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.10 Other | | 0.09563 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982640 -389.16187 -389.16187 237.62507 122.72449 172.27499 417.87571 -389.16187 0 982700 -389.16746 -389.16746 -12.789426 -11.523052 -19.29643 -7.548795 -389.16746 0 982800 -389.16766 -389.16766 -1.1737292 -1.4065074 -0.99317449 -1.1215056 -389.16766 0 982900 -389.16766 -389.16766 -0.92851984 -1.5377046 -0.71068921 -0.53716571 -389.16766 0 983000 -389.16766 -389.16766 -0.20161159 -0.44708496 2.2029436 -2.3606934 -389.16766 0 983100 -389.16766 -389.16766 0.0045738076 -0.0031877127 0.033385689 -0.016476554 -389.16766 0 983200 -389.16766 -389.16766 0.00089112918 0.00059126607 0.00081856192 0.0012635596 -389.16766 0 983300 -389.16766 -389.16766 4.7076791e-05 5.358764e-05 0.00028809881 -0.00020045607 -389.16766 0 983301 -389.16766 -389.16766 -0.00024710204 -0.00024883158 -0.00017689206 -0.00031558248 -389.16766 0 Loop time of 0.740173 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16186777 -389.167664553 -389.167664553 Force two-norm initial, final = 0.602477 5.31866e-07 Force max component initial, final = 0.504301 3.80853e-07 Final line search alpha, max atom move = 1 3.80853e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60649 | 0.60649 | 0.60649 | 0.0 | 81.94 Neigh | 0.045917 | 0.045917 | 0.045917 | 0.0 | 6.20 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 3.07 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.10 Other | | 0.06414 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 983301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983301 -389.09061 -389.09061 299.58608 188.80548 188.27959 521.67316 -389.09061 0 983400 -389.09915 -389.09915 -13.46116 -41.883361 -0.4740559 1.9739367 -389.09915 0 983500 -389.09918 -389.09918 -0.87265645 -2.0931159 -0.22338754 -0.30146594 -389.09918 0 983600 -389.09918 -389.09918 0.96786522 0.63601538 1.0642493 1.203331 -389.09918 0 983700 -389.09918 -389.09918 0.04428308 -0.047463627 -0.060760524 0.24107339 -389.09918 0 983800 -389.09918 -389.09918 -0.011318774 0.028093406 0.036769907 -0.098819636 -389.09918 0 983900 -389.09918 -389.09918 0.097397754 0.17437361 0.15431652 -0.036496866 -389.09918 0 984000 -389.09918 -389.09918 0.026244932 0.061006319 0.056428285 -0.038699807 -389.09918 0 984100 -389.09918 -389.09918 0.0065610062 0.0014968123 -0.0065411635 0.02472737 -389.09918 0 984200 -389.09918 -389.09918 0.00030902914 0.0011148444 0.00062673117 -0.00081448815 -389.09918 0 984300 -389.09918 -389.09918 2.275674e-06 9.5541492e-06 -3.7264244e-05 3.4537117e-05 -389.09918 0 984323 -389.09918 -389.09918 -2.5989698e-06 -2.8980029e-06 1.3950035e-05 -1.8848941e-05 -389.09918 0 Loop time of 1.13988 on 1 procs for 1022 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090606272 -389.099177118 -389.099177118 Force two-norm initial, final = 0.746079 2.87849e-08 Force max component initial, final = 0.629908 2.276e-08 Final line search alpha, max atom move = 1 2.276e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96557 | 0.96557 | 0.96557 | 0.0 | 84.71 Neigh | 0.036223 | 0.036223 | 0.036223 | 0.0 | 3.18 Comm | 0.03371 | 0.03371 | 0.03371 | 0.0 | 2.96 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.10 Other | | 0.1031 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 984323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984323 -389.03356 -389.03356 352.52079 259.45223 193.18324 604.92689 -389.03356 0 984400 -389.04429 -389.04429 26.403365 1.8676396 64.803726 12.538731 -389.04429 0 984500 -389.04457 -389.04457 -3.2470919 -13.043615 7.9241939 -4.6218544 -389.04457 0 984600 -389.04457 -389.04457 -1.3006782 1.4052617 -4.0770316 -1.2302646 -389.04457 0 984700 -389.04457 -389.04457 -0.23497011 -0.24956537 -0.20846579 -0.24687916 -389.04457 0 984800 -389.04457 -389.04457 -0.00011880434 -0.00014819264 0.00071021762 -0.00091843801 -389.04457 0 984900 -389.04457 -389.04457 2.7503574e-07 -9.9811742e-07 2.5519293e-06 -7.287046e-07 -389.04457 0 984903 -389.04457 -389.04457 1.0661626e-07 5.2454541e-06 6.9190195e-07 -5.6175073e-06 -389.04457 0 Loop time of 0.658903 on 1 procs for 580 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 = -389.033563317 -389.044574302 -389.044574302 Force two-norm initial, final = 0.866191 9.91908e-09 Force max component initial, final = 0.730965 6.78808e-09 Final line search alpha, max atom move = 1 6.78808e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54167 | 0.54167 | 0.54167 | 0.0 | 82.21 Neigh | 0.038638 | 0.038638 | 0.038638 | 0.0 | 5.86 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 3.07 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.0576 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 984903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984903 -388.99876 -388.99876 384.25096 320.72809 183.62058 648.4042 -388.99876 0 985000 -389.01051 -389.01051 -2.5298372 -1.74782 10.228281 -16.069973 -389.01051 0 985100 -389.01062 -389.01062 4.5124563 4.4534815 5.166878 3.9170095 -389.01062 0 985200 -389.01063 -389.01063 0.25378293 0.23470175 0.24445677 0.28219028 -389.01063 0 985300 -389.01063 -389.01063 -0.012914182 0.15156027 -0.46316579 0.27286297 -389.01063 0 985400 -389.01063 -389.01063 0.00042368861 0.00061820745 -0.00055388672 0.0012067451 -389.01063 0 985500 -389.01063 -389.01063 9.495236e-06 9.2886661e-06 4.6537848e-06 1.4543257e-05 -389.01063 0 985600 -389.01063 -389.01063 -4.2037423e-08 9.3139498e-10 -7.8760866e-08 -4.8282799e-08 -389.01063 0 985700 -389.01063 -389.01063 1.3887968e-09 -3.1229585e-09 6.7964285e-09 4.9292034e-10 -389.01063 0 985716 -389.01063 -389.01063 2.2267074e-11 -7.1393284e-09 2.0123536e-09 5.1937759e-09 -389.01063 0 Loop time of 0.928265 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998763789 -389.010625365 -389.010625365 Force two-norm initial, final = 0.93577 1.24192e-11 Force max component initial, final = 0.784192 8.64213e-12 Final line search alpha, max atom move = 1 8.64213e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75296 | 0.75296 | 0.75296 | 0.0 | 81.11 Neigh | 0.065876 | 0.065876 | 0.065876 | 0.0 | 7.10 Comm | 0.028787 | 0.028787 | 0.028787 | 0.0 | 3.10 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.07959 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 130 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 : 985716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985716 -389.01233 -389.01233 -48.198086 -14.494621 -46.105823 -83.993816 -389.01233 0 985800 -389.01247 -389.01247 -3.1205093 -0.82731936 -0.089978 -8.4442305 -389.01247 0 985900 -389.01247 -389.01247 0.61859484 0.89919987 -0.23887397 1.1954586 -389.01247 0 986000 -389.01247 -389.01247 0.67636014 0.84578664 1.3271356 -0.14384186 -389.01247 0 986100 -389.01247 -389.01247 -0.27168451 0.14977277 -0.43755304 -0.52727326 -389.01247 0 986200 -389.01247 -389.01247 -0.21312877 0.0089737665 -0.3846927 -0.26366738 -389.01247 0 986300 -389.01247 -389.01247 -0.094292297 -0.25249023 -0.056713892 0.026327233 -389.01247 0 986400 -389.01247 -389.01247 -0.0061655615 0.0031008232 -0.0049659979 -0.01663151 -389.01247 0 986500 -389.01247 -389.01247 -1.4862426e-05 -0.00057639782 0.0010605599 -0.00052874938 -389.01247 0 986600 -389.01247 -389.01247 1.5541035e-06 -3.0278643e-06 4.0688928e-06 3.6212819e-06 -389.01247 0 986700 -389.01247 -389.01247 -1.0879389e-09 2.5200212e-08 2.4002235e-08 -5.2466264e-08 -389.01247 0 986788 -389.01247 -389.01247 -1.5985419e-08 -1.5012063e-09 -1.1850774e-08 -3.4604277e-08 -389.01247 0 Loop time of 1.12609 on 1 procs for 1072 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 = -389.012330082 -389.012472786 -389.012472786 Force two-norm initial, final = 0.119582 4.48949e-11 Force max component initial, final = 0.10168 4.18911e-11 Final line search alpha, max atom move = 1 4.18911e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97775 | 0.97775 | 0.97775 | 0.0 | 86.83 Neigh | 0.017981 | 0.017981 | 0.017981 | 0.0 | 1.60 Comm | 0.03084 | 0.03084 | 0.03084 | 0.0 | 2.74 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.10 Other | | 0.09823 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 986788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986788 -388.98767 -388.98767 380.12898 352.73193 155.26548 632.38953 -388.98767 0 986800 -388.99487 -388.99487 152.4439 215.32021 187.49131 54.520169 -388.99487 0 986900 -388.998 -388.998 7.3861671 8.9597306 2.4365924 10.762178 -388.998 0 987000 -388.99804 -388.99804 -2.6301457 -1.2758316 -2.8200949 -3.7945105 -388.99804 0 987100 -388.99804 -388.99804 -0.68627404 -0.34607703 -0.9822011 -0.73054399 -388.99804 0 987200 -388.99804 -388.99804 -0.12278765 -0.16288745 -0.11646036 -0.089015146 -388.99804 0 987300 -388.99804 -388.99804 -0.027454386 -0.040078658 0.070455106 -0.1127396 -388.99804 0 987400 -388.99804 -388.99804 -0.00019150208 -0.00083048275 -6.0621989e-05 0.00031659849 -388.99804 0 987500 -388.99804 -388.99804 -5.4105688e-08 3.5791869e-07 3.3591696e-07 -8.5615272e-07 -388.99804 0 987600 -388.99804 -388.99804 1.4692339e-08 1.9768791e-08 1.8490093e-08 5.8181316e-09 -388.99804 0 987663 -388.99804 -388.99804 -3.2571244e-09 -6.4618937e-09 -1.5665441e-09 -1.7429353e-09 -388.99804 0 Loop time of 0.993014 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987668508 -388.998039536 -388.998039536 Force two-norm initial, final = 0.923639 9.74003e-12 Force max component initial, final = 0.765465 7.82746e-12 Final line search alpha, max atom move = 1 7.82746e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81943 | 0.81943 | 0.81943 | 0.0 | 82.52 Neigh | 0.058324 | 0.058324 | 0.058324 | 0.0 | 5.87 Comm | 0.029478 | 0.029478 | 0.029478 | 0.0 | 2.97 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.09 Other | | 0.08467 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 987663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987663 -388.99341 -388.99341 351.39873 355.0166 124.11882 575.06078 -388.99341 0 987700 -389.00043 -389.00043 18.992269 -14.618145 156.98365 -85.388702 -389.00043 0 987800 -389.00094 -389.00094 -2.8668447 10.658374 -2.0083662 -17.250542 -389.00094 0 987900 -389.00097 -389.00097 -0.067444307 -0.097807183 0.028761534 -0.13328727 -389.00097 0 988000 -389.00097 -389.00097 -0.56403106 -0.37197789 -0.79860091 -0.52151437 -389.00097 0 988100 -389.00097 -389.00097 -0.059890812 -0.038400633 -0.041450806 -0.099820996 -389.00097 0 988200 -389.00097 -389.00097 -0.00547975 -0.0046011778 -0.0097474916 -0.0020905807 -389.00097 0 988265 -389.00097 -389.00097 0.00014348493 0.00063774858 0.00021536831 -0.00042266211 -389.00097 0 Loop time of 0.713818 on 1 procs for 602 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 = -388.993410215 -389.000974905 -389.000974905 Force two-norm initial, final = 0.853213 1.40373e-06 Force max component initial, final = 0.6967 7.73065e-07 Final line search alpha, max atom move = 1 7.73065e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57486 | 0.57486 | 0.57486 | 0.0 | 80.53 Neigh | 0.055389 | 0.055389 | 0.055389 | 0.0 | 7.76 Comm | 0.022335 | 0.022335 | 0.022335 | 0.0 | 3.13 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.0604 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988265 -389.00978 -389.00978 299.03909 324.60655 90.512028 481.99869 -389.00978 0 988300 -389.01398 -389.01398 -80.409034 -75.9774 -82.556726 -82.692976 -389.01398 0 988400 -389.0144 -389.0144 -0.97136754 1.245959 -6.1801311 2.0200694 -389.0144 0 988500 -389.01442 -389.01442 0.25890944 0.053749353 0.32681372 0.39616524 -389.01442 0 988600 -389.01442 -389.01442 -0.22223086 -0.31343213 -0.14330597 -0.20995449 -389.01442 0 988700 -389.01442 -389.01442 0.0074106158 0.030965808 0.0063683396 -0.0151023 -389.01442 0 988800 -389.01442 -389.01442 0.14499408 0.33432218 -0.038041279 0.13870135 -389.01442 0 988900 -389.01442 -389.01442 0.045866053 0.063008705 0.063505912 0.011083543 -389.01442 0 988928 -389.01442 -389.01442 0.0030676432 0.0015599573 0.0017499574 0.0058930149 -389.01442 0 Loop time of 0.774123 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 = -389.009775696 -389.014419908 -389.014419908 Force two-norm initial, final = 0.727951 1.07775e-05 Force max component initial, final = 0.584397 7.1451e-06 Final line search alpha, max atom move = 1 7.1451e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62802 | 0.62802 | 0.62802 | 0.0 | 81.13 Neigh | 0.056082 | 0.056082 | 0.056082 | 0.0 | 7.24 Comm | 0.023615 | 0.023615 | 0.023615 | 0.0 | 3.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.06553 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 988928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988928 -389.02917 -389.02917 232.96243 269.98662 58.727238 370.17342 -389.02917 0 989000 -389.0315 -389.0315 0.59227297 -6.7430378 12.39881 -3.8789536 -389.0315 0 989100 -389.0316 -389.0316 5.5055262 5.4581646 0.36657683 10.691837 -389.0316 0 989200 -389.0316 -389.0316 1.5323924 2.0775711 0.46992638 2.0496798 -389.0316 0 989300 -389.0316 -389.0316 -0.17613198 -1.8077209 0.71012655 0.56919837 -389.0316 0 989400 -389.03161 -389.03161 -0.20335171 -0.1285423 -0.1625343 -0.31897852 -389.03161 0 989500 -389.03161 -389.03161 -0.1447951 -0.010877708 -0.13415462 -0.28935298 -389.03161 0 989600 -389.03161 -389.03161 -0.025217584 0.014931989 -0.032036795 -0.058547946 -389.03161 0 989700 -389.03161 -389.03161 -0.0032326416 -0.012153042 0.027848973 -0.025393856 -389.03161 0 989800 -389.03161 -389.03161 -0.00032548458 -0.00028847641 -0.0004090573 -0.00027892003 -389.03161 0 989900 -389.03161 -389.03161 -4.6834657e-07 -5.5056522e-06 -2.1012063e-06 6.2018188e-06 -389.03161 0 989932 -389.03161 -389.03161 -5.600766e-07 -4.7614508e-07 -6.5869979e-07 -5.4538492e-07 -389.03161 0 Loop time of 1.10902 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029171856 -389.03160552 -389.03160552 Force two-norm initial, final = 0.570499 1.2213e-09 Force max component initial, final = 0.449076 7.99573e-10 Final line search alpha, max atom move = 1 7.99573e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92235 | 0.92235 | 0.92235 | 0.0 | 83.17 Neigh | 0.05774 | 0.05774 | 0.05774 | 0.0 | 5.21 Comm | 0.032778 | 0.032778 | 0.032778 | 0.0 | 2.96 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.10 Other | | 0.09485 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 117 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 : 989932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989932 -389.04609 -389.04609 160.13603 199.29555 30.136768 250.97577 -389.04609 0 990000 -389.0471 -389.0471 1.3076731 1.6646785 -2.6670099 4.9253508 -389.0471 0 990100 -389.04712 -389.04712 -0.074672003 -0.20852428 0.13575286 -0.15124459 -389.04712 0 990200 -389.04712 -389.04712 -0.037347052 -0.034441773 -0.0073665513 -0.070232833 -389.04712 0 990202 -389.04712 -389.04712 0.019861719 0.022297813 0.019706473 0.017580872 -389.04712 0 Loop time of 0.31372 on 1 procs for 270 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 = -389.046086531 -389.047123107 -389.047123107 Force two-norm initial, final = 0.397016 5.07531e-05 Force max component initial, final = 0.304597 2.70647e-05 Final line search alpha, max atom move = 1 2.70647e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25245 | 0.25245 | 0.25245 | 0.0 | 80.47 Neigh | 0.02385 | 0.02385 | 0.02385 | 0.0 | 7.60 Comm | 0.010078 | 0.010078 | 0.010078 | 0.0 | 3.21 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.10 Other | | 0.02698 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 990202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990202 -389.05695 -389.05695 88.503794 123.34081 5.3673724 136.8032 -389.05695 0 990300 -389.05724 -389.05724 0.3660372 0.20789167 2.205971 -1.3157511 -389.05724 0 990400 -389.05724 -389.05724 0.3428979 0.26771247 0.3655696 0.39541164 -389.05724 0 990500 -389.05724 -389.05724 0.10960154 -0.17725561 0.46889367 0.037166561 -389.05724 0 990600 -389.05724 -389.05724 -0.0017928442 0.0011608798 0.0057930787 -0.012332491 -389.05724 0 990700 -389.05724 -389.05724 5.1489848e-06 -0.00045824344 0.0010873551 -0.00061366474 -389.05724 0 990800 -389.05724 -389.05724 -2.594174e-05 -3.4451846e-05 -1.5526639e-05 -2.7846734e-05 -389.05724 0 990900 -389.05724 -389.05724 -3.4055682e-08 -1.2827439e-07 5.1557178e-08 -2.5449829e-08 -389.05724 0 990990 -389.05724 -389.05724 -3.1044388e-09 -5.8528292e-09 -2.7818167e-09 -6.7867043e-10 -389.05724 0 Loop time of 0.844637 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056945525 -389.057244421 -389.057244421 Force two-norm initial, final = 0.226942 8.97293e-12 Force max component initial, final = 0.166075 7.10541e-12 Final line search alpha, max atom move = 1 7.10541e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72949 | 0.72949 | 0.72949 | 0.0 | 86.37 Neigh | 0.014346 | 0.014346 | 0.014346 | 0.0 | 1.70 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 2.88 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.10 Other | | 0.07553 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 990990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990990 -389.05985 -389.05985 20.331309 46.967719 -16.739597 30.765805 -389.05985 0 991000 -389.05986 -389.05986 5.6264597 17.279629 -3.1746898 2.77444 -389.05986 0 991100 -389.05987 -389.05987 -0.094342973 -0.063766838 -0.02637988 -0.1928822 -389.05987 0 991200 -389.05987 -389.05987 0.00073992895 -0.0025350656 0.0012644137 0.0034904388 -389.05987 0 991300 -389.05987 -389.05987 -0.00072271714 -0.00048310489 -0.00093775442 -0.00074729211 -389.05987 0 991389 -389.05987 -389.05987 9.0292474e-07 1.2936972e-06 7.9762061e-06 -6.561129e-06 -389.05987 0 Loop time of 0.426434 on 1 procs for 399 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 = -389.059850284 -389.059866897 -389.059866897 Force two-norm initial, final = 0.0716474 3.15347e-08 Force max component initial, final = 0.0570254 9.68502e-09 Final line search alpha, max atom move = 1 9.68502e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37308 | 0.37308 | 0.37308 | 0.0 | 87.49 Neigh | 0.003227 | 0.003227 | 0.003227 | 0.0 | 0.76 Comm | 0.011692 | 0.011692 | 0.011692 | 0.0 | 2.74 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.10 Other | | 0.03792 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991389 -389.05428 -389.05428 -46.059985 -29.271167 -37.859768 -71.049019 -389.05428 0 991400 -389.05434 -389.05434 -2.0847411 -8.8419427 5.3381905 -2.7504712 -389.05434 0 991500 -389.05436 -389.05436 0.096107294 -0.25116103 0.6891645 -0.14968158 -389.05436 0 991600 -389.05436 -389.05436 0.074156549 0.15181076 -0.0067198572 0.07737874 -389.05436 0 991700 -389.05436 -389.05436 0.0033587026 0.0083582633 -0.00029402379 0.0020118683 -389.05436 0 991800 -389.05436 -389.05436 -5.7460806e-05 0.00012382838 -0.00025820207 -3.8008736e-05 -389.05436 0 991900 -389.05436 -389.05436 -1.7845111e-09 1.2450701e-08 -1.252357e-09 -1.6551877e-08 -389.05436 0 991992 -389.05436 -389.05436 -2.0830359e-10 1.1026502e-09 9.9097734e-11 -1.8266587e-09 -389.05436 0 Loop time of 0.62628 on 1 procs for 603 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 = -389.054283648 -389.054363433 -389.054363433 Force two-norm initial, final = 0.105873 4.39303e-12 Force max component initial, final = 0.0862661 2.21787e-12 Final line search alpha, max atom move = 1 2.21787e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54311 | 0.54311 | 0.54311 | 0.0 | 86.72 Neigh | 0.010983 | 0.010983 | 0.010983 | 0.0 | 1.75 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 2.76 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.10 Other | | 0.05418 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 991992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991992 -389.04105 -389.04105 -112.6941 -105.26868 -59.744231 -173.06939 -389.04105 0 992000 -389.04134 -389.04134 20.964261 -21.04281 34.328915 49.606677 -389.04134 0 992100 -389.04154 -389.04154 -0.31496487 -0.23483423 0.2379888 -0.94804919 -389.04154 0 992200 -389.04154 -389.04154 -0.23135903 -0.14147465 -0.47948575 -0.073116688 -389.04154 0 992300 -389.04155 -389.04155 -0.22060698 -0.35374533 -0.038383818 -0.2696918 -389.04155 0 992400 -389.04155 -389.04155 -0.00017053711 0.0010472075 -0.00040476178 -0.0011540571 -389.04155 0 992500 -389.04155 -389.04155 4.5959104e-05 0.0001434134 -9.7362443e-05 9.182635e-05 -389.04155 0 992600 -389.04155 -389.04155 -0.00010514904 -0.00012472245 -8.2790728e-05 -0.00010793394 -389.04155 0 992700 -389.04155 -389.04155 -3.4832764e-08 -1.9744871e-06 5.6112297e-07 1.3088658e-06 -389.04155 0 992800 -389.04155 -389.04155 -4.6755359e-08 -2.4658691e-07 -1.4017952e-08 1.2033879e-07 -389.04155 0 992900 -389.04155 -389.04155 3.0623231e-09 5.107272e-09 9.3040353e-09 -5.224338e-09 -389.04155 0 992946 -389.04155 -389.04155 6.0612642e-12 6.2550338e-10 3.2914894e-11 -6.4023449e-10 -389.04155 0 Loop time of 1.01884 on 1 procs for 954 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041049129 -389.041545546 -389.041545546 Force two-norm initial, final = 0.260899 1.59073e-12 Force max component initial, final = 0.210122 7.77288e-13 Final line search alpha, max atom move = 1 7.77288e-13 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88931 | 0.88931 | 0.88931 | 0.0 | 87.29 Neigh | 0.010444 | 0.010444 | 0.010444 | 0.0 | 1.03 Comm | 0.027688 | 0.027688 | 0.027688 | 0.0 | 2.72 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.10 Other | | 0.09019 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 992946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992946 -389.02239 -389.02239 -181.36817 -180.63808 -84.017947 -279.44848 -389.02239 0 993000 -389.02367 -389.02367 -0.10629436 0.57972325 0.51653911 -1.4151454 -389.02367 0 993100 -389.02379 -389.02379 0.038698175 -0.66148995 0.49011046 0.28747402 -389.02379 0 993200 -389.02379 -389.02379 0.0016200379 -0.0083379633 0.0089525648 0.0042455123 -389.02379 0 993300 -389.02379 -389.02379 -2.7314183e-05 -0.0012016068 0.0026400745 -0.0015204102 -389.02379 0 993400 -389.02379 -389.02379 8.0750856e-08 4.625709e-07 1.2634311e-07 -3.4666144e-07 -389.02379 0 993500 -389.02379 -389.02379 8.0336829e-08 8.0973095e-08 1.3242225e-07 2.7615146e-08 -389.02379 0 993600 -389.02379 -389.02379 3.4006328e-09 3.7318482e-09 4.5010557e-09 1.9689946e-09 -389.02379 0 Loop time of 0.688216 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022392903 -389.023787905 -389.023787905 Force two-norm initial, final = 0.423838 8.66272e-12 Force max component initial, final = 0.339212 5.46156e-12 Final line search alpha, max atom move = 1 5.46156e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58419 | 0.58419 | 0.58419 | 0.0 | 84.89 Neigh | 0.025301 | 0.025301 | 0.025301 | 0.0 | 3.68 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 2.85 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.0583 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 993600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993600 -389.00229 -389.00229 -251.37 -251.73604 -110.99973 -391.37425 -389.00229 0 993700 -389.00529 -389.00529 4.4169544 12.673995 2.8228843 -2.2460156 -389.00529 0 993800 -389.00532 -389.00532 -1.7461557 -1.2131352 -3.7812063 -0.24412553 -389.00532 0 993900 -389.00532 -389.00532 -0.93958928 -0.88293523 -2.4865083 0.55067566 -389.00532 0 994000 -389.00532 -389.00532 -0.58366799 -0.93980508 -0.71746328 -0.093735618 -389.00532 0 994100 -389.00532 -389.00532 -0.30438135 -0.24380218 -0.32139733 -0.34794453 -389.00532 0 994200 -389.00532 -389.00532 -0.40989049 -0.34774172 -0.29244176 -0.589488 -389.00532 0 994300 -389.00532 -389.00532 -0.20297354 -0.31512465 -0.11991701 -0.17387898 -389.00532 0 994400 -389.00532 -389.00532 2.2676868e-05 8.4531471e-05 5.2438443e-05 -6.8939311e-05 -389.00532 0 994500 -389.00532 -389.00532 2.4892096e-07 2.0315908e-07 1.2608981e-07 4.1751398e-07 -389.00532 0 994600 -389.00532 -389.00532 1.9995656e-10 9.8177098e-10 4.0970282e-10 -7.9160412e-10 -389.00532 0 994624 -389.00532 -389.00532 -2.5452128e-09 2.8822221e-09 -1.3536375e-09 -9.164223e-09 -389.00532 0 Loop time of 1.14737 on 1 procs for 1024 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002294778 -389.005324809 -389.005324809 Force two-norm initial, final = 0.59094 1.32156e-11 Force max component initial, final = 0.474921 1.11202e-11 Final line search alpha, max atom move = 1 1.11202e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97185 | 0.97185 | 0.97185 | 0.0 | 84.70 Neigh | 0.040891 | 0.040891 | 0.040891 | 0.0 | 3.56 Comm | 0.033211 | 0.033211 | 0.033211 | 0.0 | 2.89 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.09 Other | | 0.1001 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 994624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994624 -388.98696 -388.98696 -321.57138 -313.72842 -140.92408 -510.06164 -388.98696 0 994700 -388.99254 -388.99254 39.777056 55.507915 40.115783 23.70747 -388.99254 0 994800 -388.99273 -388.99273 -0.38636133 -0.73762179 -1.2089382 0.78747597 -388.99273 0 994900 -388.99273 -388.99273 0.50741984 0.29759456 1.1842867 0.040378224 -388.99273 0 995000 -388.99273 -388.99273 -0.0046991676 0.050021874 -0.030998599 -0.033120778 -388.99273 0 995100 -388.99273 -388.99273 -0.012522166 -0.011412237 -0.013609503 -0.012544757 -388.99273 0 995147 -388.99273 -388.99273 -0.00014284275 0.00063647316 -0.00040924072 -0.0006557607 -388.99273 0 Loop time of 0.598251 on 1 procs for 523 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 = -388.986955845 -388.992732173 -388.992732173 Force two-norm initial, final = 0.760352 1.22421e-06 Force max component initial, final = 0.618637 7.95339e-07 Final line search alpha, max atom move = 1 7.95339e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48576 | 0.48576 | 0.48576 | 0.0 | 81.20 Neigh | 0.04471 | 0.04471 | 0.04471 | 0.0 | 7.47 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 3.01 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.04913 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 88 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 : 995147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995147 -388.98526 -388.98526 -386.81065 -358.59986 -172.05008 -629.78199 -388.98526 0 995200 -388.99382 -388.99382 90.150873 98.426201 226.12788 -54.101461 -388.99382 0 995300 -388.99502 -388.99502 -0.18423161 0.13873648 0.19226632 -0.88369763 -388.99502 0 995400 -388.99503 -388.99503 -2.6751492 -0.81706758 -5.6147652 -1.5936149 -388.99503 0 995500 -388.99503 -388.99503 0.22842872 0.3860348 0.10581154 0.19343983 -388.99503 0 995600 -388.99503 -388.99503 -0.0062274766 -0.014055412 0.070770531 -0.075397549 -388.99503 0 995700 -388.99503 -388.99503 0.003671924 0.0010476728 0.004953047 0.0050150523 -388.99503 0 995800 -388.99503 -388.99503 -0.00015835965 -0.00046733624 -3.7956359e-05 3.0213642e-05 -388.99503 0 995900 -388.99503 -388.99503 -1.3693206e-08 4.2074637e-06 2.3894883e-06 -6.6380316e-06 -388.99503 0 996000 -388.99503 -388.99503 3.6038177e-09 -1.2256508e-09 8.6062218e-09 3.4308823e-09 -388.99503 0 996020 -388.99503 -388.99503 8.0122532e-09 1.1273187e-08 1.9527524e-09 1.081082e-08 -388.99503 0 Loop time of 0.979563 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 = -388.98526433 -388.995028731 -388.995028731 Force two-norm initial, final = 0.92161 2.02761e-11 Force max component initial, final = 0.763293 1.36513e-11 Final line search alpha, max atom move = 1 1.36513e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81053 | 0.81053 | 0.81053 | 0.0 | 82.74 Neigh | 0.057209 | 0.057209 | 0.057209 | 0.0 | 5.84 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 2.95 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.09 Other | | 0.0818 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 113 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 : 996020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996020 -389.00788 -389.00788 -437.78705 -375.92983 -200.5583 -736.87301 -389.00788 0 996100 -389.0211 -389.0211 -65.849542 47.32642 -105.89053 -138.98451 -389.0211 0 996200 -389.02188 -389.02188 -4.8246331 -14.812729 8.6925705 -8.3537407 -389.02188 0 996300 -389.02189 -389.02189 0.45286627 0.043312871 0.75591048 0.55937547 -389.02189 0 996400 -389.02189 -389.02189 0.37222223 0.39891617 0.32868583 0.38906469 -389.02189 0 996500 -389.02189 -389.02189 0.00011879 -0.00067847848 0.00027464909 0.0007601994 -389.02189 0 996600 -389.02189 -389.02189 6.468838e-06 5.0672767e-06 7.3808772e-06 6.9583602e-06 -389.02189 0 996700 -389.02189 -389.02189 -1.0503118e-08 4.2153154e-08 -7.1752248e-08 -1.9102614e-09 -389.02189 0 996714 -389.02189 -389.02189 -1.1120411e-08 -1.2711401e-08 -8.9674267e-09 -1.1682405e-08 -389.02189 0 Loop time of 0.786535 on 1 procs for 694 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007883758 -389.021894743 -389.021894743 Force two-norm initial, final = 1.05469 2.63987e-11 Force max component initial, final = 0.892222 1.53737e-11 Final line search alpha, max atom move = 1 1.53737e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63803 | 0.63803 | 0.63803 | 0.0 | 81.12 Neigh | 0.059353 | 0.059353 | 0.059353 | 0.0 | 7.55 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 3.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.06428 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 996714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996714 -389.06266 -389.06266 -460.14807 -356.40601 -218.80778 -805.23042 -389.06266 0 996800 -389.07732 -389.07732 -85.864969 -8.8758688 -161.02716 -87.691884 -389.07732 0 996900 -389.07867 -389.07867 13.558612 7.8402735 19.928681 12.906882 -389.07867 0 997000 -389.07872 -389.07872 0.6562516 0.40081106 0.84075636 0.72718738 -389.07872 0 997100 -389.07872 -389.07872 -0.037941361 0.00087675409 0.043362145 -0.15806298 -389.07872 0 997200 -389.07872 -389.07872 -0.020033062 0.021536517 -0.0035058593 -0.078129843 -389.07872 0 997300 -389.07872 -389.07872 -0.00043538069 -0.00055470911 -0.00037656787 -0.00037486509 -389.07872 0 997400 -389.07872 -389.07872 -6.0349938e-08 -9.4965144e-08 -8.8502354e-08 2.4176844e-09 -389.07872 0 997405 -389.07872 -389.07872 -3.1283104e-07 -2.3875747e-06 3.5905482e-06 -2.1414666e-06 -389.07872 0 Loop time of 0.847916 on 1 procs for 691 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 = -389.062655656 -389.078721881 -389.078721881 Force two-norm initial, final = 1.12609 5.85864e-09 Force max component initial, final = 0.973851 4.33708e-09 Final line search alpha, max atom move = 1 4.33708e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68355 | 0.68355 | 0.68355 | 0.0 | 80.62 Neigh | 0.067624 | 0.067624 | 0.067624 | 0.0 | 7.98 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 3.03 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.07011 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 129 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 : 997405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997405 -389.14749 -389.14749 -444.24571 -302.41282 -218.98479 -811.33951 -389.14749 0 997500 -389.16133 -389.16133 -32.217413 -24.49719 -40.345266 -31.809782 -389.16133 0 997600 -389.16204 -389.16204 5.5259595 7.4434658 4.8276657 4.3067469 -389.16204 0 997700 -389.16204 -389.16204 -1.428913 -1.2887444 0.15590621 -3.1539007 -389.16204 0 997800 -389.16204 -389.16204 -0.94865276 -1.1947738 -0.72920774 -0.92197669 -389.16204 0 997900 -389.16205 -389.16205 -0.77288442 -0.78149851 -0.33411396 -1.2030408 -389.16205 0 998000 -389.16205 -389.16205 -0.36326726 -0.63163946 0.21542671 -0.67358904 -389.16205 0 998100 -389.16205 -389.16205 -0.38200325 -0.75602468 -0.31568367 -0.074301403 -389.16205 0 998200 -389.16205 -389.16205 -0.025144142 -0.028343968 -0.044118372 -0.0029700854 -389.16205 0 998300 -389.16205 -389.16205 -0.0041595113 -0.0083635329 -0.025791353 0.021676352 -389.16205 0 998400 -389.16205 -389.16205 -0.00029969343 -0.00045242527 -0.0019485893 0.0015019343 -389.16205 0 998500 -389.16205 -389.16205 2.3125783e-05 8.8674279e-06 7.2781056e-05 -1.2271136e-05 -389.16205 0 998550 -389.16205 -389.16205 -2.1049272e-10 -2.6088457e-08 -1.026437e-07 1.2810068e-07 -389.16205 0 Loop time of 1.28673 on 1 procs for 1145 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14748944 -389.16204547 -389.16204547 Force two-norm initial, final = 1.11002 3.1641e-10 Force max component initial, final = 0.980059 1.54767e-10 Final line search alpha, max atom move = 1 1.54767e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1085 | 1.1085 | 1.1085 | 0.0 | 86.15 Neigh | 0.029556 | 0.029556 | 0.029556 | 0.0 | 2.30 Comm | 0.035468 | 0.035468 | 0.035468 | 0.0 | 2.76 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.09 Other | | 0.1117 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 998550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998550 -389.25005 -389.25005 -397.1605 -233.3431 -200.78219 -757.35622 -389.25005 0 998600 -389.26056 -389.26056 4.5054774 -30.595152 38.303525 5.8080589 -389.26056 0 998700 -389.26103 -389.26103 -1.9165314 3.256299 -6.3539125 -2.6519807 -389.26103 0 998800 -389.26104 -389.26104 0.048724466 -1.2365967 0.029510335 1.3532598 -389.26104 0 998900 -389.26104 -389.26104 -0.097896047 0.11009941 -0.36657182 -0.037215734 -389.26104 0 999000 -389.26104 -389.26104 0.0042846693 2.9246481e-05 0.0097350142 0.0030897471 -389.26104 0 999100 -389.26104 -389.26104 -2.6724707e-05 -0.00027389399 2.2378743e-05 0.00017134112 -389.26104 0 999200 -389.26104 -389.26104 -2.4595474e-07 -1.4904513e-05 9.5282348e-06 4.6384139e-06 -389.26104 0 999250 -389.26104 -389.26104 -1.4422783e-08 -6.7626974e-08 1.2957356e-07 -1.0521494e-07 -389.26104 0 Loop time of 0.801024 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 = -389.250047654 -389.261037014 -389.261037014 Force two-norm initial, final = 1.01688 1.55849e-09 Force max component initial, final = 0.913886 3.28464e-10 Final line search alpha, max atom move = 1 3.28464e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6577 | 0.6577 | 0.6577 | 0.0 | 82.11 Neigh | 0.052281 | 0.052281 | 0.052281 | 0.0 | 6.53 Comm | 0.023663 | 0.023663 | 0.023663 | 0.0 | 2.95 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.0665 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 999250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999250 -389.3554 -389.3554 -335.42216 -171.59113 -170.24828 -664.42708 -389.3554 0 999300 -389.36226 -389.36226 -28.659555 0.41676354 -15.390858 -71.00457 -389.36226 0 999400 -389.3625 -389.3625 8.458421 13.916146 15.016803 -3.5576855 -389.3625 0 999500 -389.36255 -389.36255 8.2066915 17.390461 -0.52921483 7.7588285 -389.36255 0 999600 -389.3626 -389.3626 5.7912688 4.1414818 11.8489 1.3834245 -389.3626 0 999700 -389.36273 -389.36273 0.98283269 0.35171255 1.5836758 1.0131097 -389.36273 0 999800 -389.36273 -389.36273 0.046077317 0.058696826 0.03442379 0.045111336 -389.36273 0 999900 -389.36273 -389.36273 -0.034354063 -0.15013445 0.17867708 -0.13160481 -389.36273 0 1000000 -389.36273 -389.36273 0.097864683 0.085889847 0.11106476 0.096639436 -389.36273 0 1000100 -389.36273 -389.36273 -5.1237347e-05 -9.4144191e-05 -2.1594922e-05 -3.7972928e-05 -389.36273 0 1000200 -389.36273 -389.36273 2.2858822e-07 3.0201113e-07 2.2429769e-07 1.5945584e-07 -389.36273 0 1000300 -389.36273 -389.36273 1.8795766e-07 2.1907659e-07 2.3779238e-07 1.0700402e-07 -389.36273 0 1000400 -389.36273 -389.36273 2.0784658e-08 1.1622467e-08 8.8724044e-09 4.1859102e-08 -389.36273 0 1000411 -389.36273 -389.36273 -1.38096e-08 -1.3830735e-08 -9.7561848e-09 -1.7841881e-08 -389.36273 0 Loop time of 1.37235 on 1 procs for 1161 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355398211 -389.362728961 -389.362728961 Force two-norm initial, final = 0.879254 3.30551e-11 Force max component initial, final = 0.801087 2.15166e-11 Final line search alpha, max atom move = 1 2.15166e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0868 | 1.0868 | 1.0868 | 0.0 | 79.20 Neigh | 0.13216 | 0.13216 | 0.13216 | 0.0 | 9.63 Comm | 0.042615 | 0.042615 | 0.042615 | 0.0 | 3.11 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.09 Other | | 0.1092 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 270 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000411 -389.45143 -389.45143 -272.88601 -130.85317 -133.96303 -553.84182 -389.45143 0 1000500 -389.45581 -389.45581 -6.424918 -22.551647 9.1400058 -5.863113 -389.45581 0 1000600 -389.45587 -389.45587 -0.043324632 0.38768692 -0.36623873 -0.15142208 -389.45587 0 1000700 -389.45587 -389.45587 -0.23464678 -0.29856642 -0.11793848 -0.28743543 -389.45587 0 1000800 -389.45587 -389.45587 0.047930827 0.045350643 0.045825802 0.052616036 -389.45587 0 1000900 -389.45587 -389.45587 0.0031961273 0.0035136414 0.0043693256 0.0017054148 -389.45587 0 1001000 -389.45587 -389.45587 8.6098953e-08 2.3127719e-05 1.3994278e-05 -3.6863701e-05 -389.45587 0 1001100 -389.45587 -389.45587 -1.5254602e-06 -1.3396685e-06 -5.6716256e-07 -2.6695494e-06 -389.45587 0 1001200 -389.45587 -389.45587 2.6503252e-09 2.3073321e-08 -9.0207319e-08 7.5084973e-08 -389.45587 0 1001261 -389.45587 -389.45587 4.3565333e-09 2.4808791e-09 8.7862016e-09 1.8025192e-09 -389.45587 0 Loop time of 0.936605 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451425758 -389.455873996 -389.455873996 Force two-norm initial, final = 0.725958 1.51623e-11 Force max component initial, final = 0.667348 1.0582e-11 Final line search alpha, max atom move = 1 1.0582e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79189 | 0.79189 | 0.79189 | 0.0 | 84.55 Neigh | 0.036087 | 0.036087 | 0.036087 | 0.0 | 3.85 Comm | 0.026999 | 0.026999 | 0.026999 | 0.0 | 2.88 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.10 Other | | 0.08054 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1001261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001261 -389.53005 -389.53005 -215.65937 -113.31251 -96.432155 -437.23344 -389.53005 0 1001300 -389.53235 -389.53235 -48.013038 -71.053165 -24.697603 -48.288346 -389.53235 0 1001400 -389.53249 -389.53249 -0.53895688 0.12076003 -0.34466845 -1.3929622 -389.53249 0 1001500 -389.53249 -389.53249 -1.1558081 -2.0266793 -1.8971988 0.45645379 -389.53249 0 1001600 -389.53249 -389.53249 -0.80140159 -0.65636841 -0.17450071 -1.5733357 -389.53249 0 1001700 -389.53249 -389.53249 0.10075287 0.17335513 0.066144071 0.062759406 -389.53249 0 1001800 -389.53249 -389.53249 0.0024632288 -0.081314588 0.10342572 -0.014721447 -389.53249 0 1001827 -389.53249 -389.53249 0.002527261 0.05355637 -0.021355324 -0.024619263 -389.53249 0 Loop time of 0.65833 on 1 procs for 566 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 = -389.530054464 -389.532487779 -389.532487779 Force two-norm initial, final = 0.57186 9.09563e-05 Force max component initial, final = 0.526607 6.44751e-05 Final line search alpha, max atom move = 1 6.44751e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55505 | 0.55505 | 0.55505 | 0.0 | 84.31 Neigh | 0.026889 | 0.026889 | 0.026889 | 0.0 | 4.08 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 2.86 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.10 Other | | 0.05677 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1001827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001827 -389.5867 -389.5867 -157.58978 -100.76166 -59.453146 -312.55453 -389.5867 0 1001900 -389.58778 -389.58778 -2.2514974 -4.8103121 -5.2151872 3.2710072 -389.58778 0 1002000 -389.5878 -389.5878 -0.39093304 -0.27814108 -0.2302385 -0.66441956 -389.5878 0 1002100 -389.58781 -389.58781 -0.59975235 -1.6253417 0.48909985 -0.66301523 -389.58781 0 1002200 -389.58781 -389.58781 -0.067804922 -0.026952135 -0.085146375 -0.091316255 -389.58781 0 1002300 -389.58781 -389.58781 -0.00066601889 -0.00055170459 -0.0012871041 -0.00015924802 -389.58781 0 1002400 -389.58781 -389.58781 -5.5561204e-05 -4.7125755e-05 -6.6677828e-05 -5.288003e-05 -389.58781 0 1002419 -389.58781 -389.58781 1.3129738e-06 1.5354946e-05 -1.0735808e-05 -6.8021663e-07 -389.58781 0 Loop time of 0.703929 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 = -389.586697017 -389.587805685 -389.587805685 Force two-norm initial, final = 0.411826 2.44558e-08 Force max component initial, final = 0.376322 1.84828e-08 Final line search alpha, max atom move = 1 1.84828e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57886 | 0.57886 | 0.57886 | 0.0 | 82.23 Neigh | 0.044873 | 0.044873 | 0.044873 | 0.0 | 6.37 Comm | 0.020647 | 0.020647 | 0.020647 | 0.0 | 2.93 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.05873 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1002419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002419 -389.61947 -389.61947 -94.286413 -74.68884 -24.394772 -183.77563 -389.61947 0 1002500 -389.61981 -389.61981 11.283674 7.4682002 5.8819882 20.500833 -389.61981 0 1002600 -389.61981 -389.61981 2.8007855 2.9888772 2.8295396 2.5839398 -389.61981 0 1002700 -389.61981 -389.61981 0.33507382 0.75444823 -0.33796683 0.58874006 -389.61981 0 1002800 -389.61981 -389.61981 -0.17610868 -0.18117296 -0.17544196 -0.17171112 -389.61981 0 1002900 -389.61981 -389.61981 -0.020283888 -0.0088699566 -0.021451552 -0.030530156 -389.61981 0 1003000 -389.61981 -389.61981 6.193905e-05 5.4377425e-05 -0.00013188643 0.00026332616 -389.61981 0 1003100 -389.61981 -389.61981 2.8799651e-07 1.3951147e-06 1.1471756e-06 -1.6783007e-06 -389.61981 0 1003200 -389.61981 -389.61981 7.4703851e-07 6.2517965e-07 7.2663045e-07 8.8930542e-07 -389.61981 0 1003276 -389.61981 -389.61981 7.7652421e-09 7.7417085e-09 7.450324e-09 8.1036938e-09 -389.61981 0 Loop time of 0.969678 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619465505 -389.619811856 -389.619811856 Force two-norm initial, final = 0.245709 1.86901e-11 Force max component initial, final = 0.221222 9.75549e-12 Final line search alpha, max atom move = 1 9.75549e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82835 | 0.82835 | 0.82835 | 0.0 | 85.43 Neigh | 0.028898 | 0.028898 | 0.028898 | 0.0 | 2.98 Comm | 0.027394 | 0.027394 | 0.027394 | 0.0 | 2.83 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.08388 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 1003276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003276 -389.62898 -389.62898 -30.946429 -39.783439 6.5037432 -59.559591 -389.62898 0 1003300 -389.629 -389.629 8.5360086 16.976721 14.826877 -6.1955726 -389.629 0 1003400 -389.62901 -389.62901 -0.14450414 -0.04950451 -0.033086301 -0.35092162 -389.62901 0 1003500 -389.62901 -389.62901 -0.098741169 -0.085287805 -0.047367578 -0.16356812 -389.62901 0 1003600 -389.62901 -389.62901 -0.092075194 0.037359404 -0.089638696 -0.22394629 -389.62901 0 1003700 -389.62901 -389.62901 0.0016341067 -0.07470973 -0.0029289019 0.082540952 -389.62901 0 1003800 -389.62901 -389.62901 -7.0234255e-07 0.00025315772 0.00019487253 -0.00045013727 -389.62901 0 1003900 -389.62901 -389.62901 -6.4859364e-06 -5.8821013e-06 -4.2341605e-06 -9.3415473e-06 -389.62901 0 1004000 -389.62901 -389.62901 2.2579288e-08 1.1320334e-07 -8.327241e-08 3.7806937e-08 -389.62901 0 1004057 -389.62901 -389.62901 4.1292538e-09 4.2527183e-09 1.0259227e-08 -2.1241842e-09 -389.62901 0 Loop time of 0.821196 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628976359 -389.629007817 -389.629007817 Force two-norm initial, final = 0.0876468 1.53692e-11 Force max component initial, final = 0.0716865 1.2347e-11 Final line search alpha, max atom move = 1 1.2347e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71961 | 0.71961 | 0.71961 | 0.0 | 87.63 Neigh | 0.0063355 | 0.0063355 | 0.0063355 | 0.0 | 0.77 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 2.71 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.07198 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1004057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004057 -389.61802 -389.61802 27.842436 -2.4602667 31.571426 54.416148 -389.61802 0 1004100 -389.61805 -389.61805 1.2889255 2.7290482 0.45147965 0.68624876 -389.61805 0 1004200 -389.61805 -389.61805 0.51412562 0.75445419 0.1483739 0.63954878 -389.61805 0 1004300 -389.61805 -389.61805 0.26764158 0.49573017 0.50868052 -0.20148594 -389.61805 0 1004400 -389.61805 -389.61805 0.17808025 0.2445295 0.29428223 -0.0045709699 -389.61805 0 1004500 -389.61805 -389.61805 -0.0031294834 -0.0028408953 -0.0030828121 -0.0034647429 -389.61805 0 1004600 -389.61805 -389.61805 2.1734433e-05 -0.0001923895 -0.0001770235 0.0004346163 -389.61805 0 1004700 -389.61805 -389.61805 1.6511815e-05 1.339191e-05 2.6615189e-05 9.5283456e-06 -389.61805 0 1004771 -389.61805 -389.61805 -7.6483564e-07 -2.832257e-06 -1.3410473e-07 6.7185483e-07 -389.61805 0 Loop time of 0.772174 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 = -389.618016384 -389.618051688 -389.618051688 Force two-norm initial, final = 0.0776633 3.52665e-09 Force max component initial, final = 0.0654931 3.40904e-09 Final line search alpha, max atom move = 1 3.40904e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67421 | 0.67421 | 0.67421 | 0.0 | 87.31 Neigh | 0.0077748 | 0.0077748 | 0.0077748 | 0.0 | 1.01 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 2.78 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.10 Other | | 0.0678 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 1004771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004771 -389.59097 -389.59097 79.05201 33.095107 49.652606 154.40832 -389.59097 0 1004800 -389.59118 -389.59118 2.6535373 5.5088667 -0.2992851 2.7510303 -389.59118 0 1004900 -389.59121 -389.59121 -0.01501116 1.2645703 -0.20954821 -1.1000556 -389.59121 0 1005000 -389.59121 -389.59121 0.10564474 0.11018623 0.11696954 0.089778465 -389.59121 0 1005100 -389.59121 -389.59121 0.03551982 0.033684713 -0.022445178 0.095319924 -389.59121 0 1005142 -389.59121 -389.59121 0.0053081875 -0.052461592 0.032555594 0.035830561 -389.59121 0 Loop time of 0.414066 on 1 procs for 371 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 = -389.59097186 -389.591212526 -389.591212526 Force two-norm initial, final = 0.203489 9.09071e-05 Force max component initial, final = 0.185847 6.31514e-05 Final line search alpha, max atom move = 1 6.31514e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35273 | 0.35273 | 0.35273 | 0.0 | 85.19 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 3.32 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 2.79 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.10 Other | | 0.03553 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1005142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005142 -389.55319 -389.55319 120.23807 63.443537 60.005644 237.26502 -389.55319 0 1005200 -389.55371 -389.55371 -0.46666969 -7.920289 7.641512 -1.121232 -389.55371 0 1005300 -389.55373 -389.55373 -0.050496844 0.44572221 -0.32159568 -0.27561707 -389.55373 0 1005400 -389.55373 -389.55373 -0.012155727 -0.01136113 0.0029860575 -0.028092108 -389.55373 0 1005490 -389.55373 -389.55373 -0.014730712 -0.033193069 0.014425874 -0.025424941 -389.55373 0 Loop time of 0.407039 on 1 procs for 348 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553185874 -389.553728876 -389.553728876 Force two-norm initial, final = 0.309989 5.44613e-05 Force max component initial, final = 0.285603 3.99626e-05 Final line search alpha, max atom move = 1 3.99626e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3315 | 0.3315 | 0.3315 | 0.0 | 81.44 Neigh | 0.029127 | 0.029127 | 0.029127 | 0.0 | 7.16 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 3.00 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.10 Other | | 0.03372 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1005490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005490 -389.51027 -389.51027 148.86661 85.15214 62.110624 299.33707 -389.51027 0 1005500 -389.51078 -389.51078 151.03254 120.94535 127.54193 204.61035 -389.51078 0 1005600 -389.5111 -389.5111 11.120967 3.2282654 0.58478353 29.549853 -389.5111 0 1005700 -389.51111 -389.51111 0.95955046 0.067148958 0.88023256 1.9312699 -389.51111 0 1005800 -389.51111 -389.51111 1.0352412 1.9218105 0.70676671 0.4771463 -389.51111 0 1005900 -389.51111 -389.51111 0.066544358 0.10546552 0.06872962 0.025437936 -389.51111 0 1006000 -389.51111 -389.51111 0.0035662385 0.0018537242 0.0033013273 0.0055436639 -389.51111 0 1006100 -389.51111 -389.51111 -6.5252042e-05 -5.3332641e-05 -6.8873949e-05 -7.3549534e-05 -389.51111 0 1006200 -389.51111 -389.51111 -3.2677767e-06 -3.1997182e-06 -3.5019459e-06 -3.1016659e-06 -389.51111 0 1006300 -389.51111 -389.51111 4.4500099e-08 1.0747786e-07 1.4617614e-08 1.1404821e-08 -389.51111 0 1006363 -389.51111 -389.51111 8.5064799e-09 9.1925107e-09 4.5088985e-09 1.1818031e-08 -389.51111 0 Loop time of 0.958529 on 1 procs for 873 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.510272844 -389.511114873 -389.511114873 Force two-norm initial, final = 0.388308 2.00694e-11 Force max component initial, final = 0.360381 1.42265e-11 Final line search alpha, max atom move = 1 1.42265e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81298 | 0.81298 | 0.81298 | 0.0 | 84.82 Neigh | 0.034268 | 0.034268 | 0.034268 | 0.0 | 3.58 Comm | 0.027481 | 0.027481 | 0.027481 | 0.0 | 2.87 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.10 Other | | 0.08265 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1006363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006363 -389.46743 -389.46743 163.58609 95.703629 57.65814 337.39651 -389.46743 0 1006400 -389.46837 -389.46837 -11.405701 -8.1711724 10.37808 -36.424011 -389.46837 0 1006500 -389.46847 -389.46847 -0.43154487 0.03650637 -3.8592789 2.5281379 -389.46847 0 1006600 -389.46848 -389.46848 0.1115087 0.25562452 0.081712494 -0.0028109019 -389.46848 0 1006700 -389.46848 -389.46848 -0.04456529 -0.044671152 -0.043833227 -0.045191492 -389.46848 0 1006800 -389.46848 -389.46848 -0.014849922 0.051072885 -0.06143474 -0.034187912 -389.46848 0 1006900 -389.46848 -389.46848 0.00035185369 0.0003059722 0.00046634992 0.00028323896 -389.46848 0 1007000 -389.46848 -389.46848 -6.3488735e-07 -4.1056941e-06 7.169044e-07 1.4841277e-06 -389.46848 0 1007100 -389.46848 -389.46848 9.1142559e-09 4.508437e-08 6.5186085e-09 -2.4260211e-08 -389.46848 0 1007149 -389.46848 -389.46848 1.4352744e-08 2.4568587e-08 1.2872073e-08 5.617572e-09 -389.46848 0 Loop time of 0.890645 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467434739 -389.468476261 -389.468476261 Force two-norm initial, final = 0.434072 4.3293e-11 Force max component initial, final = 0.40629 2.95917e-11 Final line search alpha, max atom move = 1 2.95917e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75604 | 0.75604 | 0.75604 | 0.0 | 84.89 Neigh | 0.031438 | 0.031438 | 0.031438 | 0.0 | 3.53 Comm | 0.025185 | 0.025185 | 0.025185 | 0.0 | 2.83 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.10 Other | | 0.07695 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1007149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007149 -389.4289 -389.4289 165.11832 94.309011 49.890399 351.15553 -389.4289 0 1007200 -389.42991 -389.42991 -18.473531 -32.93137 0.145174 -22.634397 -389.42991 0 1007300 -389.42998 -389.42998 0.6267495 0.40428887 0.24622747 1.2297322 -389.42998 0 1007400 -389.42998 -389.42998 -0.067701016 -0.11867498 0.074502503 -0.15893057 -389.42998 0 1007500 -389.42998 -389.42998 -0.1333748 -0.14027061 -0.1315344 -0.12831938 -389.42998 0 1007600 -389.42998 -389.42998 0.0090923952 0.006927797 0.0096188315 0.010730557 -389.42998 0 1007700 -389.42998 -389.42998 0.00074186098 0.00074122994 0.00078409663 0.00070025638 -389.42998 0 1007800 -389.42998 -389.42998 7.3222214e-06 -2.1395713e-06 6.5763688e-06 1.7529867e-05 -389.42998 0 1007900 -389.42998 -389.42998 -1.7159649e-07 4.5289036e-08 -2.4121488e-07 -3.1886361e-07 -389.42998 0 1007946 -389.42998 -389.42998 2.809681e-10 -3.3491924e-09 -7.6268326e-12 4.1997236e-09 -389.42998 0 Loop time of 0.883429 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 = -389.428900444 -389.429984087 -389.429984087 Force two-norm initial, final = 0.447361 1.53014e-11 Force max component initial, final = 0.422963 5.05776e-12 Final line search alpha, max atom move = 1 5.05776e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74688 | 0.74688 | 0.74688 | 0.0 | 84.54 Neigh | 0.035025 | 0.035025 | 0.035025 | 0.0 | 3.96 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 2.84 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.10 Other | | 0.07539 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 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 : 1007946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007946 -389.3976 -389.3976 154.01984 80.165822 40.709038 341.18465 -389.3976 0 1008000 -389.3985 -389.3985 -3.572106 -3.6025336 -3.7476851 -3.3660994 -389.3985 0 1008100 -389.39855 -389.39855 0.050523486 0.094055341 -0.11140648 0.1689216 -389.39855 0 1008200 -389.39855 -389.39855 -0.14617992 -0.15969894 -0.14426348 -0.13457736 -389.39855 0 1008300 -389.39855 -389.39855 -0.10323214 -0.097663462 -0.1131373 -0.09889567 -389.39855 0 1008389 -389.39855 -389.39855 -0.00042830662 -4.0072411e-05 -0.00076539264 -0.00047945482 -389.39855 0 Loop time of 0.489776 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 = -389.397596685 -389.398553628 -389.398553628 Force two-norm initial, final = 0.429183 2.59347e-06 Force max component initial, final = 0.41106 9.22554e-07 Final line search alpha, max atom move = 1 9.22554e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41153 | 0.41153 | 0.41153 | 0.0 | 84.02 Neigh | 0.022366 | 0.022366 | 0.022366 | 0.0 | 4.57 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 2.87 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.09 Other | | 0.04131 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1008389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008389 -389.37513 -389.37513 134.96238 57.903653 34.112133 312.87137 -389.37513 0 1008400 -389.37553 -389.37553 -147.25702 -87.97364 -120.74916 -233.04827 -389.37553 0 1008500 -389.37584 -389.37584 -9.130037 -15.658343 -0.4981383 -11.233629 -389.37584 0 1008600 -389.37585 -389.37585 0.080139524 0.095704062 0.080317555 0.064396954 -389.37585 0 1008700 -389.37585 -389.37585 0.02145422 -0.0037373722 0.04055451 0.027545523 -389.37585 0 1008800 -389.37585 -389.37585 -0.049767938 -0.037927675 -0.070094972 -0.041281167 -389.37585 0 1008900 -389.37585 -389.37585 0.00021063346 0.0001485725 0.00027166098 0.00021166689 -389.37585 0 1008942 -389.37585 -389.37585 6.6887556e-05 0.00035851899 -5.0007744e-05 -0.00010784858 -389.37585 0 Loop time of 0.611703 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37512586 -389.375851034 -389.375851034 Force two-norm initial, final = 0.388377 4.58784e-07 Force max component initial, final = 0.377043 4.32147e-07 Final line search alpha, max atom move = 1 4.32147e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50871 | 0.50871 | 0.50871 | 0.0 | 83.16 Neigh | 0.033364 | 0.033364 | 0.033364 | 0.0 | 5.45 Comm | 0.017933 | 0.017933 | 0.017933 | 0.0 | 2.93 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05101 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1008942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008942 -389.36204 -389.36204 110.33273 30.156353 30.526673 270.31517 -389.36204 0 1009000 -389.36246 -389.36246 10.637819 8.2048065 10.209601 13.499049 -389.36246 0 1009100 -389.36251 -389.36251 -0.15950282 -1.2329042 0.67460996 0.079785788 -389.36251 0 1009200 -389.36251 -389.36251 0.10770472 0.51049152 -0.25224218 0.064864812 -389.36251 0 1009300 -389.36251 -389.36251 -0.18667623 -0.20130862 -0.15931448 -0.19940559 -389.36251 0 1009400 -389.36251 -389.36251 0.0077789062 0.0075158372 0.0080565471 0.0077643342 -389.36251 0 1009443 -389.36251 -389.36251 -0.00032035226 0.00069370307 -0.0008288012 -0.00082595866 -389.36251 0 Loop time of 0.567941 on 1 procs for 501 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 = -389.362042178 -389.362511586 -389.362511586 Force two-norm initial, final = 0.331531 2.16524e-06 Force max component initial, final = 0.325832 9.99328e-07 Final line search alpha, max atom move = 1 9.99328e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46734 | 0.46734 | 0.46734 | 0.0 | 82.29 Neigh | 0.035157 | 0.035157 | 0.035157 | 0.0 | 6.19 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 2.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04787 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1009443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009443 -389.35808 -389.35808 82.209528 -0.570151 29.031938 218.1668 -389.35808 0 1009500 -389.35833 -389.35833 -10.536977 10.796215 -31.591883 -10.815265 -389.35833 0 1009600 -389.35835 -389.35835 -0.47656473 -1.6652326 -0.25180501 0.48734344 -389.35835 0 1009700 -389.35835 -389.35835 -0.34450863 -0.2339839 -0.15460295 -0.64493903 -389.35835 0 1009800 -389.35835 -389.35835 -0.10702191 -0.87311672 -0.39347261 0.94552359 -389.35835 0 1009900 -389.35835 -389.35835 0.18915157 0.32348517 -0.0047559921 0.24872551 -389.35835 0 1010000 -389.35835 -389.35835 0.12496509 0.038520576 -0.015837478 0.35221219 -389.35835 0 1010100 -389.35835 -389.35835 0.03696863 -0.022679245 0.13216592 0.0014192114 -389.35835 0 1010200 -389.35835 -389.35835 -0.0062927575 -0.0062956088 -0.0059364045 -0.0066462591 -389.35835 0 1010266 -389.35835 -389.35835 0.0011771869 0.00038751357 0.0035123302 -0.00036828314 -389.35835 0 Loop time of 0.870236 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 = -389.358082852 -389.358348332 -389.358348332 Force two-norm initial, final = 0.266562 4.29448e-06 Force max component initial, final = 0.263022 4.23535e-06 Final line search alpha, max atom move = 1 4.23535e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75455 | 0.75455 | 0.75455 | 0.0 | 86.71 Neigh | 0.011473 | 0.011473 | 0.011473 | 0.0 | 1.32 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 2.82 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.10 Other | | 0.07861 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1010266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010266 -389.36237 -389.36237 52.725975 -31.181382 27.962581 161.39673 -389.36237 0 1010300 -389.36251 -389.36251 -6.8745619 -7.1681781 -6.6422448 -6.8132629 -389.36251 0 1010400 -389.36253 -389.36253 0.29050845 0.17200228 0.41806658 0.28145649 -389.36253 0 1010500 -389.36253 -389.36253 0.16437431 0.29658702 0.10073818 0.09579774 -389.36253 0 1010600 -389.36253 -389.36253 0.32957948 0.13392439 0.077615201 0.77719885 -389.36253 0 1010696 -389.36253 -389.36253 -0.00011304279 -0.006422985 0.0048255362 0.0012583204 -389.36253 0 Loop time of 0.472822 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362373792 -389.362527047 -389.362527047 Force two-norm initial, final = 0.203162 1.33015e-05 Force max component initial, final = 0.194607 7.74603e-06 Final line search alpha, max atom move = 1 7.74603e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39852 | 0.39852 | 0.39852 | 0.0 | 84.29 Neigh | 0.018383 | 0.018383 | 0.018383 | 0.0 | 3.89 Comm | 0.013923 | 0.013923 | 0.013923 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.09 Other | | 0.04146 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1010696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010696 -389.37351 -389.37351 24.517869 -57.838931 26.322544 105.06999 -389.37351 0 1010700 -389.37354 -389.37354 -51.529555 -114.28741 -64.808218 24.506959 -389.37354 0 1010800 -389.37364 -389.37364 -0.23748419 -0.55408738 -0.065033897 -0.09333129 -389.37364 0 1010900 -389.37364 -389.37364 0.018997683 0.010927263 -0.16934316 0.21540895 -389.37364 0 1011000 -389.37364 -389.37364 0.00045837837 0.0064663157 -0.0079239369 0.0028327562 -389.37364 0 1011100 -389.37364 -389.37364 -2.0050052e-08 -1.1432829e-07 5.8214224e-08 -4.0360927e-09 -389.37364 0 1011200 -389.37364 -389.37364 -7.1931582e-10 -7.0125638e-08 5.6185404e-08 1.1782287e-08 -389.37364 0 1011241 -389.37364 -389.37364 1.1310985e-08 1.6599049e-08 7.8884657e-09 9.4454393e-09 -389.37364 0 Loop time of 0.587771 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373510951 -389.373636662 -389.373636662 Force two-norm initial, final = 0.152778 2.73977e-11 Force max component initial, final = 0.126701 2.00195e-11 Final line search alpha, max atom move = 1 2.00195e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50771 | 0.50771 | 0.50771 | 0.0 | 86.38 Neigh | 0.0078549 | 0.0078549 | 0.0078549 | 0.0 | 1.34 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 2.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.10 Other | | 0.05444 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1011241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011241 -389.38949 -389.38949 0.83739087 -76.420246 24.997231 53.935188 -389.38949 0 1011300 -389.38963 -389.38963 -1.3310936 0.16910127 -3.8268201 -0.33556209 -389.38963 0 1011400 -389.38963 -389.38963 -0.061869612 -0.037068532 -0.013922533 -0.13461777 -389.38963 0 1011500 -389.38963 -389.38963 -0.0050547015 -0.21897624 0.029356544 0.1744556 -389.38963 0 1011600 -389.38963 -389.38963 0.00014323446 0.0036468884 -0.0022680363 -0.00094914867 -389.38963 0 1011700 -389.38963 -389.38963 3.7643957e-06 -0.00040318565 0.00038102037 3.3458467e-05 -389.38963 0 1011800 -389.38963 -389.38963 1.2126031e-07 -1.0069335e-06 1.7840268e-06 -4.1331244e-07 -389.38963 0 1011900 -389.38963 -389.38963 -7.271025e-10 -6.2587212e-08 -1.2931801e-07 1.8972392e-07 -389.38963 0 1012000 -389.38963 -389.38963 -7.5249816e-09 -6.1500998e-09 -9.0755591e-09 -7.349286e-09 -389.38963 0 1012083 -389.38963 -389.38963 -3.7846765e-10 -2.6632417e-09 2.7053121e-09 -1.1774733e-09 -389.38963 0 Loop time of 0.909836 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389487678 -389.389628366 -389.389628366 Force two-norm initial, final = 0.124707 5.07973e-12 Force max component initial, final = 0.0921559 3.26217e-12 Final line search alpha, max atom move = 1 3.26217e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79541 | 0.79541 | 0.79541 | 0.0 | 87.42 Neigh | 0.0056543 | 0.0056543 | 0.0056543 | 0.0 | 0.62 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 2.76 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.10 Other | | 0.08257 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1012083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012083 -389.4076 -389.4076 -16.882756 -86.25286 24.409688 11.194906 -389.4076 0 1012100 -389.40775 -389.40775 0.54463693 -0.83132508 0.541754 1.9234819 -389.40775 0 1012200 -389.40775 -389.40775 0.084646793 0.11450128 0.14584085 -0.0064017527 -389.40775 0 1012300 -389.40775 -389.40775 0.0061576738 0.0015558925 0.01556684 0.0013502894 -389.40775 0 1012400 -389.40775 -389.40775 0.001044209 -0.00053504997 0.0023500644 0.0013176127 -389.40775 0 1012500 -389.40775 -389.40775 2.8082324e-06 -1.5139977e-05 7.2175108e-06 1.6347163e-05 -389.40775 0 1012600 -389.40775 -389.40775 5.8243926e-08 5.2135673e-08 5.8429031e-08 6.4167074e-08 -389.40775 0 1012642 -389.40775 -389.40775 4.7416516e-08 1.26603e-07 1.740783e-08 -1.7612874e-09 -389.40775 0 Loop time of 0.608693 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 = -389.407602408 -389.407752678 -389.407752678 Force two-norm initial, final = 0.117775 1.54686e-10 Force max component initial, final = 0.104013 1.52687e-10 Final line search alpha, max atom move = 1 1.52687e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53059 | 0.53059 | 0.53059 | 0.0 | 87.17 Neigh | 0.0050249 | 0.0050249 | 0.0050249 | 0.0 | 0.83 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 2.77 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.05549 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1012642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012642 -389.42448 -389.42448 -25.708766 -85.177268 26.083406 -18.032436 -389.42448 0 1012700 -389.42461 -389.42461 0.49114091 0.66286968 0.10835563 0.70219741 -389.42461 0 1012800 -389.42461 -389.42461 0.14732858 -0.0081890184 0.18050435 0.2696704 -389.42461 0 1012900 -389.42461 -389.42461 0.11081121 0.02320473 0.10891079 0.20031812 -389.42461 0 1013000 -389.42461 -389.42461 0.010289509 -0.034647293 0.021127887 0.044387932 -389.42461 0 1013028 -389.42461 -389.42461 0.12321656 0.14161202 0.11929749 0.10874016 -389.42461 0 Loop time of 0.371667 on 1 procs for 386 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424482774 -389.424606573 -389.424606573 Force two-norm initial, final = 0.116328 0.000260994 Force max component initial, final = 0.102712 0.000170778 Final line search alpha, max atom move = 1 0.000170778 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32675 | 0.32675 | 0.32675 | 0.0 | 87.91 Neigh | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.53 Comm | 0.010096 | 0.010096 | 0.010096 | 0.0 | 2.72 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.09 Other | | 0.03245 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1013028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013028 -389.4363 -389.4363 -22.352381 -70.873227 31.902895 -28.086811 -389.4363 0 1013100 -389.43636 -389.43636 -1.3088797 -1.254733 -1.6715183 -1.0003879 -389.43636 0 1013200 -389.43636 -389.43636 0.066699213 -0.22015077 0.17612532 0.24412309 -389.43636 0 1013300 -389.43636 -389.43636 0.14939614 -0.14123076 0.36702459 0.22239459 -389.43636 0 1013400 -389.43636 -389.43636 -0.10334549 -0.087651488 -0.11638016 -0.10600483 -389.43636 0 1013500 -389.43636 -389.43636 0.0012023061 0.0013150996 0.0013650712 0.00092674742 -389.43636 0 1013600 -389.43636 -389.43636 2.930807e-05 -2.8009817e-05 1.2770182e-05 0.00010316384 -389.43636 0 1013700 -389.43636 -389.43636 1.6929207e-06 1.7480992e-06 1.5892082e-06 1.7414548e-06 -389.43636 0 1013800 -389.43636 -389.43636 2.4600566e-09 3.3047031e-09 -5.6019667e-09 9.6774335e-09 -389.43636 0 1013880 -389.43636 -389.43636 -8.2561431e-10 -1.0103108e-09 -2.5920747e-10 -1.2073246e-09 -389.43636 0 Loop time of 0.896634 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436295582 -389.436357449 -389.436357449 Force two-norm initial, final = 0.102926 4.92823e-12 Force max component initial, final = 0.0854597 1.45578e-12 Final line search alpha, max atom move = 1 1.45578e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78913 | 0.78913 | 0.78913 | 0.0 | 88.01 Neigh | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.14 Comm | 0.024351 | 0.024351 | 0.024351 | 0.0 | 2.72 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.08081 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013880 -389.43911 -389.43911 -8.1680139 -47.664906 41.831742 -18.670877 -389.43911 0 1013900 -389.43912 -389.43912 0.3983039 0.54822798 0.1335186 0.51316512 -389.43912 0 1014000 -389.43912 -389.43912 0.025749968 0.063463553 0.12356856 -0.10978221 -389.43912 0 1014100 -389.43912 -389.43912 0.043538164 -0.018506624 0.10728069 0.041840423 -389.43912 0 1014200 -389.43912 -389.43912 0.077283492 0.0349902 0.10679308 0.090067193 -389.43912 0 1014300 -389.43912 -389.43912 -1.5196385e-05 -0.00013199165 0.00025535906 -0.00016895656 -389.43912 0 1014400 -389.43912 -389.43912 1.6437713e-07 3.1684152e-07 8.9622211e-07 -7.1993223e-07 -389.43912 0 1014500 -389.43912 -389.43912 5.4579652e-08 6.7539781e-08 6.9129718e-08 2.7069458e-08 -389.43912 0 1014600 -389.43912 -389.43912 2.8137475e-09 -1.5051306e-08 -4.4559029e-09 2.7948451e-08 -389.43912 0 1014641 -389.43912 -389.43912 1.3440962e-09 4.0859601e-10 -3.3594601e-09 6.9831526e-09 -389.43912 0 Loop time of 0.800433 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439108261 -389.439116562 -389.439116562 Force two-norm initial, final = 0.079898 9.42551e-12 Force max component initial, final = 0.0574727 8.4201e-12 Final line search alpha, max atom move = 1 8.4201e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70435 | 0.70435 | 0.70435 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 2.75 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.07309 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014641 -389.42937 -389.42937 15.212867 -20.742098 56.292901 10.087797 -389.42937 0 1014700 -389.42941 -389.42941 -0.19434502 -0.041535293 -0.38660466 -0.15489511 -389.42941 0 1014800 -389.42941 -389.42941 -0.40254832 -0.29757038 -0.074811098 -0.83526349 -389.42941 0 1014900 -389.42941 -389.42941 -0.075100748 -0.10010154 -0.053818117 -0.071382585 -389.42941 0 1015000 -389.42941 -389.42941 -0.00050132781 0.02300904 0.045852503 -0.070365527 -389.42941 0 1015100 -389.42941 -389.42941 4.6450826e-06 -3.0736419e-05 -2.6364283e-05 7.1035949e-05 -389.42941 0 1015200 -389.42941 -389.42941 -7.352562e-09 6.3692284e-09 -2.364061e-08 -4.7863041e-09 -389.42941 0 1015219 -389.42941 -389.42941 4.1585545e-09 7.5977689e-08 -5.6075667e-08 -7.4263592e-09 -389.42941 0 Loop time of 0.593389 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429373876 -389.429413641 -389.429413641 Force two-norm initial, final = 0.0765529 1.23478e-10 Force max component initial, final = 0.0678751 9.16174e-11 Final line search alpha, max atom move = 1 9.16174e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52198 | 0.52198 | 0.52198 | 0.0 | 87.97 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.13 Comm | 0.016231 | 0.016231 | 0.016231 | 0.0 | 2.74 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.05368 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015219 -389.40448 -389.40448 44.898263 3.0329433 74.778974 56.882872 -389.40448 0 1015300 -389.40473 -389.40473 -16.538999 -19.874021 -11.770418 -17.972558 -389.40473 0 1015400 -389.40473 -389.40473 -0.0046042144 -0.10919148 -0.029751795 0.12513063 -389.40473 0 1015500 -389.40473 -389.40473 2.687066e-05 -0.00051155834 -0.00026413213 0.00085630246 -389.40473 0 1015575 -389.40473 -389.40473 -4.4488014e-08 1.3718398e-06 -1.3495901e-06 -1.5571372e-07 -389.40473 0 Loop time of 0.38057 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.404476709 -389.404733267 -389.404733267 Force two-norm initial, final = 0.125679 1.51541e-08 Force max component initial, final = 0.090167 2.70845e-09 Final line search alpha, max atom move = 0.5 1.35422e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32957 | 0.32957 | 0.32957 | 0.0 | 86.60 Neigh | 0.0055285 | 0.0055285 | 0.0055285 | 0.0 | 1.45 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 2.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.10 Other | | 0.03441 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1015575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015575 -389.36327 -389.36327 78.077247 17.564477 96.339989 120.32728 -389.36327 0 1015600 -389.364 -389.364 -39.462512 -51.23487 -47.840477 -19.312189 -389.364 0 1015700 -389.36404 -389.36404 -0.22379916 -0.14635612 -0.40958149 -0.11545988 -389.36404 0 1015800 -389.36404 -389.36404 -0.0057632995 -0.015821614 0.006878022 -0.0083463066 -389.36404 0 1015900 -389.36404 -389.36404 0.001572903 -0.00032203558 0.0024276023 0.0026131423 -389.36404 0 1016000 -389.36404 -389.36404 1.3805313e-07 1.0859105e-07 -1.0460244e-07 4.101708e-07 -389.36404 0 1016013 -389.36404 -389.36404 -1.8985767e-07 -1.6185183e-07 -4.4088263e-08 -3.6363291e-07 -389.36404 0 Loop time of 0.489575 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363267447 -389.364042985 -389.364042985 Force two-norm initial, final = 0.207815 1.72942e-09 Force max component initial, final = 0.1451 4.38507e-10 Final line search alpha, max atom move = 1 4.38507e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41386 | 0.41386 | 0.41386 | 0.0 | 84.54 Neigh | 0.017144 | 0.017144 | 0.017144 | 0.0 | 3.50 Comm | 0.014291 | 0.014291 | 0.014291 | 0.0 | 2.92 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.10 Other | | 0.04368 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1016013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016013 -389.30657 -389.30657 118.84932 33.780817 120.09895 202.6682 -389.30657 0 1016100 -389.3083 -389.3083 2.9036997 4.5724539 1.0269673 3.111678 -389.3083 0 1016200 -389.30832 -389.30832 -0.8654882 -2.9315383 -0.1540054 0.48907909 -389.30832 0 1016300 -389.30832 -389.30832 -0.95266435 -0.93608504 -1.8289104 -0.092997605 -389.30832 0 1016400 -389.30832 -389.30832 -0.034701635 -0.014412674 -0.023902698 -0.065789533 -389.30832 0 1016500 -389.30832 -389.30832 0.0033655068 0.0044829072 0.0036086357 0.0020049774 -389.30832 0 1016516 -389.30832 -389.30832 0.00017300965 -0.0001576321 0.00028102843 0.00039563262 -389.30832 0 Loop time of 0.562338 on 1 procs for 503 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306569557 -389.308317552 -389.308317552 Force two-norm initial, final = 0.314799 1.25382e-06 Force max component initial, final = 0.244429 4.77159e-07 Final line search alpha, max atom move = 1 4.77159e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46195 | 0.46195 | 0.46195 | 0.0 | 82.15 Neigh | 0.034122 | 0.034122 | 0.034122 | 0.0 | 6.07 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 3.13 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.04806 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1016516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016516 -389.23779 -389.23779 171.97021 69.316841 144.48834 302.10545 -389.23779 0 1016600 -389.24108 -389.24108 18.402174 71.180089 -28.271565 12.297998 -389.24108 0 1016700 -389.24113 -389.24113 -1.3449698 -0.48425429 -3.1320565 -0.41859857 -389.24113 0 1016800 -389.24113 -389.24113 -0.76731735 -0.51461703 -0.87284167 -0.91449334 -389.24113 0 1016900 -389.24113 -389.24113 -0.69750248 -1.0402738 -0.47540595 -0.57682767 -389.24113 0 1017000 -389.24113 -389.24113 0.086985324 0.28603455 0.031717608 -0.056796185 -389.24113 0 1017100 -389.24113 -389.24113 4.0047811e-06 0.0003024046 0.00066428576 -0.00095467601 -389.24113 0 1017200 -389.24113 -389.24113 -1.1395593e-05 2.4369678e-06 8.2370139e-06 -4.486076e-05 -389.24113 0 1017300 -389.24113 -389.24113 3.9167532e-08 1.3086417e-07 -9.0900709e-08 7.7539137e-08 -389.24113 0 1017400 -389.24113 -389.24113 -3.4270622e-11 -2.2194687e-09 5.3107698e-10 1.5855798e-09 -389.24113 0 1017432 -389.24113 -389.24113 -1.0687769e-09 -1.3670841e-09 -8.1494392e-10 -1.0243026e-09 -389.24113 0 Loop time of 0.96754 on 1 procs for 916 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 = -389.237792371 -389.24113462 -389.24113462 Force two-norm initial, final = 0.445781 2.57603e-12 Force max component initial, final = 0.364443 1.65009e-12 Final line search alpha, max atom move = 1 1.65009e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83433 | 0.83433 | 0.83433 | 0.0 | 86.23 Neigh | 0.019515 | 0.019515 | 0.019515 | 0.0 | 2.02 Comm | 0.027249 | 0.027249 | 0.027249 | 0.0 | 2.82 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.10 Other | | 0.08526 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1017432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017432 -389.16337 -389.16337 232.85086 122.50957 166.35948 409.68353 -389.16337 0 1017500 -389.16881 -389.16881 -30.718977 18.864282 -44.562143 -66.459071 -389.16881 0 1017600 -389.16898 -389.16898 1.2899085 -4.4479119 3.1127375 5.2049001 -389.16898 0 1017700 -389.16898 -389.16898 1.3780297 0.48100144 2.3833198 1.2697678 -389.16898 0 1017800 -389.16898 -389.16898 0.0065580161 0.41368331 0.25220364 -0.64621291 -389.16898 0 1017900 -389.16898 -389.16898 -0.0027828932 0.017949658 -0.022078939 -0.0042193985 -389.16898 0 1018000 -389.16898 -389.16898 0.0012408694 0.0014104471 0.0010265085 0.0012856527 -389.16898 0 1018100 -389.16898 -389.16898 -7.7417107e-05 -0.00023228395 -0.00017931956 0.00017935219 -389.16898 0 1018200 -389.16898 -389.16898 -1.5917231e-06 -1.6320094e-06 -1.6342166e-06 -1.5089435e-06 -389.16898 0 1018300 -389.16898 -389.16898 -1.7448746e-10 4.4181622e-09 -4.5571096e-09 -3.8451498e-10 -389.16898 0 1018387 -389.16898 -389.16898 -2.3120923e-10 -1.5765603e-09 1.0543295e-09 -1.7139693e-10 -389.16898 0 Loop time of 0.996197 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163370911 -389.168981719 -389.168981719 Force two-norm initial, final = 0.5906 3.18575e-12 Force max component initial, final = 0.494402 1.90395e-12 Final line search alpha, max atom move = 1 1.90395e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84467 | 0.84467 | 0.84467 | 0.0 | 84.79 Neigh | 0.035955 | 0.035955 | 0.035955 | 0.0 | 3.61 Comm | 0.028591 | 0.028591 | 0.028591 | 0.0 | 2.87 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.08579 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1018387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018387 -389.09242 -389.09242 294.27905 188.23248 181.65657 512.9481 -389.09242 0 1018400 -389.09859 -389.09859 84.542918 32.886092 39.463584 181.27908 -389.09859 0 1018500 -389.10064 -389.10064 -32.835998 -39.573887 -50.137374 -8.7967342 -389.10064 0 1018600 -389.10074 -389.10074 -4.3254492 -5.2741233 -1.1742018 -6.5280223 -389.10074 0 1018700 -389.10074 -389.10074 -0.26869627 0.00038078951 -0.67183163 -0.13463796 -389.10074 0 1018800 -389.10074 -389.10074 0.021574233 0.020052955 0.050307142 -0.0056373977 -389.10074 0 1018900 -389.10074 -389.10074 1.182788e-05 8.4584034e-06 -0.00014732881 0.00017435405 -389.10074 0 1019000 -389.10074 -389.10074 3.8208417e-07 3.293916e-07 3.9513076e-07 4.2173016e-07 -389.10074 0 1019100 -389.10074 -389.10074 -1.483462e-08 -1.5628268e-08 -1.6996906e-08 -1.1878687e-08 -389.10074 0 1019181 -389.10074 -389.10074 2.5520901e-10 -4.6698341e-09 1.7080835e-09 3.7273776e-09 -389.10074 0 Loop time of 0.924783 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 = -389.092421704 -389.100742872 -389.100742872 Force two-norm initial, final = 0.733502 1.07357e-11 Force max component initial, final = 0.619351 5.64339e-12 Final line search alpha, max atom move = 1 5.64339e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75592 | 0.75592 | 0.75592 | 0.0 | 81.74 Neigh | 0.060605 | 0.060605 | 0.060605 | 0.0 | 6.55 Comm | 0.028275 | 0.028275 | 0.028275 | 0.0 | 3.06 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.07897 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 125 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019181 -389.03514 -389.03514 346.62803 258.13058 186.07249 595.68101 -389.03514 0 1019200 -389.04367 -389.04367 -168.46207 47.800518 -220.54426 -332.64248 -389.04367 0 1019300 -389.04577 -389.04577 -2.9746539 -5.8971103 -1.147795 -1.8790563 -389.04577 0 1019400 -389.04586 -389.04586 0.65054484 1.2431598 -0.052781314 0.76125602 -389.04586 0 1019500 -389.04586 -389.04586 -0.018703302 -1.6766344 -3.6902957 5.3108201 -389.04586 0 1019600 -389.04587 -389.04587 -0.22526196 -0.25977908 -0.27068857 -0.14531822 -389.04587 0 1019700 -389.04587 -389.04587 -0.065692641 -0.13867729 -0.099724149 0.04132352 -389.04587 0 1019800 -389.04587 -389.04587 0.03119831 0.049223631 0.051607493 -0.0072361949 -389.04587 0 1019807 -389.04587 -389.04587 -0.0086709946 0.032613502 0.01433092 -0.072957405 -389.04587 0 Loop time of 0.711336 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035140889 -389.045865763 -389.045865763 Force two-norm initial, final = 0.852931 0.000103726 Force max component initial, final = 0.719759 8.81558e-05 Final line search alpha, max atom move = 1 8.81558e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57637 | 0.57637 | 0.57637 | 0.0 | 81.03 Neigh | 0.053923 | 0.053923 | 0.053923 | 0.0 | 7.58 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 3.03 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.05864 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 111 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 : 1019807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019807 -388.99955 -388.99955 378.19484 318.65545 176.61614 639.31292 -388.99955 0 1019900 -389.0109 -389.0109 -27.572628 10.778743 -43.403052 -50.093577 -389.0109 0 1020000 -389.01115 -389.01115 0.45282725 -5.0977224 7.3195703 -0.86336621 -389.01115 0 1020100 -389.01115 -389.01115 0.025297811 0.14766238 -0.19047765 0.11870871 -389.01115 0 1020200 -389.01115 -389.01115 0.13226739 0.21587627 0.15301337 0.027912526 -389.01115 0 1020300 -389.01115 -389.01115 -0.014679635 0.0039191425 -0.039290653 -0.0086673955 -389.01115 0 1020400 -389.01115 -389.01115 6.1418564e-05 5.7966762e-05 7.095174e-05 5.5337189e-05 -389.01115 0 1020500 -389.01115 -389.01115 -2.9733082e-07 -2.9296099e-07 -3.2468774e-07 -2.7434373e-07 -389.01115 0 1020582 -389.01115 -389.01115 -1.9502616e-08 -1.364656e-08 -1.8619458e-08 -2.6241831e-08 -389.01115 0 Loop time of 0.872559 on 1 procs for 775 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 = -388.999545285 -389.011153051 -389.011153051 Force two-norm initial, final = 0.922737 5.69614e-11 Force max component initial, final = 0.773154 3.17363e-11 Final line search alpha, max atom move = 1 3.17363e-11 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71764 | 0.71764 | 0.71764 | 0.0 | 82.25 Neigh | 0.054127 | 0.054127 | 0.054127 | 0.0 | 6.20 Comm | 0.026216 | 0.026216 | 0.026216 | 0.0 | 3.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.09 Other | | 0.0736 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1020582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020582 -389.01392 -389.01392 -72.104729 -21.83784 -68.709917 -125.76643 -389.01392 0 1020600 -389.01414 -389.01414 -10.924444 -2.3052907 -13.933725 -16.534316 -389.01414 0 1020700 -389.01424 -389.01424 2.8792776 2.3750716 1.5951406 4.6676207 -389.01424 0 1020800 -389.01424 -389.01424 -0.010548556 0.18765902 -0.20826298 -0.011041714 -389.01424 0 1020900 -389.01424 -389.01424 -0.0082463124 -0.0081843556 -0.0090314899 -0.0075230915 -389.01424 0 1021000 -389.01424 -389.01424 -7.9045906e-09 2.4561229e-07 1.72625e-07 -4.4195107e-07 -389.01424 0 1021100 -389.01424 -389.01424 9.1767412e-08 -1.6116967e-08 2.5003636e-07 4.1382844e-08 -389.01424 0 1021200 -389.01424 -389.01424 -1.8767087e-08 -2.0550907e-08 -1.5913101e-08 -1.9837254e-08 -389.01424 0 1021225 -389.01424 -389.01424 -2.5981463e-09 -3.8231466e-09 -1.1899678e-09 -2.7813245e-09 -389.01424 0 Loop time of 0.682327 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013920233 -389.014243584 -389.014243584 Force two-norm initial, final = 0.178894 7.91529e-12 Force max component initial, final = 0.15224 4.62688e-12 Final line search alpha, max atom move = 1 4.62688e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58381 | 0.58381 | 0.58381 | 0.0 | 85.56 Neigh | 0.01973 | 0.01973 | 0.01973 | 0.0 | 2.89 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 2.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.10 Other | | 0.05885 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021225 -388.98753 -388.98753 372.11569 347.98948 146.80752 621.55008 -388.98753 0 1021300 -388.99752 -388.99752 27.27149 43.625936 27.206761 10.981773 -388.99752 0 1021400 -388.9977 -388.9977 2.1186608 3.8390929 2.6163076 -0.099418215 -388.9977 0 1021500 -388.9977 -388.9977 1.6913185 3.3426245 0.25680991 1.4745209 -388.9977 0 1021600 -388.9977 -388.9977 -0.3291219 0.50202003 -2.5701023 1.0807166 -388.9977 0 1021700 -388.9977 -388.9977 -0.0083678323 -0.047830012 0.096490534 -0.073764019 -388.9977 0 1021800 -388.9977 -388.9977 -4.6818605e-05 -4.4796575e-05 0.0006861166 -0.00078177584 -388.9977 0 1021900 -388.9977 -388.9977 -3.2335518e-06 2.570943e-05 2.1673075e-05 -5.7083161e-05 -388.9977 0 1022000 -388.9977 -388.9977 8.5134571e-08 -4.7568206e-07 -2.6943455e-07 1.0005203e-06 -388.9977 0 1022011 -388.9977 -388.9977 -6.1440326e-08 3.3490575e-08 -1.9178504e-07 -2.6026513e-08 -388.9977 0 Loop time of 0.891709 on 1 procs for 786 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 = -388.987526521 -388.997703965 -388.997703965 Force two-norm initial, final = 0.907335 2.40786e-10 Force max component initial, final = 0.752254 2.32358e-10 Final line search alpha, max atom move = 1 2.32358e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73792 | 0.73792 | 0.73792 | 0.0 | 82.75 Neigh | 0.051567 | 0.051567 | 0.051567 | 0.0 | 5.78 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 2.93 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.07506 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 106 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 : 1022011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022011 -388.99103 -388.99103 345.19605 350.94605 117.25535 567.38676 -388.99103 0 1022100 -388.99847 -388.99847 -25.644286 -12.462281 -37.07923 -27.391346 -388.99847 0 1022200 -388.99854 -388.99854 -1.3729363 0.29579657 -2.3243318 -2.0902736 -388.99854 0 1022300 -388.99854 -388.99854 -1.3685413 -2.3407488 -1.2540529 -0.51082237 -388.99854 0 1022400 -388.99854 -388.99854 -0.019075502 0.030134407 0.00077375935 -0.088134673 -388.99854 0 1022500 -388.99854 -388.99854 0.0013005524 0.019731373 0.015667024 -0.03149674 -388.99854 0 1022600 -388.99854 -388.99854 6.7613893e-06 -5.2268084e-05 1.0428866e-05 6.2123385e-05 -388.99854 0 1022700 -388.99854 -388.99854 -4.9015425e-06 -1.0311944e-05 -4.5637052e-06 1.7102128e-07 -388.99854 0 1022800 -388.99854 -388.99854 -1.2839391e-07 -1.7143397e-07 -5.9332488e-08 -1.5441527e-07 -388.99854 0 1022833 -388.99854 -388.99854 1.8008166e-09 4.4405011e-10 2.0381326e-09 2.9202672e-09 -388.99854 0 Loop time of 0.911677 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991025596 -388.998544298 -388.998544298 Force two-norm initial, final = 0.841267 5.93436e-12 Force max component initial, final = 0.687319 3.53759e-12 Final line search alpha, max atom move = 1 3.53759e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76076 | 0.76076 | 0.76076 | 0.0 | 83.45 Neigh | 0.044983 | 0.044983 | 0.044983 | 0.0 | 4.93 Comm | 0.026665 | 0.026665 | 0.026665 | 0.0 | 2.92 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.10 Other | | 0.07816 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1022833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022833 -389.00551 -389.00551 294.67478 321.93241 85.392189 476.69975 -389.00551 0 1022900 -389.01001 -389.01001 19.31081 20.498449 -14.540532 51.974512 -389.01001 0 1023000 -389.01015 -389.01015 -0.31363281 -0.55002376 1.1147744 -1.5056491 -389.01015 0 1023100 -389.01016 -389.01016 0.43976769 0.46635149 0.42791174 0.42503985 -389.01016 0 1023200 -389.01016 -389.01016 0.016151276 0.23429192 -0.22000673 0.034168641 -389.01016 0 1023300 -389.01016 -389.01016 -0.00062580648 -0.00067581197 -0.00079460625 -0.00040700121 -389.01016 0 1023400 -389.01016 -389.01016 4.2907141e-05 5.1668099e-05 3.8989227e-05 3.8064097e-05 -389.01016 0 1023500 -389.01016 -389.01016 -2.1513572e-07 -3.937935e-07 3.0218094e-07 -5.5379459e-07 -389.01016 0 1023600 -389.01016 -389.01016 -1.2606978e-09 -4.7547395e-09 -2.6345851e-09 3.6072312e-09 -389.01016 0 1023607 -389.01016 -389.01016 -8.0252311e-10 -4.3475828e-09 -7.5819864e-09 9.5219999e-09 -389.01016 0 Loop time of 0.898096 on 1 procs for 774 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 = -389.00550786 -389.010161035 -389.010161035 Force two-norm initial, final = 0.719862 1.65861e-11 Force max component initial, final = 0.577905 1.15437e-11 Final line search alpha, max atom move = 1 1.15437e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73728 | 0.73728 | 0.73728 | 0.0 | 82.09 Neigh | 0.054838 | 0.054838 | 0.054838 | 0.0 | 6.11 Comm | 0.027235 | 0.027235 | 0.027235 | 0.0 | 3.03 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.09 Other | | 0.07773 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 108 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 : 1023607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023607 -389.02341 -389.02341 229.80885 268.33159 55.124458 365.97051 -389.02341 0 1023700 -389.02582 -389.02582 -3.1393309 -7.2841404 -9.9643564 7.8305042 -389.02582 0 1023800 -389.02585 -389.02585 0.076934955 0.474616 -0.22818592 -0.015625214 -389.02585 0 1023900 -389.02585 -389.02585 0.0063360944 0.10602261 -0.053001638 -0.034012684 -389.02585 0 1024000 -389.02585 -389.02585 -0.41661533 -0.36070008 -0.47211034 -0.41703558 -389.02585 0 1024100 -389.02585 -389.02585 0.018368884 0.019401513 0.018019248 0.017685893 -389.02585 0 1024200 -389.02585 -389.02585 1.8022201e-05 -1.89749e-05 2.2380648e-05 5.0660855e-05 -389.02585 0 1024300 -389.02585 -389.02585 5.06014e-06 5.0595613e-06 6.1153578e-06 4.0055009e-06 -389.02585 0 1024400 -389.02585 -389.02585 -6.4105173e-08 -1.1693745e-07 -4.5326184e-08 -3.0051886e-08 -389.02585 0 1024500 -389.02585 -389.02585 -9.0055216e-09 -2.4946688e-08 7.3651722e-09 -9.4350488e-09 -389.02585 0 1024551 -389.02585 -389.02585 1.9104608e-09 3.354638e-09 1.0209647e-09 1.3557797e-09 -389.02585 0 Loop time of 1.05174 on 1 procs for 944 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 = -389.023410006 -389.025852356 -389.025852356 Force two-norm initial, final = 0.564608 4.67696e-12 Force max component initial, final = 0.443928 4.07013e-12 Final line search alpha, max atom move = 1 4.07013e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88429 | 0.88429 | 0.88429 | 0.0 | 84.08 Neigh | 0.04459 | 0.04459 | 0.04459 | 0.0 | 4.24 Comm | 0.030839 | 0.030839 | 0.030839 | 0.0 | 2.93 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.10 Other | | 0.09079 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 91 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 : 1024551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024551 -389.03919 -389.03919 157.80314 198.04822 27.697441 247.66375 -389.03919 0 1024600 -389.04013 -389.04013 2.8161521 0.92348132 21.577568 -14.052593 -389.04013 0 1024700 -389.04022 -389.04022 -0.089406493 -2.7218949 2.6624414 -0.20876594 -389.04022 0 1024800 -389.04022 -389.04022 1.087633 0.49535969 0.5142544 2.2532848 -389.04022 0 1024900 -389.04022 -389.04022 0.86339908 0.63362973 -0.16102339 2.1175909 -389.04022 0 1025000 -389.04022 -389.04022 -0.024948915 -0.020075029 -0.034250313 -0.020521404 -389.04022 0 1025094 -389.04022 -389.04022 -4.8908709e-05 -0.0014041915 0.0013667188 -0.00010925348 -389.04022 0 Loop time of 0.617937 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 = -389.039186793 -389.040222646 -389.040222646 Force two-norm initial, final = 0.392574 2.39997e-06 Force max component initial, final = 0.300546 1.70421e-06 Final line search alpha, max atom move = 1 1.70421e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50665 | 0.50665 | 0.50665 | 0.0 | 81.99 Neigh | 0.039658 | 0.039658 | 0.039658 | 0.0 | 6.42 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 3.02 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.10 Other | | 0.05226 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1025094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025094 -389.04928 -389.04928 85.990066 121.30373 3.703428 132.96305 -389.04928 0 1025100 -389.04944 -389.04944 -68.028035 -35.181522 -157.4726 -11.429985 -389.04944 0 1025200 -389.04956 -389.04956 2.2777405 3.0354033 4.1629415 -0.36512327 -389.04956 0 1025300 -389.04957 -389.04957 0.9222243 -0.14407588 0.68594603 2.2248027 -389.04957 0 1025400 -389.04957 -389.04957 1.4126466 2.4835274 0.44352052 1.3108918 -389.04957 0 1025500 -389.04957 -389.04957 2.5232314 0.79876452 2.388566 4.3823637 -389.04957 0 1025600 -389.04957 -389.04957 0.46974275 -0.12880088 0.70788094 0.83014817 -389.04957 0 1025700 -389.04957 -389.04957 0.58470284 0.54329534 1.070555 0.1402582 -389.04957 0 1025800 -389.04957 -389.04957 0.036373899 -0.1545626 0.20561847 0.058065826 -389.04957 0 1025900 -389.04957 -389.04957 0.0021503783 0.010829103 -0.003760064 -0.00061790411 -389.04957 0 1026000 -389.04957 -389.04957 0.00079798858 0.0020787941 -3.7554761e-05 0.00035272637 -389.04957 0 1026100 -389.04957 -389.04957 8.298505e-05 0.00013958334 4.4731708e-05 6.46401e-05 -389.04957 0 1026121 -389.04957 -389.04957 6.9922462e-07 -3.1996115e-05 6.411838e-06 2.768195e-05 -389.04957 0 Loop time of 1.04069 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04928232 -389.049571994 -389.049571994 Force two-norm initial, final = 0.221657 5.93416e-08 Force max component initial, final = 0.161397 3.88398e-08 Final line search alpha, max atom move = 1 3.88398e-08 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90411 | 0.90411 | 0.90411 | 0.0 | 86.88 Neigh | 0.015507 | 0.015507 | 0.015507 | 0.0 | 1.49 Comm | 0.029004 | 0.029004 | 0.029004 | 0.0 | 2.79 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.10 Other | | 0.0908 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 1026121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026121 -389.05182 -389.05182 17.316908 43.918743 -17.734199 25.766179 -389.05182 0 1026200 -389.05184 -389.05184 -0.19255148 -0.47699518 -0.2342932 0.13363395 -389.05184 0 1026300 -389.05184 -389.05184 -0.0034982712 -0.050423761 0.021377538 0.018551409 -389.05184 0 1026400 -389.05184 -389.05184 -3.8534049e-05 -0.00010332309 -4.1624915e-05 2.9345861e-05 -389.05184 0 1026500 -389.05184 -389.05184 -2.9520602e-05 -3.6970376e-05 -2.4020416e-05 -2.7571013e-05 -389.05184 0 1026551 -389.05184 -389.05184 2.5821534e-09 -1.461393e-07 -2.8284862e-07 4.3673438e-07 -389.05184 0 Loop time of 0.463441 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051823086 -389.051835407 -389.051835407 Force two-norm initial, final = 0.0658456 6.65549e-10 Force max component initial, final = 0.053318 5.30204e-10 Final line search alpha, max atom move = 1 5.30204e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40607 | 0.40607 | 0.40607 | 0.0 | 87.62 Neigh | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.51 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 2.74 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.04173 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1026551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026551 -389.04635 -389.04635 -49.70693 -33.356436 -38.319915 -77.444438 -389.04635 0 1026600 -389.04645 -389.04645 1.4587546 0.63970152 1.3027506 2.4338118 -389.04645 0 1026700 -389.04645 -389.04645 0.31973459 0.35170853 0.2368362 0.37065903 -389.04645 0 1026800 -389.04645 -389.04645 -0.0013520652 -0.0021707922 -0.00049598621 -0.001389417 -389.04645 0 1026900 -389.04645 -389.04645 -0.00021204377 -0.0024859147 0.00062204973 0.0012277337 -389.04645 0 1027000 -389.04645 -389.04645 -1.6622667e-06 -1.3113861e-06 -1.9332498e-06 -1.7421641e-06 -389.04645 0 1027100 -389.04645 -389.04645 1.0780965e-09 2.8058272e-09 2.9701201e-09 -2.5416578e-09 -389.04645 0 1027136 -389.04645 -389.04645 -2.6329497e-09 -4.271881e-09 -9.2387155e-10 -2.7030966e-09 -389.04645 0 Loop time of 0.640626 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046354269 -389.046451942 -389.046451942 Force two-norm initial, final = 0.114509 9.4924e-12 Force max component initial, final = 0.0940213 5.18584e-12 Final line search alpha, max atom move = 1 5.18584e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55262 | 0.55262 | 0.55262 | 0.0 | 86.26 Neigh | 0.012419 | 0.012419 | 0.012419 | 0.0 | 1.94 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 2.81 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.05685 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1027136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027136 -389.03378 -389.03378 -117.0593 -110.35947 -59.78453 -181.03391 -389.03378 0 1027200 -389.03432 -389.03432 -5.1298365 -9.304673 -7.9695441 1.8847076 -389.03432 0 1027300 -389.03433 -389.03433 -0.22907588 -0.074638595 -0.17076139 -0.44182766 -389.03433 0 1027400 -389.03433 -389.03433 -0.16290321 0.094818955 -0.15738161 -0.42614697 -389.03433 0 1027500 -389.03433 -389.03433 -0.059658551 -0.019639091 -0.0756402 -0.083696361 -389.03433 0 1027600 -389.03433 -389.03433 -0.03236071 -0.030877805 -0.037116085 -0.029088241 -389.03433 0 1027700 -389.03433 -389.03433 -3.2132753e-06 -2.8376953e-05 0.00013416952 -0.0001154324 -389.03433 0 1027800 -389.03433 -389.03433 -7.8445211e-06 -6.4583214e-06 -8.3057088e-06 -8.7695331e-06 -389.03433 0 1027900 -389.03433 -389.03433 -5.3091955e-10 -4.6926415e-09 -1.3066467e-08 1.616635e-08 -389.03433 0 1028000 -389.03433 -389.03433 -2.3815051e-10 -1.6599736e-09 -6.6475126e-10 1.6102734e-09 -389.03433 0 1028001 -389.03433 -389.03433 7.8245687e-09 8.2673718e-09 7.9043879e-09 7.3019463e-09 -389.03433 0 Loop time of 0.962737 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033775132 -389.034334781 -389.034334781 Force two-norm initial, final = 0.272153 1.68106e-11 Force max component initial, final = 0.219766 1.00346e-11 Final line search alpha, max atom move = 1 1.00346e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82284 | 0.82284 | 0.82284 | 0.0 | 85.47 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 2.77 Comm | 0.0272 | 0.0272 | 0.0272 | 0.0 | 2.83 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.10 Other | | 0.08489 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 55 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 : 1028001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028001 -389.01647 -389.01647 -185.57512 -185.77776 -83.270193 -287.6774 -389.01647 0 1028100 -389.01797 -389.01797 -3.4800155 -2.9910295 -3.464388 -3.984629 -389.01797 0 1028200 -389.01799 -389.01799 -0.91751398 -1.1289262 -0.42944052 -1.1941752 -389.01799 0 1028300 -389.01799 -389.01799 -0.77457789 -0.82428625 -1.1509444 -0.34850304 -389.01799 0 1028400 -389.01799 -389.01799 -0.17452376 0.11140419 -0.040905812 -0.59406966 -389.01799 0 1028500 -389.01799 -389.01799 -0.0092049514 -0.0022918092 -0.017326598 -0.0079964473 -389.01799 0 1028600 -389.01799 -389.01799 -1.2121842e-05 -9.2025237e-06 -1.3984438e-05 -1.3178564e-05 -389.01799 0 1028700 -389.01799 -389.01799 1.4734843e-08 1.2129676e-08 1.3858116e-08 1.8216737e-08 -389.01799 0 1028774 -389.01799 -389.01799 -4.1262598e-09 -7.385666e-10 -8.5015703e-09 -3.1386425e-09 -389.01799 0 Loop time of 0.875913 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016465219 -389.017992492 -389.017992492 Force two-norm initial, final = 0.435319 1.7555e-11 Force max component initial, final = 0.349156 1.03142e-11 Final line search alpha, max atom move = 1 1.03142e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74399 | 0.74399 | 0.74399 | 0.0 | 84.94 Neigh | 0.028821 | 0.028821 | 0.028821 | 0.0 | 3.29 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 2.88 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.10 Other | | 0.07684 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1028774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028774 -388.99857 -388.99857 -254.21591 -255.15024 -108.87847 -398.61904 -388.99857 0 1028800 -389.00124 -389.00124 19.683227 -0.065250262 36.766956 22.347975 -389.00124 0 1028900 -389.00177 -389.00177 -3.3052416 10.9068 -13.145132 -7.6773924 -389.00177 0 1029000 -389.00181 -389.00181 0.21277253 0.97500234 -0.5913301 0.25464535 -389.00181 0 1029100 -389.00181 -389.00181 0.855827 0.85108401 0.68833439 1.0280626 -389.00181 0 1029200 -389.00182 -389.00182 0.0044614587 0.0026151741 -0.0083702944 0.019139496 -389.00182 0 1029300 -389.00182 -389.00182 0.034987598 0.029769856 0.037965379 0.03722756 -389.00182 0 1029400 -389.00182 -389.00182 0.05937312 0.031434279 0.058676817 0.088008263 -389.00182 0 1029500 -389.00182 -389.00182 0.0039787553 0.014611153 0.031276884 -0.033951771 -389.00182 0 1029554 -389.00182 -389.00182 -5.9975312e-06 0.0003500966 -0.0004235242 5.5435003e-05 -389.00182 0 Loop time of 0.88792 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998569132 -389.001815273 -389.001815273 Force two-norm initial, final = 0.600066 1.33954e-06 Force max component initial, final = 0.483641 5.13542e-07 Final line search alpha, max atom move = 1 5.13542e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72453 | 0.72453 | 0.72453 | 0.0 | 81.60 Neigh | 0.060742 | 0.060742 | 0.060742 | 0.0 | 6.84 Comm | 0.02691 | 0.02691 | 0.02691 | 0.0 | 3.03 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.07471 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 122 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 : 1029554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029554 -388.98645 -388.98645 -322.6851 -314.82807 -137.37002 -515.8572 -388.98645 0 1029600 -388.9919 -388.9919 59.074672 -9.0546938 28.859088 157.41962 -388.9919 0 1029700 -388.99248 -388.99248 0.34617346 0.91434808 0.35304108 -0.22886878 -388.99248 0 1029800 -388.99251 -388.99251 -0.065947752 -0.48537187 0.39638472 -0.10885611 -388.99251 0 1029900 -388.99251 -388.99251 -0.18141185 -0.27498352 -0.1459167 -0.12333533 -388.99251 0 1030000 -388.99251 -388.99251 -0.1415143 -0.18092444 -0.028415368 -0.2152031 -388.99251 0 1030100 -388.99251 -388.99251 -6.5196181e-05 -3.3894757e-05 -1.228156e-07 -0.00016157097 -388.99251 0 1030200 -388.99251 -388.99251 -4.4212906e-06 -3.0984117e-06 2.8851471e-06 -1.3050607e-05 -388.99251 0 1030258 -388.99251 -388.99251 2.3931744e-10 -2.5574773e-08 5.0773969e-08 -2.4481244e-08 -388.99251 0 Loop time of 0.809229 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 = -388.98644823 -388.992509849 -388.992509849 Force two-norm initial, final = 0.766274 1.23894e-10 Force max component initial, final = 0.625561 6.1519e-11 Final line search alpha, max atom move = 1 6.1519e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6671 | 0.6671 | 0.6671 | 0.0 | 82.44 Neigh | 0.049083 | 0.049083 | 0.049083 | 0.0 | 6.07 Comm | 0.023967 | 0.023967 | 0.023967 | 0.0 | 2.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.09 Other | | 0.06817 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 93 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 : 1030258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030258 -388.989 -388.989 -385.77387 -357.2989 -167.09435 -632.92835 -388.989 0 1030300 -388.99719 -388.99719 41.430667 -3.1530048 109.96793 17.47708 -388.99719 0 1030400 -388.99838 -388.99838 18.620797 -14.128831 31.486554 38.504669 -388.99838 0 1030500 -388.99896 -388.99896 7.362171 12.658667 -1.6313759 11.059222 -388.99896 0 1030600 -388.99897 -388.99897 2.1756795 4.5755915 1.7499367 0.20151046 -388.99897 0 1030700 -388.99897 -388.99897 0.034703107 0.11958399 -0.30394464 0.28846997 -388.99897 0 1030800 -388.99898 -388.99898 -0.18059699 -0.028968097 -0.18099295 -0.33182992 -388.99898 0 1030900 -388.99898 -388.99898 -0.07991176 0.046584648 -0.092094721 -0.19422521 -388.99898 0 1031000 -388.99898 -388.99898 0.015833032 -0.041204888 0.19279173 -0.10408775 -388.99898 0 1031100 -388.99898 -388.99898 0.017442261 0.019516927 0.017280017 0.015529839 -388.99898 0 1031110 -388.99898 -388.99898 1.9868951e-06 7.0865022e-05 -3.8392499e-05 -2.6511838e-05 -388.99898 0 Loop time of 1.04639 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988999387 -388.998975459 -388.998975459 Force two-norm initial, final = 0.92306 5.99249e-07 Force max component initial, final = 0.766963 1.13836e-07 Final line search alpha, max atom move = 1 1.13836e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82685 | 0.82685 | 0.82685 | 0.0 | 79.02 Neigh | 0.099849 | 0.099849 | 0.099849 | 0.0 | 9.54 Comm | 0.032507 | 0.032507 | 0.032507 | 0.0 | 3.11 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.09 Other | | 0.08599 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031110 -389.01629 -389.01629 -432.69391 -371.00544 -193.49689 -733.5794 -389.01629 0 1031200 -389.02989 -389.02989 -0.87299696 -4.43742 0.35254147 1.4658876 -389.02989 0 1031300 -389.03008 -389.03008 0.8216192 3.495146 -3.4055382 2.3752497 -389.03008 0 1031400 -389.03009 -389.03009 0.86126265 0.76318716 1.073798 0.74680282 -389.03009 0 1031500 -389.03009 -389.03009 0.21075954 1.0465618 -0.25276613 -0.16151702 -389.03009 0 1031600 -389.03009 -389.03009 -0.015526295 -0.061405498 -0.024153593 0.038980207 -389.03009 0 1031700 -389.03009 -389.03009 0.038417165 0.048210967 0.018736354 0.048304174 -389.03009 0 1031800 -389.03009 -389.03009 -0.0012326373 -0.0013931752 -0.0013843874 -0.00092034939 -389.03009 0 1031850 -389.03009 -389.03009 -4.2949327e-06 4.4132197e-05 -5.2489443e-05 -4.5275519e-06 -389.03009 0 Loop time of 0.82549 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 = -389.016288146 -389.030089058 -389.030089058 Force two-norm initial, final = 1.04677 1.75045e-07 Force max component initial, final = 0.888059 6.34644e-08 Final line search alpha, max atom move = 1 6.34644e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68713 | 0.68713 | 0.68713 | 0.0 | 83.24 Neigh | 0.044241 | 0.044241 | 0.044241 | 0.0 | 5.36 Comm | 0.024218 | 0.024218 | 0.024218 | 0.0 | 2.93 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.10 Other | | 0.06897 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1031850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031850 -389.07457 -389.07457 -449.66661 -347.56334 -209.14959 -792.28689 -389.07457 0 1031900 -389.08858 -389.08858 107.29891 -181.57917 380.05046 123.42543 -389.08858 0 1032000 -389.08982 -389.08982 0.75949168 1.6968344 -0.050697817 0.63233848 -389.08982 0 1032100 -389.08983 -389.08983 -0.27157472 -0.68202934 -0.0049749453 -0.12771987 -389.08983 0 1032200 -389.08983 -389.08983 -0.015838729 -0.0049105178 0.0014204176 -0.044026088 -389.08983 0 1032238 -389.08983 -389.08983 -0.025403142 0.021113311 -0.083164566 -0.01415817 -389.08983 0 Loop time of 0.473049 on 1 procs for 388 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 = -389.074568701 -389.08983315 -389.08983315 Force two-norm initial, final = 1.10495 0.000138086 Force max component initial, final = 0.958027 0.000100442 Final line search alpha, max atom move = 1 0.000100442 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36459 | 0.36459 | 0.36459 | 0.0 | 77.07 Neigh | 0.055329 | 0.055329 | 0.055329 | 0.0 | 11.70 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 3.25 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.03728 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1032238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032238 -389.16024 -389.16024 -429.80639 -291.7633 -207.62939 -790.02648 -389.16024 0 1032300 -389.17283 -389.17283 -11.707222 -3.3484679 1.2385669 -33.011764 -389.17283 0 1032400 -389.17374 -389.17374 -0.48499867 -0.47229483 -0.56551223 -0.41718894 -389.17374 0 1032500 -389.17375 -389.17375 -1.2807762 -0.35057277 -2.232 -1.2597558 -389.17375 0 1032600 -389.17375 -389.17375 -0.77145956 -1.1750309 -0.30378298 -0.83556475 -389.17375 0 1032700 -389.17375 -389.17375 -0.51901982 -0.56069156 -0.29560509 -0.70076282 -389.17375 0 1032800 -389.17375 -389.17375 -0.090603719 -0.23005512 -0.12034247 0.078586427 -389.17375 0 1032900 -389.17375 -389.17375 -0.15966443 -0.32021141 0.19959031 -0.35837219 -389.17375 0 1032990 -389.17375 -389.17375 0.0079168695 0.020560663 -0.029729705 0.032919651 -389.17375 0 Loop time of 0.876755 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 = -389.16023953 -389.173752298 -389.173752298 Force two-norm initial, final = 1.0782 6.3043e-05 Force max component initial, final = 0.95419 3.97672e-05 Final line search alpha, max atom move = 1 3.97672e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7366 | 0.7366 | 0.7366 | 0.0 | 84.01 Neigh | 0.039195 | 0.039195 | 0.039195 | 0.0 | 4.47 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 2.87 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.10 Other | | 0.07481 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1032990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032990 -389.26091 -389.26091 -381.50429 -223.45649 -189.14887 -731.9075 -389.26091 0 1033000 -389.26733 -389.26733 430.61291 264.00897 220.89325 806.93652 -389.26733 0 1033100 -389.27097 -389.27097 7.0462513 5.8879534 8.2196278 7.0311728 -389.27097 0 1033200 -389.271 -389.271 -0.65797422 -1.5582821 0.21162611 -0.62726663 -389.271 0 1033300 -389.271 -389.271 -0.091722704 0.19630483 -0.28488048 -0.18659246 -389.271 0 1033400 -389.271 -389.271 0.030035651 0.032841812 0.024327599 0.032937542 -389.271 0 1033500 -389.271 -389.271 0.022035482 0.033493103 0.017088243 0.015525099 -389.271 0 1033600 -389.271 -389.271 0.0013922839 0.0012177285 0.001746494 0.0012126291 -389.271 0 1033700 -389.271 -389.271 0.00012132766 0.0002030517 -8.3490375e-05 0.00024442166 -389.271 0 1033800 -389.271 -389.271 2.3703922e-08 1.9355199e-08 2.6927603e-08 2.4828966e-08 -389.271 0 1033899 -389.271 -389.271 1.7821745e-09 3.0621324e-09 2.2187765e-09 6.5614489e-11 -389.271 0 Loop time of 1.02824 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260910048 -389.270996489 -389.270996489 Force two-norm initial, final = 0.980499 1.31999e-11 Force max component initial, final = 0.883109 3.69099e-12 Final line search alpha, max atom move = 1 3.69099e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85887 | 0.85887 | 0.85887 | 0.0 | 83.53 Neigh | 0.052002 | 0.052002 | 0.052002 | 0.0 | 5.06 Comm | 0.029862 | 0.029862 | 0.029862 | 0.0 | 2.90 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.10 Other | | 0.08634 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 106 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 : 1033899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033899 -389.36246 -389.36246 -320.51448 -163.57335 -159.51102 -638.45908 -389.36246 0 1033900 -389.36264 -389.36264 115.21249 218.45224 218.05788 -90.872652 -389.36264 0 1034000 -389.36902 -389.36902 -3.0717819 11.504762 -14.029934 -6.6901733 -389.36902 0 1034100 -389.36913 -389.36913 -0.29025799 -1.0319798 0.87247526 -0.71126937 -389.36913 0 1034200 -389.36914 -389.36914 -0.30722793 -0.21038783 -1.0470864 0.3357904 -389.36914 0 1034289 -389.36914 -389.36914 0.010428455 0.011776665 0.0074154725 0.012093227 -389.36914 0 Loop time of 0.479479 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 = -389.362462173 -389.369135462 -389.369135462 Force two-norm initial, final = 0.843094 2.2373e-05 Force max component initial, final = 0.769752 1.45834e-05 Final line search alpha, max atom move = 1 1.45834e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37604 | 0.37604 | 0.37604 | 0.0 | 78.43 Neigh | 0.049304 | 0.049304 | 0.049304 | 0.0 | 10.28 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 3.16 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03848 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1034289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034289 -389.45356 -389.45356 -259.42093 -124.56233 -124.65115 -529.04931 -389.45356 0 1034300 -389.45635 -389.45635 -220.39258 -295.77532 -318.69071 -46.711701 -389.45635 0 1034400 -389.45747 -389.45747 6.4511671 11.397204 -4.0375328 11.993831 -389.45747 0 1034500 -389.45752 -389.45752 4.9750053 1.4415449 1.8418401 11.641631 -389.45752 0 1034600 -389.45754 -389.45754 3.2695169 -0.78663702 3.4350903 7.1600975 -389.45754 0 1034700 -389.45756 -389.45756 1.2487893 0.21566123 1.1030827 2.427624 -389.45756 0 1034800 -389.45756 -389.45756 0.69027349 0.50804767 0.7333776 0.8293952 -389.45756 0 1034900 -389.45756 -389.45756 0.6529365 0.999182 0.6581777 0.30144981 -389.45756 0 1035000 -389.45756 -389.45756 -2.1565383 -2.5139655 -1.8675478 -2.0881017 -389.45756 0 1035100 -389.45756 -389.45756 -0.05283339 -0.019569323 -0.0064046234 -0.13252622 -389.45756 0 1035200 -389.45756 -389.45756 0.0067860809 0.0065049707 0.005422863 0.008430409 -389.45756 0 1035300 -389.45756 -389.45756 -0.000850302 -0.00081287388 -0.00077398443 -0.0009640477 -389.45756 0 1035400 -389.45756 -389.45756 8.556251e-07 1.2925817e-05 -1.3025386e-05 2.6664443e-06 -389.45756 0 1035500 -389.45756 -389.45756 2.9491181e-10 -5.4834794e-10 -7.581854e-10 2.1912688e-09 -389.45756 0 1035524 -389.45756 -389.45756 1.8874699e-10 1.0219027e-08 -7.5628077e-09 -2.0899785e-09 -389.45756 0 Loop time of 1.39122 on 1 procs for 1235 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453557534 -389.457563364 -389.457563364 Force two-norm initial, final = 0.692065 2.07682e-11 Force max component initial, final = 0.637472 1.23058e-11 Final line search alpha, max atom move = 1 1.23058e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1467 | 1.1467 | 1.1467 | 0.0 | 82.42 Neigh | 0.085684 | 0.085684 | 0.085684 | 0.0 | 6.16 Comm | 0.041436 | 0.041436 | 0.041436 | 0.0 | 2.98 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.10 Other | | 0.1158 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035524 -389.52669 -389.52669 -202.86216 -106.91677 -88.630004 -413.03972 -389.52669 0 1035600 -389.52875 -389.52875 0.75050695 1.3315141 0.19093065 0.7290761 -389.52875 0 1035700 -389.52883 -389.52883 -0.65252135 -0.33088851 -0.76152646 -0.86514909 -389.52883 0 1035800 -389.52883 -389.52883 0.19124653 0.18329578 0.26726849 0.12317531 -389.52883 0 1035900 -389.52883 -389.52883 -0.079719709 -0.072181199 -0.11170066 -0.055277264 -389.52883 0 1036000 -389.52883 -389.52883 -0.0050355964 -0.0054883857 -0.0077145797 -0.0019038237 -389.52883 0 1036100 -389.52883 -389.52883 9.4031673e-05 -0.00018275585 5.5573656e-05 0.00040927722 -389.52883 0 1036200 -389.52883 -389.52883 6.6323057e-06 3.5291045e-06 2.5575067e-05 -9.2072542e-06 -389.52883 0 1036300 -389.52883 -389.52883 2.2030376e-09 5.5396676e-08 -1.6440951e-10 -4.8623154e-08 -389.52883 0 1036400 -389.52883 -389.52883 2.6011954e-09 5.4931313e-09 1.4573832e-08 -1.2263377e-08 -389.52883 0 1036443 -389.52883 -389.52883 1.1514649e-09 1.2965575e-09 -7.4081961e-12 2.1652454e-09 -389.52883 0 Loop time of 1.02805 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526687862 -389.528829725 -389.528829725 Force two-norm initial, final = 0.539152 4.48205e-12 Force max component initial, final = 0.497477 2.6083e-12 Final line search alpha, max atom move = 1 2.6083e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86835 | 0.86835 | 0.86835 | 0.0 | 84.47 Neigh | 0.041755 | 0.041755 | 0.041755 | 0.0 | 4.06 Comm | 0.029412 | 0.029412 | 0.029412 | 0.0 | 2.86 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.09 Other | | 0.08737 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1036443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036443 -389.57765 -389.57765 -145.5689 -93.49079 -53.304116 -289.9118 -389.57765 0 1036500 -389.57854 -389.57854 -32.34435 -23.442311 -42.839544 -30.751196 -389.57854 0 1036600 -389.57858 -389.57858 -2.9521074 -2.3290766 -0.30119182 -6.2260539 -389.57858 0 1036700 -389.57858 -389.57858 -1.0448597 -0.59110133 -0.72773113 -1.8157467 -389.57858 0 1036800 -389.57858 -389.57858 -0.23975862 3.2950761 -2.697594 -1.3167579 -389.57858 0 1036900 -389.57858 -389.57858 -0.2832122 -0.68539091 -0.26905682 0.10481114 -389.57858 0 1037000 -389.57858 -389.57858 -0.3181864 -0.593589 -0.17275796 -0.18821224 -389.57858 0 1037100 -389.57858 -389.57858 -0.048429222 -0.052382457 -0.02281905 -0.070086159 -389.57858 0 1037200 -389.57858 -389.57858 -0.0044487618 -0.035437242 0.0018010188 0.020289938 -389.57858 0 1037300 -389.57858 -389.57858 -3.2106224e-06 -3.4782714e-05 1.8414214e-05 6.7366326e-06 -389.57858 0 1037400 -389.57858 -389.57858 -2.0640743e-07 2.6366243e-07 -1.5044194e-06 6.2153472e-07 -389.57858 0 1037403 -389.57858 -389.57858 6.707482e-08 -5.3412087e-07 5.0457328e-07 2.3077205e-07 -389.57858 0 Loop time of 1.09094 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577651302 -389.578584932 -389.578584932 Force two-norm initial, final = 0.381146 1.66107e-09 Force max component initial, final = 0.349073 6.42957e-10 Final line search alpha, max atom move = 1 6.42957e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92497 | 0.92497 | 0.92497 | 0.0 | 84.79 Neigh | 0.040007 | 0.040007 | 0.040007 | 0.0 | 3.67 Comm | 0.030954 | 0.030954 | 0.030954 | 0.0 | 2.84 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.10 Other | | 0.09371 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1037403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037403 -389.60493 -389.60493 -83.446947 -67.220174 -20.050621 -163.07005 -389.60493 0 1037500 -389.60519 -389.60519 0.96753285 2.1387578 0.076806555 0.68703424 -389.60519 0 1037600 -389.60519 -389.60519 0.45459975 0.10643511 0.6316991 0.62566505 -389.60519 0 1037700 -389.60519 -389.60519 0.84635234 0.65535814 0.46575673 1.4179421 -389.60519 0 1037800 -389.60519 -389.60519 -0.24986158 -0.26977656 -0.25998277 -0.21982539 -389.60519 0 1037900 -389.60519 -389.60519 -0.10049859 -0.12317321 -0.19133819 0.013015632 -389.60519 0 1038000 -389.60519 -389.60519 -0.0053095052 0.023990656 -0.022929291 -0.016989881 -389.60519 0 1038068 -389.60519 -389.60519 -0.00084781882 0.0031559897 -0.0029475718 -0.0027518743 -389.60519 0 Loop time of 0.743745 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.60492739 -389.605186936 -389.605186936 Force two-norm initial, final = 0.21772 7.81484e-06 Force max component initial, final = 0.196307 3.79883e-06 Final line search alpha, max atom move = 1 3.79883e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64528 | 0.64528 | 0.64528 | 0.0 | 86.76 Neigh | 0.010679 | 0.010679 | 0.010679 | 0.0 | 1.44 Comm | 0.020408 | 0.020408 | 0.020408 | 0.0 | 2.74 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.10 Other | | 0.06652 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 1038068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038068 -389.60944 -389.60944 -21.33814 -32.27388 8.9779041 -40.718443 -389.60944 0 1038100 -389.60945 -389.60945 0.35945909 5.0530626 -2.9104871 -1.0641982 -389.60945 0 1038200 -389.60945 -389.60945 0.049347905 0.13495502 0.052070648 -0.038981952 -389.60945 0 1038300 -389.60945 -389.60945 0.067792855 0.07955209 0.062260806 0.061565668 -389.60945 0 1038400 -389.60945 -389.60945 0.00078751582 -8.7024547e-05 -0.0001373555 0.0025869275 -389.60945 0 1038484 -389.60945 -389.60945 7.6677308e-05 0.00080691849 0.0017085313 -0.0022854179 -389.60945 0 Loop time of 0.455661 on 1 procs for 416 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.609438119 -389.609449656 -389.609449656 Force two-norm initial, final = 0.0637937 3.64168e-06 Force max component initial, final = 0.0490122 2.75096e-06 Final line search alpha, max atom move = 1 2.75096e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39752 | 0.39752 | 0.39752 | 0.0 | 87.24 Neigh | 0.0049727 | 0.0049727 | 0.0049727 | 0.0 | 1.09 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 2.75 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.04013 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038484 -389.59421 -389.59421 36.092193 4.9370105 32.001218 71.33835 -389.59421 0 1038500 -389.59426 -389.59426 -4.8489194 -11.761587 3.2092013 -5.9943722 -389.59426 0 1038600 -389.59427 -389.59427 -0.54727776 0.705943 -1.318728 -1.0290482 -389.59427 0 1038700 -389.59428 -389.59428 0.058823227 0.16574445 0.22275867 -0.21203344 -389.59428 0 1038800 -389.59428 -389.59428 0.037186895 0.26725601 -0.053921534 -0.10177379 -389.59428 0 1038887 -389.59428 -389.59428 0.077371048 0.070304874 0.15137963 0.010428637 -389.59428 0 Loop time of 0.458016 on 1 procs for 403 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594208217 -389.594275614 -389.594275614 Force two-norm initial, final = 0.0973556 0.00020186 Force max component initial, final = 0.0858665 0.000182216 Final line search alpha, max atom move = 1 0.000182216 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38752 | 0.38752 | 0.38752 | 0.0 | 84.61 Neigh | 0.017766 | 0.017766 | 0.017766 | 0.0 | 3.88 Comm | 0.012966 | 0.012966 | 0.012966 | 0.0 | 2.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.10 Other | | 0.03923 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1038887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038887 -389.5638 -389.5638 85.703831 40.130626 47.904681 169.07619 -389.5638 0 1038900 -389.56402 -389.56402 8.5706325 8.005565 8.0659148 9.6404177 -389.56402 0 1039000 -389.56411 -389.56411 0.23623782 0.74927505 0.31041047 -0.35097207 -389.56411 0 1039100 -389.56411 -389.56411 0.31543587 0.33207885 0.56076868 0.053460088 -389.56411 0 1039200 -389.56411 -389.56411 0.30527656 0.38674408 0.20854883 0.32053676 -389.56411 0 1039300 -389.56411 -389.56411 0.13899804 -0.029988811 0.30893707 0.13804586 -389.56411 0 1039360 -389.56411 -389.56411 0.023752567 0.0051846267 0.042477768 0.023595306 -389.56411 0 Loop time of 0.530822 on 1 procs for 473 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.563795879 -389.564107427 -389.564107427 Force two-norm initial, final = 0.222174 0.000100155 Force max component initial, final = 0.203519 5.11388e-05 Final line search alpha, max atom move = 1 5.11388e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44493 | 0.44493 | 0.44493 | 0.0 | 83.82 Neigh | 0.024466 | 0.024466 | 0.024466 | 0.0 | 4.61 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 2.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.10 Other | | 0.04542 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039360 -389.52364 -389.52364 124.58702 69.425081 55.435192 248.90077 -389.52364 0 1039400 -389.52421 -389.52421 5.3526085 5.3297419 6.4385265 4.2895572 -389.52421 0 1039500 -389.52427 -389.52427 0.18518865 -0.35399428 0.50557259 0.40398764 -389.52427 0 1039600 -389.52427 -389.52427 0.65240464 1.0625631 0.17608401 0.71856681 -389.52427 0 1039700 -389.52427 -389.52427 0.24798556 0.34391954 0.15247297 0.24756417 -389.52427 0 1039800 -389.52427 -389.52427 0.0027678986 0.0017966713 -0.0030458754 0.0095528999 -389.52427 0 1039900 -389.52427 -389.52427 1.3545593e-05 -1.9125737e-05 -7.5432019e-05 0.00013519454 -389.52427 0 1040000 -389.52427 -389.52427 1.1139383e-05 -2.5385641e-05 1.2677379e-05 4.6126412e-05 -389.52427 0 1040100 -389.52427 -389.52427 -1.8526896e-06 -2.5937707e-06 -2.6033263e-06 -3.6097169e-07 -389.52427 0 1040200 -389.52427 -389.52427 -5.3174282e-09 -3.38613e-09 -5.9716684e-09 -6.5944862e-09 -389.52427 0 1040272 -389.52427 -389.52427 -2.3901128e-08 -3.426515e-08 -1.6551296e-08 -2.0886939e-08 -389.52427 0 Loop time of 1.00753 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.52363617 -389.524272294 -389.524272294 Force two-norm initial, final = 0.324611 5.28547e-11 Force max component initial, final = 0.299639 4.12576e-11 Final line search alpha, max atom move = 1 4.12576e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86008 | 0.86008 | 0.86008 | 0.0 | 85.37 Neigh | 0.030351 | 0.030351 | 0.030351 | 0.0 | 3.01 Comm | 0.028377 | 0.028377 | 0.028377 | 0.0 | 2.82 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.10 Other | | 0.08757 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1040272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040272 -389.47934 -389.47934 150.91805 90.029801 55.584326 307.14002 -389.47934 0 1040300 -389.4801 -389.4801 -0.10329963 4.3165752 -5.3198161 0.69334197 -389.4801 0 1040400 -389.48027 -389.48027 -1.1581917 -3.8240216 -2.2225356 2.5719821 -389.48027 0 1040500 -389.48027 -389.48027 -0.20730985 -0.09995212 -0.29973848 -0.22223897 -389.48027 0 1040600 -389.48027 -389.48027 -0.0051135344 -0.017935989 -0.00018361268 0.0027789989 -389.48027 0 1040700 -389.48027 -389.48027 -1.0596028e-05 -2.5098747e-05 -2.5644277e-05 1.8954941e-05 -389.48027 0 1040800 -389.48027 -389.48027 -4.7239107e-07 7.2089365e-06 -2.5323271e-06 -6.0937826e-06 -389.48027 0 1040899 -389.48027 -389.48027 -5.5567826e-09 3.2243763e-08 1.280764e-08 -6.1721751e-08 -389.48027 0 Loop time of 0.696728 on 1 procs for 627 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 = -389.47933766 -389.480274928 -389.480274928 Force two-norm initial, final = 0.398015 8.91336e-11 Force max component initial, final = 0.369816 7.43082e-11 Final line search alpha, max atom move = 1 7.43082e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59289 | 0.59289 | 0.59289 | 0.0 | 85.10 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 3.24 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.11 Other | | 0.0605 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1040899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040899 -389.43602 -389.43602 164.61853 100.69427 51.3802 341.78113 -389.43602 0 1040900 -389.43607 -389.43607 -78.072731 -116.11043 -148.72617 30.61841 -389.43607 0 1041000 -389.43713 -389.43713 0.18479106 -1.750181 -0.44239509 2.7469493 -389.43713 0 1041100 -389.43714 -389.43714 -1.7948442 -2.7232556 -1.4704024 -1.1908745 -389.43714 0 1041200 -389.43714 -389.43714 -1.3602736 -1.237923 -1.9206391 -0.92225865 -389.43714 0 1041300 -389.43715 -389.43715 1.1953083 0.52078658 1.0203673 2.0447712 -389.43715 0 1041400 -389.43715 -389.43715 0.3591663 0.19584017 0.27894059 0.60271812 -389.43715 0 1041500 -389.43715 -389.43715 0.10471714 0.15291123 -0.015750871 0.17699106 -389.43715 0 1041600 -389.43715 -389.43715 0.10048617 0.16085278 0.030175186 0.11043054 -389.43715 0 1041700 -389.43715 -389.43715 -0.0014590207 -0.0007079223 -0.0019918893 -0.0016772504 -389.43715 0 1041800 -389.43715 -389.43715 1.1437462e-06 1.1431366e-05 4.8883583e-06 -1.2888486e-05 -389.43715 0 1041900 -389.43715 -389.43715 -1.7652143e-08 3.0316543e-08 -1.1576345e-08 -7.1696626e-08 -389.43715 0 1041971 -389.43715 -389.43715 -4.0942141e-10 -1.262418e-09 3.5427191e-10 -3.2011818e-10 -389.43715 0 Loop time of 1.1274 on 1 procs for 1072 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436023326 -389.437147213 -389.437147213 Force two-norm initial, final = 0.440081 2.2725e-12 Force max component initial, final = 0.411619 1.5207e-12 Final line search alpha, max atom move = 1 1.5207e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96926 | 0.96926 | 0.96926 | 0.0 | 85.97 Neigh | 0.030483 | 0.030483 | 0.030483 | 0.0 | 2.70 Comm | 0.031336 | 0.031336 | 0.031336 | 0.0 | 2.78 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.09 Other | | 0.09504 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1041971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041971 -389.39782 -389.39782 165.90458 99.954617 45.028399 352.73072 -389.39782 0 1042000 -389.39878 -389.39878 32.122123 88.454441 -46.462318 54.374245 -389.39878 0 1042100 -389.39896 -389.39896 2.535912 3.0975869 2.9270325 1.5831165 -389.39896 0 1042200 -389.39896 -389.39896 0.0080446607 -0.093813747 -0.054050182 0.17199791 -389.39896 0 1042300 -389.39896 -389.39896 0.0036932437 0.04109147 0.033297643 -0.063309381 -389.39896 0 1042400 -389.39896 -389.39896 0.015318107 -0.080525212 0.064817723 0.061661811 -389.39896 0 1042450 -389.39896 -389.39896 0.011525109 0.015086241 0.0088429898 0.010646096 -389.39896 0 Loop time of 0.510446 on 1 procs for 479 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 = -389.397819417 -389.398960668 -389.398960668 Force two-norm initial, final = 0.450528 2.72222e-05 Force max component initial, final = 0.424915 1.81776e-05 Final line search alpha, max atom move = 1 1.81776e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42571 | 0.42571 | 0.42571 | 0.0 | 83.40 Neigh | 0.028039 | 0.028039 | 0.028039 | 0.0 | 5.49 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 2.90 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.04128 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1042450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042450 -389.36751 -389.36751 153.82264 85.26825 37.37284 338.82683 -389.36751 0 1042500 -389.36841 -389.36841 -14.696701 -36.88506 22.592821 -29.797864 -389.36841 0 1042600 -389.36848 -389.36848 0.74166182 0.38244358 0.60679476 1.2357471 -389.36848 0 1042700 -389.36848 -389.36848 0.52157528 1.1290056 0.55278637 -0.11706619 -389.36848 0 1042800 -389.36848 -389.36848 0.28405298 0.4648009 -0.047715525 0.43507355 -389.36848 0 1042900 -389.36848 -389.36848 0.00094284276 -0.0025585568 0.0032321287 0.0021549564 -389.36848 0 1043000 -389.36848 -389.36848 2.7601657e-05 2.4485434e-05 2.0950598e-05 3.7368938e-05 -389.36848 0 1043100 -389.36848 -389.36848 2.0719541e-08 -3.494395e-08 4.7121269e-07 -3.7411011e-07 -389.36848 0 1043200 -389.36848 -389.36848 -1.1965316e-07 -9.5458399e-08 -1.1513862e-07 -1.4836246e-07 -389.36848 0 1043300 -389.36848 -389.36848 -8.8015531e-09 -1.8118013e-09 -1.7874029e-08 -6.7188287e-09 -389.36848 0 1043341 -389.36848 -389.36848 1.372115e-08 1.3947732e-08 1.4977366e-08 1.2238351e-08 -389.36848 0 Loop time of 0.976019 on 1 procs for 891 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 = -389.367508029 -389.368483047 -389.368483047 Force two-norm initial, final = 0.427578 3.10027e-11 Force max component initial, final = 0.408276 1.80554e-11 Final line search alpha, max atom move = 1 1.80554e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83768 | 0.83768 | 0.83768 | 0.0 | 85.83 Neigh | 0.025941 | 0.025941 | 0.025941 | 0.0 | 2.66 Comm | 0.02736 | 0.02736 | 0.02736 | 0.0 | 2.80 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.09 Other | | 0.08392 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1043341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043341 -389.34647 -389.34647 132.59062 60.494904 31.683745 305.59322 -389.34647 0 1043400 -389.34709 -389.34709 3.6355908 28.167617 -19.966012 2.7051673 -389.34709 0 1043500 -389.34717 -389.34717 0.9684333 0.20534927 2.0383771 0.66157356 -389.34717 0 1043600 -389.34717 -389.34717 1.0358346 1.6159512 1.2875878 0.20396484 -389.34717 0 1043700 -389.34717 -389.34717 0.58314164 0.88267733 0.43818992 0.42855768 -389.34717 0 1043800 -389.34717 -389.34717 0.0016698644 -0.0013305099 0.0016423435 0.0046977596 -389.34717 0 1043900 -389.34717 -389.34717 0.001401671 0.0030939223 0.00089442005 0.00021667057 -389.34717 0 1044000 -389.34717 -389.34717 -0.00035165139 -0.00014945698 0.00067890984 -0.001584407 -389.34717 0 1044100 -389.34717 -389.34717 -0.0019062869 -0.0039915418 -0.003077431 0.0013501121 -389.34717 0 1044200 -389.34717 -389.34717 -4.0705276e-07 -2.7934463e-07 -4.2819989e-07 -5.1361376e-07 -389.34717 0 1044300 -389.34717 -389.34717 4.750906e-09 1.3777979e-08 -8.2436035e-09 8.7183422e-09 -389.34717 0 1044314 -389.34717 -389.34717 4.0941199e-09 3.4313137e-09 4.7139615e-09 4.1370845e-09 -389.34717 0 Loop time of 1.0774 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346469187 -389.347173892 -389.347173892 Force two-norm initial, final = 0.380081 1.06203e-11 Force max component initial, final = 0.368325 5.68385e-12 Final line search alpha, max atom move = 1 5.68385e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92265 | 0.92265 | 0.92265 | 0.0 | 85.64 Neigh | 0.03062 | 0.03062 | 0.03062 | 0.0 | 2.84 Comm | 0.029959 | 0.029959 | 0.029959 | 0.0 | 2.78 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.10 Other | | 0.09288 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 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 : 1044314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044314 -389.33506 -389.33506 105.97034 29.877287 29.320583 258.71314 -389.33506 0 1044400 -389.33549 -389.33549 -7.1344522 -3.5486158 -13.539628 -4.3151125 -389.33549 0 1044500 -389.33549 -389.33549 -0.32150715 -0.6073691 0.26880335 -0.62595569 -389.33549 0 1044600 -389.33549 -389.33549 -0.60552691 -0.040557315 -1.731185 -0.044838378 -389.33549 0 1044700 -389.33549 -389.33549 -0.010867124 0.0014816975 -0.010318864 -0.023764207 -389.33549 0 1044800 -389.33549 -389.33549 0.0005643248 0.00050266901 0.00058648684 0.00060381854 -389.33549 0 1044900 -389.33549 -389.33549 3.8437811e-06 2.6605189e-05 2.0670687e-05 -3.5744532e-05 -389.33549 0 1045000 -389.33549 -389.33549 3.4085102e-08 2.0966014e-08 2.7803938e-08 5.3485353e-08 -389.33549 0 1045100 -389.33549 -389.33549 1.4254013e-09 -2.070119e-09 1.0393144e-08 -4.0468216e-09 -389.33549 0 1045117 -389.33549 -389.33549 -3.066572e-09 -5.1193258e-09 -5.6460722e-10 -3.5157829e-09 -389.33549 0 Loop time of 0.854745 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335062017 -389.335490851 -389.335490851 Force two-norm initial, final = 0.317448 9.02591e-12 Force max component initial, final = 0.311892 6.17285e-12 Final line search alpha, max atom move = 1 6.17285e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73914 | 0.73914 | 0.73914 | 0.0 | 86.48 Neigh | 0.016109 | 0.016109 | 0.016109 | 0.0 | 1.88 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 2.81 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.09 Other | | 0.0745 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1045117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045117 -389.33292 -389.33292 76.025581 -3.7135311 28.965559 202.82472 -389.33292 0 1045200 -389.33314 -389.33314 -2.0524603 0.04596865 0.0046530346 -6.2080027 -389.33314 0 1045300 -389.33314 -389.33314 -0.13165354 -0.5094595 0.10042571 0.014073174 -389.33314 0 1045400 -389.33314 -389.33314 0.65877046 0.47752498 0.68421027 0.81457614 -389.33314 0 1045500 -389.33314 -389.33314 -0.43817147 -0.37670007 -0.54908908 -0.38872525 -389.33314 0 1045600 -389.33314 -389.33314 -0.33868877 -0.47275602 -0.2218972 -0.32141308 -389.33314 0 1045700 -389.33314 -389.33314 -0.0062581133 0.00093899255 -0.023583667 0.0038703345 -389.33314 0 1045745 -389.33314 -389.33314 0.0022366571 0.0040128203 0.00020671765 0.0024904335 -389.33314 0 Loop time of 0.684412 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332916008 -389.333142563 -389.333142563 Force two-norm initial, final = 0.248316 7.85189e-06 Force max component initial, final = 0.24456 4.83945e-06 Final line search alpha, max atom move = 1 4.83945e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58175 | 0.58175 | 0.58175 | 0.0 | 85.00 Neigh | 0.023309 | 0.023309 | 0.023309 | 0.0 | 3.41 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 2.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.10 Other | | 0.05891 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045745 -389.33913 -389.33913 45.154751 -36.667052 28.990721 143.14058 -389.33913 0 1045800 -389.33925 -389.33925 -0.60232705 -0.95652014 -1.0609857 0.21052472 -389.33925 0 1045900 -389.33927 -389.33927 0.010994878 0.29890681 -0.13684702 -0.12907515 -389.33927 0 1046000 -389.33927 -389.33927 0.0044823914 0.0049472889 0.0066878119 0.0018120734 -389.33927 0 1046100 -389.33927 -389.33927 -0.0125989 -0.012689909 -0.012837854 -0.012268939 -389.33927 0 1046200 -389.33927 -389.33927 1.2108735e-05 1.7666201e-05 5.7831026e-06 1.2876901e-05 -389.33927 0 1046300 -389.33927 -389.33927 -1.1952226e-08 6.1593232e-08 -5.8495071e-08 -3.8954837e-08 -389.33927 0 1046336 -389.33927 -389.33927 3.4132399e-09 -6.9858324e-09 2.3234566e-09 1.4902096e-08 -389.33927 0 Loop time of 0.663658 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 = -389.33913141 -389.339265319 -389.339265319 Force two-norm initial, final = 0.184244 2.16257e-11 Force max component initial, final = 0.172616 1.79688e-11 Final line search alpha, max atom move = 1 1.79688e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56242 | 0.56242 | 0.56242 | 0.0 | 84.75 Neigh | 0.023332 | 0.023332 | 0.023332 | 0.0 | 3.52 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 2.87 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.05813 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1046336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046336 -389.35232 -389.35232 16.777151 -63.932318 29.138528 85.125242 -389.35232 0 1046400 -389.35245 -389.35245 -0.17980531 -0.52101955 1.0210579 -1.0394543 -389.35245 0 1046500 -389.35246 -389.35246 0.031853504 0.062298232 -0.11670508 0.14996736 -389.35246 0 1046600 -389.35246 -389.35246 0.039440079 0.1485334 0.10759171 -0.13780487 -389.35246 0 1046700 -389.35246 -389.35246 -0.0037803394 -0.0041526688 -0.0027828695 -0.0044054798 -389.35246 0 1046800 -389.35246 -389.35246 0.00016822034 0.00012302723 0.00012393229 0.00025770151 -389.35246 0 1046900 -389.35246 -389.35246 -2.9198703e-08 -3.9705402e-08 -2.4502623e-08 -2.3388082e-08 -389.35246 0 1046991 -389.35246 -389.35246 6.7192313e-09 -1.6252746e-08 -1.1261331e-09 3.7536573e-08 -389.35246 0 Loop time of 0.713483 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352322248 -389.352455935 -389.352455935 Force two-norm initial, final = 0.139361 5.28132e-11 Force max component initial, final = 0.102661 4.52651e-11 Final line search alpha, max atom move = 1 4.52651e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61616 | 0.61616 | 0.61616 | 0.0 | 86.36 Neigh | 0.012874 | 0.012874 | 0.012874 | 0.0 | 1.80 Comm | 0.020074 | 0.020074 | 0.020074 | 0.0 | 2.81 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.10 Other | | 0.06356 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 27 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 : 1046991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046991 -389.3705 -389.3705 -6.727208 -82.448324 29.072839 33.193861 -389.3705 0 1047000 -389.37067 -389.37067 -8.1849644 -17.890962 -15.934706 9.2707743 -389.37067 0 1047100 -389.37067 -389.37067 0.017127023 0.010333657 0.054407719 -0.013360308 -389.37067 0 1047200 -389.37067 -389.37067 -0.0008974313 -0.028336521 0.018937824 0.0067064035 -389.37067 0 1047300 -389.37067 -389.37067 -0.0096400221 -0.015476909 -0.014160992 0.00071783519 -389.37067 0 1047400 -389.37067 -389.37067 -3.2314384e-05 -2.9280935e-05 -3.3847715e-05 -3.3814504e-05 -389.37067 0 1047500 -389.37067 -389.37067 -1.5332333e-08 -2.0273434e-08 -1.6082497e-08 -9.6410679e-09 -389.37067 0 1047555 -389.37067 -389.37067 -2.1091903e-08 -8.6947415e-08 1.6679184e-08 6.992521e-09 -389.37067 0 Loop time of 0.599184 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370502311 -389.370674907 -389.370674907 Force two-norm initial, final = 0.122686 1.08704e-10 Force max component initial, final = 0.0994349 1.04874e-10 Final line search alpha, max atom move = 1 1.04874e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52221 | 0.52221 | 0.52221 | 0.0 | 87.15 Neigh | 0.0063007 | 0.0063007 | 0.0063007 | 0.0 | 1.05 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 2.81 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.10 Other | | 0.0531 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047555 -389.39098 -389.39098 -24.400575 -91.992174 28.441854 -9.6514057 -389.39098 0 1047600 -389.39117 -389.39117 -1.1962004 -1.8005033 -0.62071988 -1.167378 -389.39117 0 1047700 -389.39118 -389.39118 -0.51127033 -0.32951924 -0.55049348 -0.65379828 -389.39118 0 1047800 -389.39118 -389.39118 -0.32166353 -0.12886991 -0.54281987 -0.29330081 -389.39118 0 1047900 -389.39118 -389.39118 -0.24863605 -0.13629301 -0.5574301 -0.052185055 -389.39118 0 1048000 -389.39118 -389.39118 0.00015668365 0.00071639522 0.00010570524 -0.00035204951 -389.39118 0 1048100 -389.39118 -389.39118 3.7107594e-07 1.5575389e-07 7.565406e-08 8.8181987e-07 -389.39118 0 1048200 -389.39118 -389.39118 -1.9922237e-08 -1.8992599e-08 -2.1414659e-08 -1.9359452e-08 -389.39118 0 1048211 -389.39118 -389.39118 -1.490296e-08 -1.3868115e-08 -1.9214977e-08 -1.1625786e-08 -389.39118 0 Loop time of 0.725211 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390978767 -389.391175222 -389.391175222 Force two-norm initial, final = 0.126855 4.61149e-11 Force max component initial, final = 0.110943 2.31701e-11 Final line search alpha, max atom move = 1 2.31701e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63492 | 0.63492 | 0.63492 | 0.0 | 87.55 Neigh | 0.0032032 | 0.0032032 | 0.0032032 | 0.0 | 0.44 Comm | 0.020332 | 0.020332 | 0.020332 | 0.0 | 2.80 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.06583 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048211 -389.41038 -389.41038 -33.398817 -90.551993 28.599637 -38.244096 -389.41038 0 1048300 -389.41055 -389.41055 -3.5474306 -5.7726072 -0.23299601 -4.6366887 -389.41055 0 1048400 -389.41055 -389.41055 -0.52897409 -0.49559668 -1.1075418 0.016216148 -389.41055 0 1048500 -389.41055 -389.41055 -0.12374048 -0.011428488 -0.042425574 -0.31736737 -389.41055 0 1048600 -389.41055 -389.41055 -0.044249856 -0.080791503 -0.10174003 0.049781964 -389.41055 0 1048700 -389.41055 -389.41055 -0.00055050734 0.0027241935 4.1874543e-05 -0.0044175901 -389.41055 0 1048800 -389.41055 -389.41055 1.127399e-05 3.5677361e-05 1.9648928e-05 -2.1504319e-05 -389.41055 0 1048900 -389.41055 -389.41055 2.2678468e-05 1.2994911e-05 2.0186299e-05 3.4854194e-05 -389.41055 0 1049000 -389.41055 -389.41055 -1.5069038e-08 -2.3242737e-08 -1.7289675e-08 -4.674701e-09 -389.41055 0 1049047 -389.41055 -389.41055 1.8362583e-09 -8.9820441e-10 2.7506216e-09 3.6563576e-09 -389.41055 0 Loop time of 0.914376 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410376163 -389.410547488 -389.410547488 Force two-norm initial, final = 0.131137 8.44956e-12 Force max component initial, final = 0.109201 4.40922e-12 Final line search alpha, max atom move = 1 4.40922e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79865 | 0.79865 | 0.79865 | 0.0 | 87.34 Neigh | 0.0056343 | 0.0056343 | 0.0056343 | 0.0 | 0.62 Comm | 0.025308 | 0.025308 | 0.025308 | 0.0 | 2.77 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.10 Other | | 0.08365 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1049047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049047 -389.42485 -389.42485 -30.458783 -76.018942 32.19469 -47.552097 -389.42485 0 1049100 -389.42495 -389.42495 -2.1464114 -2.1905153 -0.69011988 -3.5585989 -389.42495 0 1049200 -389.42495 -389.42495 -1.5482576 -2.6770113 -0.81919941 -1.1485619 -389.42495 0 1049300 -389.42495 -389.42495 -0.62622696 -0.34060621 -1.0463462 -0.49172845 -389.42495 0 1049400 -389.42495 -389.42495 1.3126481 0.98952225 1.2211304 1.7272916 -389.42495 0 1049500 -389.42495 -389.42495 0.019116847 0.017131998 0.022473742 0.017744801 -389.42495 0 1049505 -389.42495 -389.42495 -0.00071092229 -0.00041952991 -0.0011015404 -0.00061169658 -389.42495 0 Loop time of 0.484214 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424851228 -389.424948825 -389.424948825 Force two-norm initial, final = 0.119028 4.67505e-06 Force max component initial, final = 0.0916691 1.32813e-06 Final line search alpha, max atom move = 1 1.32813e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42117 | 0.42117 | 0.42117 | 0.0 | 86.98 Neigh | 0.0065162 | 0.0065162 | 0.0065162 | 0.0 | 1.35 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 2.76 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.04263 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1049505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049505 -389.43042 -389.43042 -16.258445 -52.139278 40.321905 -36.957962 -389.43042 0 1049600 -389.43045 -389.43045 -1.6831478 -0.62200324 -1.5605978 -2.8668424 -389.43045 0 1049700 -389.43045 -389.43045 -0.19651752 -0.52037193 0.099020992 -0.16820163 -389.43045 0 1049800 -389.43045 -389.43045 -0.43729908 -0.39028098 -0.77365029 -0.14796597 -389.43045 0 1049900 -389.43045 -389.43045 -0.0026176594 0.019227816 0.120302 -0.1473828 -389.43045 0 1050000 -389.43045 -389.43045 0.00010501788 0.00011497217 9.7977022e-05 0.00010210446 -389.43045 0 1050100 -389.43045 -389.43045 -5.6967185e-08 -3.145568e-07 2.3069228e-07 -8.7037032e-08 -389.43045 0 1050200 -389.43045 -389.43045 -1.2698559e-08 -1.8766009e-08 -1.8253977e-08 -1.0756904e-09 -389.43045 0 1050300 -389.43045 -389.43045 -3.4489446e-08 -1.7548162e-08 -3.8961484e-08 -4.6958692e-08 -389.43045 0 1050355 -389.43045 -389.43045 1.4096909e-08 1.760244e-08 1.4219577e-08 1.0468711e-08 -389.43045 0 Loop time of 0.877951 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430424852 -389.430446579 -389.430446579 Force two-norm initial, final = 0.0917677 3.06501e-11 Force max component initial, final = 0.0628699 2.1226e-11 Final line search alpha, max atom move = 1 2.1226e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76863 | 0.76863 | 0.76863 | 0.0 | 87.55 Neigh | 0.0049136 | 0.0049136 | 0.0049136 | 0.0 | 0.56 Comm | 0.024084 | 0.024084 | 0.024084 | 0.0 | 2.74 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.07928 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1050355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050355 -389.42347 -389.42347 7.0031708 -24.87065 53.037839 -7.1576764 -389.42347 0 1050400 -389.4235 -389.4235 -0.39241775 -0.95584979 -0.29937262 0.077969157 -389.4235 0 1050500 -389.4235 -389.4235 0.0085863046 0.12225488 -0.033370375 -0.063125587 -389.4235 0 1050600 -389.4235 -389.4235 -0.019037114 -0.017789304 -0.0094114503 -0.029910586 -389.4235 0 1050700 -389.4235 -389.4235 -0.0010109653 0.0038535484 -0.010110908 0.0032244634 -389.4235 0 1050800 -389.4235 -389.4235 -1.4176723e-05 -1.4487566e-05 -1.2795845e-05 -1.5246758e-05 -389.4235 0 1050900 -389.4235 -389.4235 5.9691975e-09 -1.1420066e-08 6.9990833e-08 -4.0663175e-08 -389.4235 0 1050964 -389.4235 -389.4235 3.7314317e-09 -2.4047414e-09 3.7019573e-09 9.8970793e-09 -389.4235 0 Loop time of 0.608403 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 = -389.423474539 -389.423497708 -389.423497708 Force two-norm initial, final = 0.0731405 1.32955e-11 Force max component initial, final = 0.0639516 1.1934e-11 Final line search alpha, max atom move = 1 1.1934e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53422 | 0.53422 | 0.53422 | 0.0 | 87.81 Neigh | 0.0027068 | 0.0027068 | 0.0027068 | 0.0 | 0.44 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 2.76 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.04 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.05383 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050964 -389.40129 -389.40129 36.395628 -1.2348846 69.948607 40.473163 -389.40129 0 1051000 -389.40149 -389.40149 0.26977645 6.4807653 -0.61853492 -5.0529011 -389.40149 0 1051100 -389.40149 -389.40149 -0.0097578703 0.061447213 -0.035125738 -0.055595086 -389.40149 0 1051186 -389.40149 -389.40149 -0.0014203359 0.0025691987 0.0025020027 -0.009332209 -389.40149 0 Loop time of 0.235987 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401288516 -389.401491201 -389.401491201 Force two-norm initial, final = 0.109146 2.89225e-05 Force max component initial, final = 0.0843432 1.12531e-05 Final line search alpha, max atom move = 1 1.12531e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2058 | 0.2058 | 0.2058 | 0.0 | 87.21 Neigh | 0.0023069 | 0.0023069 | 0.0023069 | 0.0 | 0.98 Comm | 0.0064523 | 0.0064523 | 0.0064523 | 0.0 | 2.73 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.10 Other | | 0.02114 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1051186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051186 -389.3626 -389.3626 69.648694 13.650307 90.362537 104.93324 -389.3626 0 1051200 -389.36322 -389.36322 34.332115 47.784181 26.570466 28.641698 -389.36322 0 1051300 -389.36328 -389.36328 0.061131503 0.041589378 -0.24634938 0.38815451 -389.36328 0 1051400 -389.36328 -389.36328 0.010141165 -0.0024315693 0.0048005281 0.028054536 -389.36328 0 1051500 -389.36328 -389.36328 -0.00036343624 -0.023196108 -0.0016065501 0.023712349 -389.36328 0 1051600 -389.36328 -389.36328 -0.0018483957 -0.0042816174 -0.00034296908 -0.00092060061 -389.36328 0 1051700 -389.36328 -389.36328 -4.1006219e-07 5.9859897e-07 -3.1841927e-06 1.3554072e-06 -389.36328 0 1051748 -389.36328 -389.36328 -5.3173722e-08 -5.1249561e-07 3.4679486e-07 6.1795789e-09 -389.36328 0 Loop time of 0.605649 on 1 procs for 562 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 = -389.362603242 -389.363279566 -389.363279566 Force two-norm initial, final = 0.188233 9.34051e-10 Force max component initial, final = 0.126536 6.18142e-10 Final line search alpha, max atom move = 1 6.18142e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51199 | 0.51199 | 0.51199 | 0.0 | 84.54 Neigh | 0.021836 | 0.021836 | 0.021836 | 0.0 | 3.61 Comm | 0.017669 | 0.017669 | 0.017669 | 0.0 | 2.92 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.05349 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1051748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051748 -389.30813 -389.30813 110.988 31.398253 113.2422 188.32355 -389.30813 0 1051800 -389.3097 -389.3097 -1.9062651 -4.1420113 -0.55943739 -1.0173467 -389.3097 0 1051900 -389.30972 -389.30972 -3.2308218 -1.6954961 -5.6407616 -2.3562076 -389.30972 0 1052000 -389.30972 -389.30972 -0.8684102 -0.66817628 -0.21990916 -1.7171452 -389.30972 0 1052100 -389.30972 -389.30972 -0.24001737 -0.68648623 -1.0759642 1.0423984 -389.30972 0 1052200 -389.30972 -389.30972 -0.048974484 -0.050096732 -0.050133066 -0.046693654 -389.30972 0 1052300 -389.30972 -389.30972 -0.00074195296 -0.00063767453 -0.00082308116 -0.00076510319 -389.30972 0 1052400 -389.30972 -389.30972 1.2671172e-05 -1.3309886e-05 -5.3164283e-05 0.00010448768 -389.30972 0 1052500 -389.30972 -389.30972 9.4403603e-08 -1.669677e-07 -6.0815015e-07 1.0583287e-06 -389.30972 0 1052551 -389.30972 -389.30972 2.8569055e-08 1.9785576e-08 3.1669434e-08 3.4252155e-08 -389.30972 0 Loop time of 0.853858 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308129944 -389.309721855 -389.309721855 Force two-norm initial, final = 0.295064 6.24636e-11 Force max component initial, final = 0.227124 4.13095e-11 Final line search alpha, max atom move = 1 4.13095e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73644 | 0.73644 | 0.73644 | 0.0 | 86.25 Neigh | 0.01637 | 0.01637 | 0.01637 | 0.0 | 1.92 Comm | 0.024304 | 0.024304 | 0.024304 | 0.0 | 2.85 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.0758 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1052551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052551 -389.24113 -389.24113 164.10755 67.556183 136.69409 288.07239 -389.24113 0 1052600 -389.24412 -389.24412 11.213181 11.002642 11.73085 10.906051 -389.24412 0 1052700 -389.24424 -389.24424 -0.19941302 -0.014044133 -0.47551485 -0.10868009 -389.24424 0 1052800 -389.24424 -389.24424 -0.65617182 -0.74403813 -0.56560232 -0.65887501 -389.24424 0 1052900 -389.24424 -389.24424 -0.033865092 -0.012211694 0.0090422694 -0.098425851 -389.24424 0 1052974 -389.24424 -389.24424 -0.001080356 -0.038146366 0.010577982 0.024327316 -389.24424 0 Loop time of 0.492413 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24113038 -389.244238667 -389.244238667 Force two-norm initial, final = 0.425846 6.02023e-05 Force max component initial, final = 0.347502 4.60403e-05 Final line search alpha, max atom move = 1 4.60403e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40541 | 0.40541 | 0.40541 | 0.0 | 82.33 Neigh | 0.029385 | 0.029385 | 0.029385 | 0.0 | 5.97 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 3.04 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.09 Other | | 0.04208 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1052974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052974 -389.16784 -389.16784 224.51687 120.51841 157.63545 395.39676 -389.16784 0 1053000 -389.17247 -389.17247 -33.428116 -31.348238 -34.180397 -34.755711 -389.17247 0 1053100 -389.17309 -389.17309 -2.4892598 -3.5487298 -3.72576 -0.19328969 -389.17309 0 1053200 -389.17311 -389.17311 -0.98655479 -1.2820367 -1.1816278 -0.49599984 -389.17311 0 1053300 -389.17311 -389.17311 -3.3268822 -2.3613692 -3.3833987 -4.2358789 -389.17311 0 1053400 -389.17311 -389.17311 -0.71416875 0.045881334 -0.75403551 -1.4343521 -389.17311 0 1053500 -389.17311 -389.17311 -0.27194913 -0.67184039 -0.42224614 0.27823915 -389.17311 0 1053600 -389.17311 -389.17311 -0.30345212 -0.12373852 0.21129167 -0.99790952 -389.17311 0 1053700 -389.17311 -389.17311 0.61787434 0.5260641 0.70643883 0.62112007 -389.17311 0 1053800 -389.17311 -389.17311 -0.014280303 -0.009524712 -0.0097258007 -0.023590395 -389.17311 0 1053900 -389.17311 -389.17311 1.9512605e-06 3.3973767e-06 1.6779225e-06 7.7848234e-07 -389.17311 0 1054000 -389.17311 -389.17311 -4.88649e-09 5.5455947e-08 -3.0040478e-08 -4.007494e-08 -389.17311 0 1054006 -389.17311 -389.17311 -8.2214905e-08 -3.441098e-08 -9.3557968e-08 -1.1867577e-07 -389.17311 0 Loop time of 1.15829 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167836087 -389.173113223 -389.173113223 Force two-norm initial, final = 0.570092 1.87332e-10 Force max component initial, final = 0.477137 1.43209e-10 Final line search alpha, max atom move = 1 1.43209e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97307 | 0.97307 | 0.97307 | 0.0 | 84.01 Neigh | 0.049526 | 0.049526 | 0.049526 | 0.0 | 4.28 Comm | 0.033628 | 0.033628 | 0.033628 | 0.0 | 2.90 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.09 Other | | 0.1007 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 97 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054006 -389.09712 -389.09712 285.25285 185.41726 172.16061 498.18069 -389.09712 0 1054100 -389.10494 -389.10494 -8.5570861 -8.2270533 -6.7071064 -10.737098 -389.10494 0 1054200 -389.10501 -389.10501 -0.81852349 -0.07803576 -1.2150529 -1.1624818 -389.10501 0 1054300 -389.10501 -389.10501 -0.0094979085 -0.0094906767 -0.0032018775 -0.015801171 -389.10501 0 1054400 -389.10501 -389.10501 -0.00025949283 -0.00092942421 -7.1398679e-05 0.00022234441 -389.10501 0 1054500 -389.10501 -389.10501 1.4757722e-06 1.7270379e-06 1.4411334e-06 1.2591454e-06 -389.10501 0 1054600 -389.10501 -389.10501 3.4733321e-08 3.2743976e-08 2.8917401e-08 4.2538586e-08 -389.10501 0 1054619 -389.10501 -389.10501 4.6934479e-09 7.792596e-09 1.1276704e-09 5.1600773e-09 -389.10501 0 Loop time of 0.707041 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 = -389.097124553 -389.105012057 -389.105012057 Force two-norm initial, final = 0.712244 1.27624e-11 Force max component initial, final = 0.601478 9.41623e-12 Final line search alpha, max atom move = 1 9.41623e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57382 | 0.57382 | 0.57382 | 0.0 | 81.16 Neigh | 0.051525 | 0.051525 | 0.051525 | 0.0 | 7.29 Comm | 0.021464 | 0.021464 | 0.021464 | 0.0 | 3.04 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.05943 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1054619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054619 -389.03901 -389.03901 337.14867 254.18414 176.27214 580.98975 -389.03901 0 1054700 -389.04908 -389.04908 5.2795155 4.8169071 13.994052 -2.9724128 -389.04908 0 1054800 -389.04926 -389.04926 9.6897787 3.3944964 14.146642 11.528198 -389.04926 0 1054900 -389.04927 -389.04927 0.20056936 0.38607734 0.74906873 -0.53343798 -389.04927 0 1055000 -389.04927 -389.04927 -0.01098335 -0.018621217 0.012805631 -0.027134463 -389.04927 0 1055100 -389.04927 -389.04927 -0.00013867773 -0.00022572927 -0.00010395843 -8.6345475e-05 -389.04927 0 1055200 -389.04927 -389.04927 -1.2326952e-05 -1.6842827e-05 -3.7347925e-06 -1.6403237e-05 -389.04927 0 1055300 -389.04927 -389.04927 -2.2323184e-08 -1.302885e-07 8.0558693e-08 -1.7239742e-08 -389.04927 0 1055400 -389.04927 -389.04927 3.4266232e-08 2.9315262e-08 3.3458716e-08 4.0024718e-08 -389.04927 0 1055425 -389.04927 -389.04927 -4.5223078e-09 2.7884991e-08 -2.5480093e-08 -1.5971821e-08 -389.04927 0 Loop time of 0.897859 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039012019 -389.049267152 -389.049267152 Force two-norm initial, final = 0.831645 4.97833e-11 Force max component initial, final = 0.701944 3.37208e-11 Final line search alpha, max atom move = 1 3.37208e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74665 | 0.74665 | 0.74665 | 0.0 | 83.16 Neigh | 0.048301 | 0.048301 | 0.048301 | 0.0 | 5.38 Comm | 0.026305 | 0.026305 | 0.026305 | 0.0 | 2.93 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.10 Other | | 0.07557 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 93 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 : 1055425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055425 -389.0016 -389.0016 369.03126 313.8983 167.16726 626.02822 -389.0016 0 1055500 -389.01259 -389.01259 -8.5846592 -24.727269 7.5481114 -8.5748206 -389.01259 0 1055600 -389.01283 -389.01283 -0.23603814 0.66464432 -1.1786246 -0.19413412 -389.01283 0 1055700 -389.01284 -389.01284 0.96149143 1.0320078 -0.6150473 2.4675138 -389.01284 0 1055800 -389.01284 -389.01284 0.0073629367 -0.088028781 0.10663909 0.0034784985 -389.01284 0 1055870 -389.01284 -389.01284 0.017308222 -0.015041682 0.066496272 0.00047007501 -389.01284 0 Loop time of 0.522054 on 1 procs for 445 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 = -389.001599069 -389.012836876 -389.012836876 Force two-norm initial, final = 0.903168 9.30627e-05 Force max component initial, final = 0.757004 8.04873e-05 Final line search alpha, max atom move = 1 8.04873e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41989 | 0.41989 | 0.41989 | 0.0 | 80.43 Neigh | 0.042775 | 0.042775 | 0.042775 | 0.0 | 8.19 Comm | 0.015946 | 0.015946 | 0.015946 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04285 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1055870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055870 -389.01708 -389.01708 -95.739184 -29.327122 -90.446761 -167.44367 -389.01708 0 1055900 -389.01757 -389.01757 56.474815 49.579753 56.693658 63.151033 -389.01757 0 1056000 -389.01763 -389.01763 3.1155481 4.5443183 8.9819335 -4.1796076 -389.01763 0 1056100 -389.01764 -389.01764 2.1403442 5.3640088 -0.84355543 1.9005791 -389.01764 0 1056200 -389.01765 -389.01765 2.1341266 3.9693411 -1.6216317 4.0546704 -389.01765 0 1056300 -389.01766 -389.01766 -0.46655071 -0.32687126 -0.15184031 -0.92094055 -389.01766 0 1056400 -389.01766 -389.01766 -0.3132622 -0.50960329 0.13200033 -0.56218364 -389.01766 0 1056500 -389.01766 -389.01766 -0.18497069 -0.1152626 -0.18291279 -0.25673667 -389.01766 0 1056600 -389.01766 -389.01766 0.055553991 0.020345592 0.10707658 0.0392398 -389.01766 0 1056700 -389.01766 -389.01766 -0.00053948992 0.0001021689 -0.00027675217 -0.0014438865 -389.01766 0 1056800 -389.01766 -389.01766 -5.7189401e-07 2.4671724e-06 -1.9027252e-06 -2.2801293e-06 -389.01766 0 1056900 -389.01766 -389.01766 -5.6947199e-09 1.309412e-07 -5.3766955e-08 -9.4258407e-08 -389.01766 0 1057000 -389.01766 -389.01766 2.0683875e-09 4.3900935e-09 -2.5241577e-09 4.3392266e-09 -389.01766 0 1057048 -389.01766 -389.01766 -2.5730252e-09 -4.2600025e-09 -9.7487316e-09 6.2896585e-09 -389.01766 0 Loop time of 1.3182 on 1 procs for 1178 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017076442 -389.017656372 -389.017656372 Force two-norm initial, final = 0.237641 1.50694e-11 Force max component initial, final = 0.202665 1.17973e-11 Final line search alpha, max atom move = 1 1.17973e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1048 | 1.1048 | 1.1048 | 0.0 | 83.81 Neigh | 0.061432 | 0.061432 | 0.061432 | 0.0 | 4.66 Comm | 0.038116 | 0.038116 | 0.038116 | 0.0 | 2.89 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.10 Other | | 0.1124 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 116 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 : 1057048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057048 -388.98807 -388.98807 362.05034 340.95663 136.84904 608.34536 -388.98807 0 1057100 -388.9974 -388.9974 16.935939 8.0106686 23.256113 19.541034 -388.9974 0 1057200 -388.99798 -388.99798 -2.4260763 2.7055753 -3.1428607 -6.8409435 -388.99798 0 1057300 -388.998 -388.998 3.7268542 2.6946949 2.5314618 5.954406 -388.998 0 1057400 -388.998 -388.998 -0.13090338 0.77355764 1.638686 -2.8049538 -388.998 0 1057500 -388.998 -388.998 -0.0057537426 -0.062046693 0.089745853 -0.044960388 -388.998 0 1057600 -388.998 -388.998 0.062286103 0.032881908 0.097474988 0.056501413 -388.998 0 1057700 -388.998 -388.998 -0.0037646949 0.046569701 0.048608112 -0.1064719 -388.998 0 1057748 -388.998 -388.998 -0.06931057 -0.070177589 -0.096721883 -0.041032239 -388.998 0 Loop time of 0.808643 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 = -388.988066893 -388.998001226 -388.998001226 Force two-norm initial, final = 0.886953 0.000156087 Force max component initial, final = 0.736138 0.000117162 Final line search alpha, max atom move = 1 0.000117162 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66273 | 0.66273 | 0.66273 | 0.0 | 81.96 Neigh | 0.052937 | 0.052937 | 0.052937 | 0.0 | 6.55 Comm | 0.024022 | 0.024022 | 0.024022 | 0.0 | 2.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.06805 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057748 -388.9883 -388.9883 337.96908 345.93322 109.15052 558.8235 -388.9883 0 1057800 -388.99535 -388.99535 34.162882 22.34547 38.824817 41.318358 -388.99535 0 1057900 -388.99579 -388.99579 -5.3166499 -8.4280189 -8.694961 1.1730301 -388.99579 0 1058000 -388.9958 -388.9958 2.4528939 -0.33900251 5.2178732 2.4798112 -388.9958 0 1058100 -388.9958 -388.9958 0.095273417 3.210268 -2.129448 -0.79499972 -388.9958 0 1058200 -388.9958 -388.9958 -0.088783363 -0.31040465 -0.19453507 0.23858964 -388.9958 0 1058300 -388.9958 -388.9958 -0.083978254 -0.12316898 -0.098288976 -0.030476802 -388.9958 0 1058400 -388.9958 -388.9958 -0.0027989386 -0.0044022333 -0.0056362844 0.0016417019 -388.9958 0 1058500 -388.9958 -388.9958 3.8187835e-06 -4.0000741e-05 3.1415314e-05 2.0041778e-05 -388.9958 0 1058600 -388.9958 -388.9958 9.7142335e-07 1.1018087e-06 1.0789566e-06 7.3350473e-07 -388.9958 0 1058644 -388.9958 -388.9958 -8.9452019e-09 -7.2505415e-09 -1.0540792e-08 -9.0442722e-09 -388.9958 0 Loop time of 0.974354 on 1 procs for 896 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988304991 -388.995803933 -388.995803933 Force two-norm initial, final = 0.827672 1.97364e-11 Force max component initial, final = 0.67682 1.2779e-11 Final line search alpha, max atom move = 1 1.2779e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80898 | 0.80898 | 0.80898 | 0.0 | 83.03 Neigh | 0.052161 | 0.052161 | 0.052161 | 0.0 | 5.35 Comm | 0.029639 | 0.029639 | 0.029639 | 0.0 | 3.04 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.10 Other | | 0.08243 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058644 -389.00014 -389.00014 290.14875 319.34975 79.433392 471.6631 -389.00014 0 1058700 -389.00452 -389.00452 -49.951495 -4.9456765 -33.243005 -111.6658 -389.00452 0 1058800 -389.00485 -389.00485 -0.20014316 0.45054242 -0.75872151 -0.29225039 -389.00485 0 1058900 -389.00485 -389.00485 1.9290836 1.908538 1.0934613 2.7852514 -389.00485 0 1059000 -389.00485 -389.00485 -0.00013370871 -0.0060452579 0.019746937 -0.014102805 -389.00485 0 1059100 -389.00485 -389.00485 -0.00018691032 -0.00020346943 -0.00017856822 -0.00017869332 -389.00485 0 1059143 -389.00485 -389.00485 1.4513313e-05 -6.9868987e-06 -4.365667e-05 9.4183509e-05 -389.00485 0 Loop time of 0.569781 on 1 procs for 499 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 = -389.000139538 -389.004849798 -389.004849798 Force two-norm initial, final = 0.712045 1.26371e-07 Force max component initial, final = 0.571698 1.1416e-07 Final line search alpha, max atom move = 1 1.1416e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46993 | 0.46993 | 0.46993 | 0.0 | 82.48 Neigh | 0.032629 | 0.032629 | 0.032629 | 0.0 | 5.73 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 3.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.09 Other | | 0.04942 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 63 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 : 1059143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059143 -389.01605 -389.01605 226.86901 267.07612 50.941855 362.58905 -389.01605 0 1059200 -389.01841 -389.01841 -3.428832 -6.730271 0.056265916 -3.6124911 -389.01841 0 1059300 -389.01853 -389.01853 0.95514415 0.59716962 0.35534189 1.9129209 -389.01853 0 1059400 -389.01853 -389.01853 0.95790964 2.2305389 0.38411732 0.2590727 -389.01853 0 1059500 -389.01854 -389.01854 -0.66105358 1.2405497 -6.6916033 3.4678929 -389.01854 0 1059600 -389.01854 -389.01854 0.17454808 0.37831966 0.15883482 -0.013510238 -389.01854 0 1059700 -389.01854 -389.01854 -6.6061864e-05 -7.3359689e-05 0.00022815734 -0.00035298324 -389.01854 0 1059800 -389.01854 -389.01854 -0.00018353954 -0.00020877746 -0.00012324436 -0.00021859679 -389.01854 0 1059900 -389.01854 -389.01854 3.2141861e-07 7.4547024e-07 -1.5797494e-06 1.798535e-06 -389.01854 0 1060000 -389.01854 -389.01854 3.8431027e-10 3.3080267e-08 -9.1201125e-08 5.9273789e-08 -389.01854 0 1060027 -389.01854 -389.01854 -1.7706963e-10 -4.8084904e-09 8.5080094e-10 3.4264806e-09 -389.01854 0 Loop time of 1.00359 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 = -389.016049988 -389.018536063 -389.018536063 Force two-norm initial, final = 0.559789 1.067e-11 Force max component initial, final = 0.439755 5.83318e-12 Final line search alpha, max atom move = 1 5.83318e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85393 | 0.85393 | 0.85393 | 0.0 | 85.09 Neigh | 0.030837 | 0.030837 | 0.030837 | 0.0 | 3.07 Comm | 0.028572 | 0.028572 | 0.028572 | 0.0 | 2.85 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.09 Other | | 0.0891 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1060027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060027 -389.03041 -389.03041 155.93484 197.48402 24.986076 245.33442 -389.03041 0 1060100 -389.03142 -389.03142 5.9759126 6.9271088 5.0538834 5.9467457 -389.03142 0 1060200 -389.03147 -389.03147 0.05905703 -0.092789186 0.27181712 -0.0018568401 -389.03147 0 1060300 -389.03147 -389.03147 0.12083182 -0.084748531 0.19584168 0.25140231 -389.03147 0 1060400 -389.03147 -389.03147 1.4328011 1.4128718 1.3012267 1.5843048 -389.03147 0 1060500 -389.03147 -389.03147 0.0033123026 -0.0022933029 0.0075644894 0.0046657213 -389.03147 0 1060600 -389.03147 -389.03147 -0.078148579 -0.082037558 -0.072800379 -0.079607799 -389.03147 0 1060652 -389.03147 -389.03147 -0.00024794984 0.0014867183 0.001915055 -0.0041456229 -389.03147 0 Loop time of 0.706349 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030413474 -389.031466452 -389.031466452 Force two-norm initial, final = 0.389596 6.69511e-06 Force max component initial, final = 0.297673 5.03012e-06 Final line search alpha, max atom move = 1 5.03012e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60215 | 0.60215 | 0.60215 | 0.0 | 85.25 Neigh | 0.021021 | 0.021021 | 0.021021 | 0.0 | 2.98 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 2.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.06233 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 42 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 : 1060652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060652 -389.03966 -389.03966 83.995139 119.96928 2.0123295 130.00381 -389.03966 0 1060700 -389.03991 -389.03991 4.3926362 8.3381609 -2.1371944 6.9769423 -389.03991 0 1060800 -389.03994 -389.03994 -1.2386644 -1.3587559 -2.7300362 0.37279881 -389.03994 0 1060900 -389.03995 -389.03995 -1.8850176 -1.9935209 -2.2086387 -1.4528933 -389.03995 0 1061000 -389.03995 -389.03995 -0.61157154 -0.42460752 -0.63464985 -0.77545724 -389.03995 0 1061100 -389.03995 -389.03995 0.044350638 0.077733466 0.034247464 0.021070983 -389.03995 0 1061156 -389.03995 -389.03995 0.0010422937 0.0025083095 -0.001249041 0.0018676125 -389.03995 0 Loop time of 0.558068 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 = -389.039660576 -389.039946508 -389.039946508 Force two-norm initial, final = 0.217768 5.98893e-06 Force max component initial, final = 0.157781 3.04437e-06 Final line search alpha, max atom move = 1 3.04437e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45731 | 0.45731 | 0.45731 | 0.0 | 81.95 Neigh | 0.036443 | 0.036443 | 0.036443 | 0.0 | 6.53 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 2.98 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.09 Other | | 0.04704 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19391 ave 19391 max 19391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19391 Ave neighs/atom = 167.164 Neighbor list builds = 76 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 : 1061156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061156 -389.04192 -389.04192 14.566149 41.216939 -18.601715 21.083224 -389.04192 0 1061200 -389.04193 -389.04193 0.75334834 1.2680221 0.45079515 0.54122775 -389.04193 0 1061300 -389.04193 -389.04193 1.0857108 1.092284 1.6412458 0.52360261 -389.04193 0 1061400 -389.04193 -389.04193 0.39049053 0.31989193 0.19824698 0.65333269 -389.04193 0 1061500 -389.04193 -389.04193 0.24365394 -0.063498514 0.40299612 0.39146423 -389.04193 0 1061600 -389.04193 -389.04193 -0.0012850811 -0.0022788926 -0.0015217085 -5.4642252e-05 -389.04193 0 1061700 -389.04193 -389.04193 -0.00017202677 -0.00049138439 -0.00017764767 0.00015295175 -389.04193 0 1061800 -389.04193 -389.04193 -1.8821761e-06 -3.7411776e-06 -2.6561319e-06 7.5078118e-07 -389.04193 0 1061900 -389.04193 -389.04193 -2.3911305e-08 -2.4107974e-07 -1.6052921e-07 3.2987504e-07 -389.04193 0 1061965 -389.04193 -389.04193 -5.2015345e-09 -4.2283213e-09 -6.9321728e-09 -4.4441095e-09 -389.04193 0 Loop time of 0.868798 on 1 procs for 809 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 = -389.041924651 -389.041933505 -389.041933505 Force two-norm initial, final = 0.0608349 1.32295e-11 Force max component initial, final = 0.0500307 8.41513e-12 Final line search alpha, max atom move = 1 8.41513e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76344 | 0.76344 | 0.76344 | 0.0 | 87.87 Neigh | 0.0025091 | 0.0025091 | 0.0025091 | 0.0 | 0.29 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 2.72 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.07822 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19376 ave 19376 max 19376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19376 Ave neighs/atom = 167.034 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 : 1061965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061965 -389.03681 -389.03681 -53.324438 -37.436297 -38.481227 -84.055789 -389.03681 0 1062000 -389.03691 -389.03691 6.4488674 1.580606 14.845788 2.9202081 -389.03691 0 1062100 -389.03693 -389.03693 -1.7988404 -2.1151906 -1.7542353 -1.5270953 -389.03693 0 1062200 -389.03693 -389.03693 -0.91409363 -1.0042409 -0.739934 -0.99810594 -389.03693 0 1062300 -389.03693 -389.03693 -1.0198416 -1.6280302 -0.56798063 -0.86351387 -389.03693 0 1062400 -389.03693 -389.03693 -0.018848008 0.012251912 -0.092029176 0.023233241 -389.03693 0 1062500 -389.03693 -389.03693 -0.0021011516 -0.0017404967 -0.0025237857 -0.0020391723 -389.03693 0 1062600 -389.03693 -389.03693 -2.5638846e-05 -2.4113544e-05 -2.4052948e-05 -2.8750045e-05 -389.03693 0 1062700 -389.03693 -389.03693 1.4037141e-06 3.3617628e-07 -4.0613692e-07 4.2811031e-06 -389.03693 0 1062800 -389.03693 -389.03693 -8.7469446e-09 -1.1294687e-08 -9.960915e-09 -4.9852314e-09 -389.03693 0 1062857 -389.03693 -389.03693 -8.7312632e-09 -6.4218104e-09 -1.1322878e-08 -8.4491013e-09 -389.03693 0 Loop time of 0.96918 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036810121 -389.036930015 -389.036930015 Force two-norm initial, final = 0.123353 1.99077e-11 Force max component initial, final = 0.102033 1.37433e-11 Final line search alpha, max atom move = 1 1.37433e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84234 | 0.84234 | 0.84234 | 0.0 | 86.91 Neigh | 0.012731 | 0.012731 | 0.012731 | 0.0 | 1.31 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.10 Other | | 0.08608 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19391 ave 19391 max 19391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19391 Ave neighs/atom = 167.164 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 : 1062857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062857 -389.02532 -389.02532 -121.25507 -115.54359 -59.182274 -189.03934 -389.02532 0 1062900 -389.02591 -389.02591 4.7834318 12.94935 -1.9553337 3.3562796 -389.02591 0 1063000 -389.02596 -389.02596 -5.5372827 -3.1720994 -6.916663 -6.5230857 -389.02596 0 1063100 -389.02596 -389.02596 -0.024662706 0.2078954 0.15420277 -0.43608628 -389.02596 0 1063200 -389.02596 -389.02596 -0.00022220558 0.0033896463 -0.002618735 -0.001437528 -389.02596 0 1063300 -389.02596 -389.02596 -3.6172075e-05 -0.00020395947 0.00011773075 -2.2287511e-05 -389.02596 0 1063400 -389.02596 -389.02596 -4.80423e-07 -7.3242668e-07 -2.3567451e-07 -4.7316781e-07 -389.02596 0 1063500 -389.02596 -389.02596 1.3681372e-08 1.4730224e-08 1.4453386e-08 1.1860505e-08 -389.02596 0 1063514 -389.02596 -389.02596 -5.3000621e-09 -6.8454115e-09 -6.0250881e-09 -3.0296866e-09 -389.02596 0 Loop time of 0.708963 on 1 procs for 657 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 = -389.025321068 -389.02595694 -389.02595694 Force two-norm initial, final = 0.283373 1.62549e-11 Force max component initial, final = 0.229448 8.30728e-12 Final line search alpha, max atom move = 1 8.30728e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6094 | 0.6094 | 0.6094 | 0.0 | 85.96 Neigh | 0.017545 | 0.017545 | 0.017545 | 0.0 | 2.47 Comm | 0.019788 | 0.019788 | 0.019788 | 0.0 | 2.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.10 Other | | 0.06137 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1063514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063514 -389.00998 -389.00998 -189.05769 -190.5498 -81.293589 -295.32969 -389.00998 0 1063600 -389.01154 -389.01154 -22.390969 -28.331563 -37.775185 -1.0661581 -389.01154 0 1063700 -389.01164 -389.01164 0.84581261 0.93214292 -0.66178491 2.2670798 -389.01164 0 1063800 -389.01165 -389.01165 0.58369322 0.053474054 1.8554853 -0.1578797 -389.01165 0 1063900 -389.01166 -389.01166 -0.60366349 -0.733465 -0.52786098 -0.54966448 -389.01166 0 1064000 -389.01166 -389.01166 0.0020170833 -0.0064174271 0.0083415432 0.0041271336 -389.01166 0 1064100 -389.01166 -389.01166 1.0448621e-05 1.4665287e-05 3.2564997e-06 1.3424078e-05 -389.01166 0 1064132 -389.01166 -389.01166 1.9969963e-06 1.6634499e-05 -6.7841495e-05 5.7197985e-05 -389.01166 0 Loop time of 0.760751 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009975554 -389.011655482 -389.011655482 Force two-norm initial, final = 0.445734 1.10004e-07 Force max component initial, final = 0.358381 8.22898e-08 Final line search alpha, max atom move = 1 8.22898e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60924 | 0.60924 | 0.60924 | 0.0 | 80.08 Neigh | 0.063555 | 0.063555 | 0.063555 | 0.0 | 8.35 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 3.04 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.06395 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1064132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064132 -388.99509 -388.99509 -256.21012 -258.20926 -105.1977 -405.22341 -388.99509 0 1064200 -388.99846 -388.99846 2.1653191 -6.7887978 10.566513 2.7182426 -388.99846 0 1064300 -388.99857 -388.99857 -1.7153901 -0.87496869 -0.99443325 -3.2767684 -388.99857 0 1064400 -388.99857 -388.99857 -0.58482588 -0.5824591 -0.57415851 -0.59786002 -388.99857 0 1064500 -388.99857 -388.99857 -0.010472736 -0.0077308779 -0.0089741007 -0.014713231 -388.99857 0 1064559 -388.99857 -388.99857 1.8318027e-05 -0.00012596368 0.00027761275 -9.6694996e-05 -388.99857 0 Loop time of 0.50027 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995086124 -388.998572407 -388.998572407 Force two-norm initial, final = 0.608014 7.64533e-07 Force max component initial, final = 0.491559 3.36543e-07 Final line search alpha, max atom move = 1 3.36543e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4057 | 0.4057 | 0.4057 | 0.0 | 81.10 Neigh | 0.036815 | 0.036815 | 0.036815 | 0.0 | 7.36 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 3.05 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.09 Other | | 0.04193 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1064559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064559 -388.98714 -388.98714 -322.44958 -315.17677 -131.85263 -520.31933 -388.98714 0 1064600 -388.99262 -388.99262 -30.554064 -28.178268 -79.982395 16.49847 -388.99262 0 1064700 -388.99343 -388.99343 -3.7432138 18.107081 -6.2366346 -23.100088 -388.99343 0 1064800 -388.99348 -388.99348 0.089665034 -0.19968298 0.30909949 0.1595786 -388.99348 0 1064900 -388.99349 -388.99349 0.045314945 0.076620611 0.011501323 0.0478229 -388.99349 0 1065000 -388.99349 -388.99349 0.11365526 0.17944542 0.089516666 0.072003695 -388.99349 0 1065100 -388.99349 -388.99349 -0.0018618296 -0.014393011 0.028102434 -0.019294912 -388.99349 0 1065200 -388.99349 -388.99349 -0.0012195309 0.0030273982 0.014013518 -0.020699509 -388.99349 0 1065300 -388.99349 -388.99349 -0.063042243 -0.046178209 -0.071387608 -0.071560911 -388.99349 0 1065400 -388.99349 -388.99349 -0.00046995099 -0.00055991061 -0.00040016495 -0.00044977741 -388.99349 0 1065500 -388.99349 -388.99349 1.6178462e-05 1.3266968e-05 2.2550052e-05 1.2718365e-05 -388.99349 0 1065600 -388.99349 -388.99349 3.0136031e-08 5.0138625e-08 -5.8878749e-08 9.9148216e-08 -388.99349 0 1065700 -388.99349 -388.99349 7.9421949e-09 1.1805183e-08 6.7105913e-09 5.3108108e-09 -388.99349 0 1065733 -388.99349 -388.99349 3.1965339e-09 3.8679236e-09 2.2682811e-09 3.4533969e-09 -388.99349 0 Loop time of 1.36579 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987143304 -388.993485759 -388.993485759 Force two-norm initial, final = 0.76997 8.73695e-12 Force max component initial, final = 0.630836 4.68655e-12 Final line search alpha, max atom move = 1 4.68655e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 81.87 Neigh | 0.090859 | 0.090859 | 0.090859 | 0.0 | 6.65 Comm | 0.040566 | 0.040566 | 0.040566 | 0.0 | 2.97 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.09 Other | | 0.1146 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 178 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 : 1065733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065733 -388.9949 -388.9949 -382.34437 -354.21853 -159.61339 -633.20118 -388.9949 0 1065800 -389.00431 -389.00431 -85.27478 -167.97997 -47.192047 -40.652329 -389.00431 0 1065900 -389.00497 -389.00497 -4.0285946 -6.1763032 -0.14173247 -5.7677482 -389.00497 0 1066000 -389.00498 -389.00498 -2.8732473 -5.2700643 -2.6275983 -0.72207941 -389.00498 0 1066100 -389.00498 -389.00498 -2.753544 -3.1776466 -1.2586026 -3.8243827 -389.00498 0 1066200 -389.00498 -389.00498 -1.1319137 -0.30551743 -1.6791921 -1.4110317 -389.00498 0 1066300 -389.00498 -389.00498 -0.63290097 -0.84388608 -0.76761011 -0.28720672 -389.00498 0 1066400 -389.00498 -389.00498 -0.79622535 -1.3695992 -0.5106318 -0.50844508 -389.00498 0 1066500 -389.00498 -389.00498 0.0080017223 0.019048971 -0.021614309 0.026570506 -389.00498 0 1066600 -389.00498 -389.00498 -0.0010586679 -0.0015849693 0.00048451452 -0.0020755489 -389.00498 0 1066639 -389.00498 -389.00498 5.2373601e-05 0.00020708844 5.6524818e-06 -5.5620118e-05 -389.00498 0 Loop time of 1.01629 on 1 procs for 906 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 = -388.994901396 -389.004984504 -389.004984504 Force two-norm initial, final = 0.919905 4.08361e-07 Force max component initial, final = 0.767113 2.50665e-07 Final line search alpha, max atom move = 1 2.50665e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83471 | 0.83471 | 0.83471 | 0.0 | 82.13 Neigh | 0.066211 | 0.066211 | 0.066211 | 0.0 | 6.51 Comm | 0.030165 | 0.030165 | 0.030165 | 0.0 | 2.97 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.09 Other | | 0.08406 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1066639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066639 -389.02748 -389.02748 -424.10021 -363.58765 -183.3828 -725.33018 -389.02748 0 1066700 -389.03931 -389.03931 27.705252 27.366541 28.498672 27.250544 -389.03931 0 1066800 -389.04078 -389.04078 9.0706968 12.430049 6.1956164 8.5864255 -389.04078 0 1066900 -389.04083 -389.04083 -0.36010731 -1.0871701 0.85857275 -0.85172455 -389.04083 0 1067000 -389.04083 -389.04083 0.94815872 0.75426414 1.2193287 0.87088329 -389.04083 0 1067100 -389.04083 -389.04083 0.0020768809 0.00049329331 0.030059984 -0.024322635 -389.04083 0 1067200 -389.04083 -389.04083 0.0013352108 0.0013443162 0.0012086339 0.0014526824 -389.04083 0 1067300 -389.04083 -389.04083 9.2884848e-06 -3.1539928e-05 -1.6172549e-05 7.5577931e-05 -389.04083 0 1067400 -389.04083 -389.04083 2.4681291e-08 1.8755251e-06 -1.0116232e-06 -7.8985803e-07 -389.04083 0 1067500 -389.04083 -389.04083 5.7662798e-09 1.2038799e-08 5.7494672e-09 -4.8942637e-10 -389.04083 0 1067600 -389.04083 -389.04083 2.2226259e-09 -3.4982487e-09 5.5398721e-09 4.6262542e-09 -389.04083 0 1067611 -389.04083 -389.04083 -8.8015529e-10 -7.5647394e-09 7.0163257e-09 -2.0920522e-09 -389.04083 0 Loop time of 1.12462 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027476878 -389.040831763 -389.040831763 Force two-norm initial, final = 1.03144 1.29959e-11 Force max component initial, final = 0.877866 9.14567e-12 Final line search alpha, max atom move = 1 9.14567e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92457 | 0.92457 | 0.92457 | 0.0 | 82.21 Neigh | 0.070605 | 0.070605 | 0.070605 | 0.0 | 6.28 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 2.97 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.10 Other | | 0.09476 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 145 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 : 1067611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067611 -389.08921 -389.08921 -435.02653 -336.07628 -196.18563 -772.81767 -389.08921 0 1067700 -389.10298 -389.10298 5.7212019 24.572319 -10.776782 3.3680685 -389.10298 0 1067800 -389.10339 -389.10339 2.8014014 2.4552489 5.944616 0.0043391731 -389.10339 0 1067900 -389.1034 -389.1034 3.4261551 5.9884923 0.014467166 4.2755057 -389.1034 0 1068000 -389.10341 -389.10341 -1.4845779 -3.6004214 -2.9052832 2.051971 -389.10341 0 1068100 -389.10341 -389.10341 -0.47983428 -0.71578591 -0.29258235 -0.43113458 -389.10341 0 1068200 -389.10341 -389.10341 -0.13243441 -0.12615432 -0.2191965 -0.051952415 -389.10341 0 1068300 -389.10341 -389.10341 -0.01282189 0.015023446 -0.044606564 -0.0088825529 -389.10341 0 1068400 -389.10341 -389.10341 0.0098433273 0.011050186 0.0096559486 0.0088238472 -389.10341 0 1068442 -389.10341 -389.10341 6.3811112e-07 -2.6511101e-05 3.8062698e-05 -9.637264e-06 -389.10341 0 Loop time of 0.929205 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089213409 -389.103407628 -389.103407628 Force two-norm initial, final = 1.07447 1.82555e-07 Force max component initial, final = 0.934296 4.59633e-08 Final line search alpha, max atom move = 1 4.59633e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78404 | 0.78404 | 0.78404 | 0.0 | 84.38 Neigh | 0.038357 | 0.038357 | 0.038357 | 0.0 | 4.13 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 2.85 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.07931 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 79 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 : 1068442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068442 -389.17505 -389.17505 -411.24527 -278.95564 -192.97272 -761.80744 -389.17505 0 1068500 -389.18671 -389.18671 35.755132 123.81094 -126.20873 109.66319 -389.18671 0 1068600 -389.1873 -389.1873 3.6443909 6.3496123 2.8725266 1.7110337 -389.1873 0 1068700 -389.18731 -389.18731 -2.6951309 -3.5086127 -3.5330091 -1.0437708 -389.18731 0 1068800 -389.18732 -389.18732 0.82079091 0.0073893371 3.0363439 -0.58136049 -389.18732 0 1068900 -389.18732 -389.18732 -0.15789079 -0.17393655 -0.15329579 -0.14644004 -389.18732 0 1069000 -389.18732 -389.18732 -0.0013603131 0.0049964355 -0.0091019408 2.456581e-05 -389.18732 0 1069100 -389.18732 -389.18732 -1.2950627e-05 0.0001600694 -1.8530553e-05 -0.00018039073 -389.18732 0 1069200 -389.18732 -389.18732 -1.293144e-07 -2.144115e-07 -2.1772752e-07 4.4195821e-08 -389.18732 0 1069300 -389.18732 -389.18732 7.0203118e-09 6.0749893e-09 6.1233441e-09 8.8626021e-09 -389.18732 0 1069341 -389.18732 -389.18732 -5.4931004e-10 1.6308669e-10 -1.1640743e-09 -6.4694252e-10 -389.18732 0 Loop time of 1.00499 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17505054 -389.187316186 -389.187316186 Force two-norm initial, final = 1.03674 2.80405e-12 Force max component initial, final = 0.919977 1.40443e-12 Final line search alpha, max atom move = 1 1.40443e-12 Iterations, force evaluations = 899 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82857 | 0.82857 | 0.82857 | 0.0 | 82.45 Neigh | 0.063387 | 0.063387 | 0.063387 | 0.0 | 6.31 Comm | 0.030033 | 0.030033 | 0.030033 | 0.0 | 2.99 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.09 Other | | 0.08187 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069341 -389.27281 -389.27281 -362.23913 -211.93523 -174.72858 -700.05357 -389.27281 0 1069400 -389.28131 -389.28131 -15.895682 -76.869229 45.964997 -16.782813 -389.28131 0 1069500 -389.28185 -389.28185 0.7484068 0.96758812 0.67607757 0.6015547 -389.28185 0 1069600 -389.28185 -389.28185 2.930252 3.7101741 2.3009798 2.7796022 -389.28185 0 1069700 -389.28185 -389.28185 0.060948065 0.087596753 0.077585555 0.017661888 -389.28185 0 1069800 -389.28185 -389.28185 0.0094576336 0.023856312 -0.0080903197 0.012606909 -389.28185 0 1069900 -389.28185 -389.28185 0.0076703743 0.0076388049 0.0078250754 0.0075472425 -389.28185 0 1070000 -389.28185 -389.28185 0.018869786 0.011547787 0.039915881 0.0051456908 -389.28185 0 1070027 -389.28185 -389.28185 -0.0067532711 -0.020762067 -0.0036850555 0.0041873091 -389.28185 0 Loop time of 0.775072 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272811633 -389.281851259 -389.281851259 Force two-norm initial, final = 0.935319 2.65678e-05 Force max component initial, final = 0.844609 2.50256e-05 Final line search alpha, max atom move = 1 2.50256e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64895 | 0.64895 | 0.64895 | 0.0 | 83.73 Neigh | 0.036699 | 0.036699 | 0.036699 | 0.0 | 4.73 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 2.91 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.06601 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1070027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070027 -389.36935 -389.36935 -302.45021 -154.22128 -146.51755 -606.61181 -389.36935 0 1070100 -389.37514 -389.37514 24.03191 -25.037557 76.922139 20.211147 -389.37514 0 1070200 -389.37527 -389.37527 0.32569933 0.49571972 -0.040406401 0.52178468 -389.37527 0 1070300 -389.37527 -389.37527 0.02669736 -0.018958864 0.16164447 -0.062593526 -389.37527 0 1070400 -389.37527 -389.37527 -7.1754174e-05 0.0043495211 -0.0035685544 -0.0009962292 -389.37527 0 1070500 -389.37527 -389.37527 5.7132673e-05 0.00010256537 2.8288205e-05 4.0544444e-05 -389.37527 0 1070600 -389.37527 -389.37527 1.8294793e-10 -4.2871664e-10 -8.1955495e-09 9.1731099e-09 -389.37527 0 1070700 -389.37527 -389.37527 -2.1940453e-09 1.3160165e-10 -1.4290166e-09 -5.2847211e-09 -389.37527 0 1070707 -389.37527 -389.37527 -5.6846568e-09 -5.8888878e-09 -5.5220397e-09 -5.6430429e-09 -389.37527 0 Loop time of 0.754399 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369346917 -389.375270724 -389.375270724 Force two-norm initial, final = 0.798961 1.20101e-11 Force max component initial, final = 0.731335 7.09429e-12 Final line search alpha, max atom move = 1 7.09429e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62967 | 0.62967 | 0.62967 | 0.0 | 83.47 Neigh | 0.038993 | 0.038993 | 0.038993 | 0.0 | 5.17 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 2.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.06298 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1070707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070707 -389.45422 -389.45422 -243.12645 -116.94181 -113.54721 -498.89033 -389.45422 0 1070800 -389.45767 -389.45767 3.8480522 4.9465687 13.760113 -7.1625257 -389.45767 0 1070900 -389.4577 -389.4577 2.934533 6.4228792 0.91755843 1.4631614 -389.4577 0 1071000 -389.45771 -389.45771 3.4519884 0.95345491 7.726029 1.6764812 -389.45771 0 1071100 -389.45772 -389.45772 0.48105363 0.99410346 0.3512022 0.097855233 -389.45772 0 1071200 -389.45772 -389.45772 0.69755458 0.50923982 0.96204058 0.62138334 -389.45772 0 1071300 -389.45772 -389.45772 0.70354006 1.4167266 0.89807298 -0.20417936 -389.45772 0 1071400 -389.45772 -389.45772 0.25885173 0.19514293 0.011785434 0.56962684 -389.45772 0 1071500 -389.45772 -389.45772 0.060847525 0.021941338 0.1107223 0.049878931 -389.45772 0 1071600 -389.45772 -389.45772 -0.0061451495 0.0055605265 -0.017694817 -0.0063011578 -389.45772 0 1071700 -389.45772 -389.45772 -0.0052010409 -0.0060941002 -0.00070181297 -0.0088072096 -389.45772 0 1071800 -389.45772 -389.45772 1.6170295e-06 1.8315861e-06 1.1165524e-05 -8.1460219e-06 -389.45772 0 1071900 -389.45772 -389.45772 -1.2574867e-07 -1.1983798e-07 -1.3204525e-07 -1.2536278e-07 -389.45772 0 1071901 -389.45772 -389.45772 4.8509428e-09 1.0712487e-08 -4.2034082e-08 4.5874424e-08 -389.45772 0 Loop time of 1.34825 on 1 procs for 1194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454217829 -389.457721684 -389.457721684 Force two-norm initial, final = 0.650927 8.03003e-11 Force max component initial, final = 0.601137 5.52872e-11 Final line search alpha, max atom move = 1 5.52872e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1475 | 1.1475 | 1.1475 | 0.0 | 85.11 Neigh | 0.042442 | 0.042442 | 0.042442 | 0.0 | 3.15 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 2.84 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.10 Other | | 0.1185 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1071901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071901 -389.52055 -389.52055 -187.35735 -98.797303 -79.465412 -383.80934 -389.52055 0 1072000 -389.52234 -389.52234 -4.9168212 -15.994532 4.7244644 -3.4803958 -389.52234 0 1072100 -389.52236 -389.52236 0.089673027 1.0807895 -0.19360083 -0.61816955 -389.52236 0 1072200 -389.52236 -389.52236 -0.00056333253 0.0034363795 -0.021191162 0.016064784 -389.52236 0 1072300 -389.52236 -389.52236 0.00076623625 0.00061230377 0.00088331244 0.00080309253 -389.52236 0 1072400 -389.52236 -389.52236 2.4777955e-08 2.0541639e-07 -3.5071326e-07 2.1963074e-07 -389.52236 0 1072500 -389.52236 -389.52236 3.8682522e-09 -1.2290499e-09 -4.0385499e-09 1.6872356e-08 -389.52236 0 1072541 -389.52236 -389.52236 -8.3873636e-09 -4.2294595e-09 -1.0880091e-08 -1.0052541e-08 -389.52236 0 Loop time of 0.746729 on 1 procs for 640 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520548906 -389.522363528 -389.522363528 Force two-norm initial, final = 0.499592 1.97971e-11 Force max component initial, final = 0.462287 1.31004e-11 Final line search alpha, max atom move = 1 1.31004e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61991 | 0.61991 | 0.61991 | 0.0 | 83.02 Neigh | 0.039717 | 0.039717 | 0.039717 | 0.0 | 5.32 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 2.95 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.06416 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1072541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072541 -389.56458 -389.56458 -131.12795 -84.314522 -46.306339 -262.76299 -389.56458 0 1072600 -389.56529 -389.56529 3.8609574 7.7056496 8.1600558 -4.2828332 -389.56529 0 1072700 -389.56532 -389.56532 0.89167329 1.5804784 -0.93621587 2.0307573 -389.56532 0 1072800 -389.56532 -389.56532 0.42246053 0.70815399 0.39203746 0.16719015 -389.56532 0 1072900 -389.56532 -389.56532 1.4019563 0.53056109 1.3861213 2.2891866 -389.56532 0 1073000 -389.56532 -389.56532 -0.037280991 -0.067943063 -0.020860749 -0.02303916 -389.56532 0 1073100 -389.56532 -389.56532 -0.019278334 -0.027420609 -0.023223245 -0.0071911495 -389.56532 0 1073200 -389.56532 -389.56532 -0.0032571562 -0.0073851437 0.0011854907 -0.0035718155 -389.56532 0 1073300 -389.56532 -389.56532 -7.0942824e-05 -0.00010165997 -6.0595114e-05 -5.0573382e-05 -389.56532 0 1073400 -389.56532 -389.56532 -2.0510242e-06 -1.9957798e-06 -9.6509327e-07 -3.1921994e-06 -389.56532 0 1073447 -389.56532 -389.56532 -7.0417852e-09 -7.7216576e-08 -4.4630094e-08 1.0072131e-07 -389.56532 0 Loop time of 1.00956 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564581595 -389.565323223 -389.565323223 Force two-norm initial, final = 0.34427 2.00813e-10 Force max component initial, final = 0.316401 1.21293e-10 Final line search alpha, max atom move = 1 1.21293e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86601 | 0.86601 | 0.86601 | 0.0 | 85.78 Neigh | 0.026924 | 0.026924 | 0.026924 | 0.0 | 2.67 Comm | 0.027862 | 0.027862 | 0.027862 | 0.0 | 2.76 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.10 Other | | 0.0876 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1073447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073447 -389.58522 -389.58522 -70.61335 -58.071864 -15.378242 -138.38994 -389.58522 0 1073500 -389.58538 -389.58538 11.937988 9.8851201 14.76368 11.165164 -389.58538 0 1073600 -389.58539 -389.58539 0.55724101 0.53165721 0.40992818 0.73013765 -389.58539 0 1073700 -389.58539 -389.58539 0.10652107 0.1090649 0.092824307 0.11767401 -389.58539 0 1073800 -389.58539 -389.58539 0.0051315151 -0.040097547 0.036844231 0.018647862 -389.58539 0 1073810 -389.58539 -389.58539 0.011519981 0.032776032 0.0089543152 -0.0071704039 -389.58539 0 Loop time of 0.398844 on 1 procs for 363 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585221142 -389.58539228 -389.58539228 Force two-norm initial, final = 0.184367 5.74219e-05 Force max component initial, final = 0.166608 3.94557e-05 Final line search alpha, max atom move = 1 3.94557e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33626 | 0.33626 | 0.33626 | 0.0 | 84.31 Neigh | 0.017187 | 0.017187 | 0.017187 | 0.0 | 4.31 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 2.83 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.10 Other | | 0.03363 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1073810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073810 -389.58374 -389.58374 -10.103064 -23.152842 11.218588 -18.374937 -389.58374 0 1073900 -389.58375 -389.58375 -0.11515252 -0.72451257 0.0495533 0.3295017 -389.58375 0 1074000 -389.58375 -389.58375 0.04906413 -0.20487018 0.16994053 0.18212204 -389.58375 0 1074100 -389.58375 -389.58375 0.1728558 0.28325856 0.12627256 0.10903629 -389.58375 0 1074200 -389.58375 -389.58375 -0.00041149641 -0.00049758965 -3.1098004e-05 -0.00070580158 -389.58375 0 1074300 -389.58375 -389.58375 -9.0927726e-07 4.4994663e-06 -1.2722359e-05 5.4950614e-06 -389.58375 0 1074400 -389.58375 -389.58375 -3.0780265e-07 -1.7144087e-07 -4.057368e-07 -3.4623028e-07 -389.58375 0 1074448 -389.58375 -389.58375 8.5195375e-09 8.3018043e-09 8.7956356e-09 8.4611726e-09 -389.58375 0 Loop time of 0.687521 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 = -389.583743008 -389.583746151 -389.583746151 Force two-norm initial, final = 0.0384223 2.08422e-11 Force max component initial, final = 0.0278712 1.05876e-11 Final line search alpha, max atom move = 1 1.05876e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60408 | 0.60408 | 0.60408 | 0.0 | 87.86 Neigh | 0.0022571 | 0.0022571 | 0.0022571 | 0.0 | 0.33 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 2.77 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.10 Other | | 0.06129 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1074448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074448 -389.56345 -389.56345 45.552199 13.847434 31.528643 91.280519 -389.56345 0 1074500 -389.56356 -389.56356 4.6154767 7.5419511 -0.0095825737 6.3140617 -389.56356 0 1074600 -389.56357 -389.56357 0.45468773 0.57073221 0.48366459 0.30966639 -389.56357 0 1074700 -389.56357 -389.56357 0.42017719 0.39002193 0.19101954 0.67949009 -389.56357 0 1074800 -389.56357 -389.56357 0.062864798 -0.094741494 -0.27384459 0.55718048 -389.56357 0 1074900 -389.56357 -389.56357 -0.038926462 -0.046029313 -0.026244008 -0.044506066 -389.56357 0 1075000 -389.56357 -389.56357 2.7464357e-06 1.324225e-05 6.190792e-06 -1.1193734e-05 -389.56357 0 1075100 -389.56357 -389.56357 1.8301669e-05 4.4848981e-05 1.3442849e-05 -3.386824e-06 -389.56357 0 1075112 -389.56357 -389.56357 8.9155244e-06 2.4731555e-05 7.5017457e-06 -5.4867274e-06 -389.56357 0 Loop time of 0.724168 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.563445757 -389.563568114 -389.563568114 Force two-norm initial, final = 0.122021 3.19595e-08 Force max component initial, final = 0.109881 2.97739e-08 Final line search alpha, max atom move = 1 2.97739e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6254 | 0.6254 | 0.6254 | 0.0 | 86.36 Neigh | 0.014997 | 0.014997 | 0.014997 | 0.0 | 2.07 Comm | 0.020053 | 0.020053 | 0.020053 | 0.0 | 2.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.10 Other | | 0.06288 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1075112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075112 -389.52908 -389.52908 92.898559 48.389216 44.201634 186.10483 -389.52908 0 1075200 -389.52949 -389.52949 0.018069399 5.2989557 -9.0548281 3.8100806 -389.52949 0 1075300 -389.52949 -389.52949 -0.80716842 -0.52483271 -0.26521777 -1.6314548 -389.52949 0 1075400 -389.52949 -389.52949 -0.39527453 -1.0338899 -0.31541634 0.16348262 -389.52949 0 1075500 -389.52949 -389.52949 0.96163673 0.28566132 1.3997535 1.1994954 -389.52949 0 1075600 -389.52949 -389.52949 -0.00018213223 -0.00012775201 -0.0022816534 0.0018630087 -389.52949 0 1075700 -389.52949 -389.52949 0.00013724271 0.00010808299 0.00011898859 0.00018465656 -389.52949 0 1075800 -389.52949 -389.52949 -1.2622082e-06 -7.4767152e-07 -6.5953958e-07 -2.3794136e-06 -389.52949 0 1075900 -389.52949 -389.52949 2.7133687e-08 8.9043541e-08 -6.0189649e-08 5.2547171e-08 -389.52949 0 1075915 -389.52949 -389.52949 -1.075626e-08 -1.0712875e-08 -9.0688926e-09 -1.2487011e-08 -389.52949 0 Loop time of 0.916868 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.529081005 -389.529494749 -389.529494749 Force two-norm initial, final = 0.243988 3.21844e-11 Force max component initial, final = 0.224042 1.50315e-11 Final line search alpha, max atom move = 1 1.50315e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77916 | 0.77916 | 0.77916 | 0.0 | 84.98 Neigh | 0.030862 | 0.030862 | 0.030862 | 0.0 | 3.37 Comm | 0.026044 | 0.026044 | 0.026044 | 0.0 | 2.84 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.10 Other | | 0.07974 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075915 -389.48618 -389.48618 129.32186 76.798098 49.004715 262.16276 -389.48618 0 1076000 -389.48692 -389.48692 -1.1074178 -1.4094855 -1.0208275 -0.89194045 -389.48692 0 1076100 -389.48694 -389.48694 -1.2223751 -0.63489057 -0.64145686 -2.3907778 -389.48694 0 1076200 -389.48694 -389.48694 -1.0962228 -1.2279678 -2.061665 0.00096423914 -389.48694 0 1076300 -389.48694 -389.48694 -0.22476995 -0.44780166 0.18300741 -0.40951559 -389.48694 0 1076400 -389.48694 -389.48694 0.031166183 0.20910574 -0.049584342 -0.066022849 -389.48694 0 1076500 -389.48694 -389.48694 0.020672676 0.027796948 0.017955526 0.016265554 -389.48694 0 1076600 -389.48694 -389.48694 0.0013062807 -0.00088365405 0.002059254 0.0027432421 -389.48694 0 1076700 -389.48694 -389.48694 1.1036824e-06 1.1520696e-06 1.973741e-06 1.8523652e-07 -389.48694 0 1076800 -389.48694 -389.48694 -1.1143197e-08 5.8673622e-08 -1.4494486e-07 5.2841652e-08 -389.48694 0 1076900 -389.48694 -389.48694 3.5406127e-08 2.9361005e-08 3.1329858e-08 4.5527519e-08 -389.48694 0 Loop time of 1.07253 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486175609 -389.486940629 -389.486940629 Force two-norm initial, final = 0.341668 7.75515e-11 Force max component initial, final = 0.315647 5.48102e-11 Final line search alpha, max atom move = 1 5.48102e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91664 | 0.91664 | 0.91664 | 0.0 | 85.46 Neigh | 0.030806 | 0.030806 | 0.030806 | 0.0 | 2.87 Comm | 0.029979 | 0.029979 | 0.029979 | 0.0 | 2.80 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.10 Other | | 0.09388 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1076900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076900 -389.44033 -389.44033 153.90427 97.20573 48.363218 316.14387 -389.44033 0 1077000 -389.44138 -389.44138 -5.0124714 -4.4385111 -4.7655107 -5.8333924 -389.44138 0 1077100 -389.44139 -389.44139 0.40223627 0.41916217 0.11027654 0.67727008 -389.44139 0 1077200 -389.44139 -389.44139 -0.46348359 -0.35449117 -0.53825545 -0.49770414 -389.44139 0 1077300 -389.44139 -389.44139 -0.0035705981 -0.17857211 0.10541204 0.06244828 -389.44139 0 1077400 -389.44139 -389.44139 0.00026446032 0.0053614925 0.00096240465 -0.0055305162 -389.44139 0 1077500 -389.44139 -389.44139 -0.00015764521 -0.00014574473 -0.00016343092 -0.00016375996 -389.44139 0 1077600 -389.44139 -389.44139 3.5765285e-07 1.9759991e-06 2.312729e-06 -3.2157695e-06 -389.44139 0 1077700 -389.44139 -389.44139 -3.1028455e-08 -9.2144308e-08 3.5543149e-08 -3.6484205e-08 -389.44139 0 1077800 -389.44139 -389.44139 -1.3534499e-09 1.2259487e-09 -1.4692817e-08 9.4065185e-09 -389.44139 0 1077802 -389.44139 -389.44139 -1.465807e-09 -1.9731218e-09 -8.4089827e-10 -1.5834009e-09 -389.44139 0 Loop time of 1.00788 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440325525 -389.441393884 -389.441393884 Force two-norm initial, final = 0.410247 4.22898e-12 Force max component initial, final = 0.380713 2.3766e-12 Final line search alpha, max atom move = 1 2.3766e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8547 | 0.8547 | 0.8547 | 0.0 | 84.80 Neigh | 0.034735 | 0.034735 | 0.034735 | 0.0 | 3.45 Comm | 0.029005 | 0.029005 | 0.029005 | 0.0 | 2.88 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.10 Other | | 0.08828 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1077802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077802 -389.39657 -389.39657 166.90537 108.37319 44.948643 347.39429 -389.39657 0 1077900 -389.39779 -389.39779 0.16467329 -5.9113375 4.405026 2.0003314 -389.39779 0 1078000 -389.39781 -389.39781 -0.16253326 -0.18631698 -0.23435464 -0.066928144 -389.39781 0 1078100 -389.39781 -389.39781 -0.9873265 -0.90328523 -1.2237048 -0.83498943 -389.39781 0 1078200 -389.39781 -389.39781 -0.097333868 -0.048694012 -0.12520523 -0.11810236 -389.39781 0 1078300 -389.39781 -389.39781 -0.023443761 0.00071460899 -0.04389744 -0.027148452 -389.39781 0 1078400 -389.39781 -389.39781 -1.7089528e-06 -2.0451594e-06 -8.584671e-06 5.502972e-06 -389.39781 0 1078500 -389.39781 -389.39781 9.6120843e-08 1.0116974e-07 9.0916886e-08 9.6275898e-08 -389.39781 0 1078517 -389.39781 -389.39781 5.1401114e-09 -3.9725524e-09 4.6346199e-09 1.4758267e-08 -389.39781 0 Loop time of 0.8145 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396568606 -389.397808314 -389.397808314 Force two-norm initial, final = 0.448792 4.24172e-11 Force max component initial, final = 0.418446 1.77742e-11 Final line search alpha, max atom move = 1 1.77742e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68881 | 0.68881 | 0.68881 | 0.0 | 84.57 Neigh | 0.031567 | 0.031567 | 0.031567 | 0.0 | 3.88 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 2.86 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.10 Other | | 0.06989 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1078517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078517 -389.35889 -389.35889 167.27943 107.66971 39.960144 354.20844 -389.35889 0 1078600 -389.36007 -389.36007 -6.8163236 -6.4224118 -1.3471449 -12.679414 -389.36007 0 1078700 -389.36011 -389.36011 0.55042141 1.3127916 0.52707325 -0.18860062 -389.36011 0 1078800 -389.36011 -389.36011 0.81971412 -0.15246362 1.487682 1.123924 -389.36011 0 1078900 -389.36011 -389.36011 -0.012131037 0.0040802894 -0.031971777 -0.0085016248 -389.36011 0 1079000 -389.36011 -389.36011 -0.00088593733 -0.0013156052 -0.00050634489 -0.00083586187 -389.36011 0 1079100 -389.36011 -389.36011 -0.0011652048 -0.0012618788 -0.00098711193 -0.0012466235 -389.36011 0 1079200 -389.36011 -389.36011 -6.3111114e-07 -4.0842362e-07 -1.2243515e-06 -2.6055825e-07 -389.36011 0 1079300 -389.36011 -389.36011 -3.7134383e-09 -2.855023e-08 1.8568057e-08 -1.1581417e-09 -389.36011 0 1079400 -389.36011 -389.36011 5.3705233e-09 -1.0159527e-08 3.0643061e-08 -4.371964e-09 -389.36011 0 1079452 -389.36011 -389.36011 -1.0778569e-08 -1.1852851e-08 -9.5782668e-09 -1.090459e-08 -389.36011 0 Loop time of 1.02852 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358892129 -389.36011092 -389.36011092 Force two-norm initial, final = 0.454551 2.46307e-11 Force max component initial, final = 0.426769 1.42841e-11 Final line search alpha, max atom move = 1 1.42841e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87651 | 0.87651 | 0.87651 | 0.0 | 85.22 Neigh | 0.033135 | 0.033135 | 0.033135 | 0.0 | 3.22 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 2.83 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.10 Other | | 0.08858 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1079452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079452 -389.32986 -389.32986 153.83554 91.991045 34.047879 335.46769 -389.32986 0 1079500 -389.33076 -389.33076 9.5822164 56.007199 -8.8643909 -18.396159 -389.33076 0 1079600 -389.33086 -389.33086 1.8980194 1.8180966 2.8153441 1.0606176 -389.33086 0 1079700 -389.33086 -389.33086 0.11900207 0.5413329 -0.50610518 0.32177848 -389.33086 0 1079800 -389.33086 -389.33086 0.4042291 0.2810609 0.29333199 0.6382944 -389.33086 0 1079900 -389.33086 -389.33086 0.0023820423 0.0044209932 0.0027416952 -1.6561613e-05 -389.33086 0 1080000 -389.33086 -389.33086 -4.3625384e-06 -1.9199851e-05 -4.2119925e-05 4.8232161e-05 -389.33086 0 1080052 -389.33086 -389.33086 1.5326345e-05 1.7242159e-05 -2.2257607e-05 5.0994484e-05 -389.33086 0 Loop time of 0.668045 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329858235 -389.330859477 -389.330859477 Force two-norm initial, final = 0.425519 7.06407e-08 Force max component initial, final = 0.404303 6.14491e-08 Final line search alpha, max atom move = 1 6.14491e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55071 | 0.55071 | 0.55071 | 0.0 | 82.44 Neigh | 0.041136 | 0.041136 | 0.041136 | 0.0 | 6.16 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 2.99 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.05543 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1080052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080052 -389.31058 -389.31058 130.02158 64.054866 29.488418 296.52145 -389.31058 0 1080100 -389.31117 -389.31117 -37.510207 -23.585416 -44.119662 -44.825544 -389.31117 0 1080200 -389.31126 -389.31126 -0.27086076 0.90311291 1.2392619 -2.9549571 -389.31126 0 1080300 -389.31126 -389.31126 -0.071546489 -0.051417794 -0.087577519 -0.075644152 -389.31126 0 1080400 -389.31126 -389.31126 -0.025601853 -0.032010181 -0.050009581 0.0052142021 -389.31126 0 1080500 -389.31126 -389.31126 -1.1435182e-07 7.5853783e-07 -1.0215625e-06 -8.0030797e-08 -389.31126 0 1080600 -389.31126 -389.31126 1.9141431e-07 1.8716439e-07 1.7050111e-07 2.1657742e-07 -389.31126 0 1080624 -389.31126 -389.31126 -1.8129902e-08 -1.6984457e-08 -1.6029459e-08 -2.1375789e-08 -389.31126 0 Loop time of 0.639654 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310582737 -389.311264366 -389.311264366 Force two-norm initial, final = 0.37003 4.06862e-11 Force max component initial, final = 0.35746 2.57651e-11 Final line search alpha, max atom move = 1 2.57651e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5299 | 0.5299 | 0.5299 | 0.0 | 82.84 Neigh | 0.036618 | 0.036618 | 0.036618 | 0.0 | 5.72 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 2.90 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.09 Other | | 0.05385 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080624 -389.30119 -389.30119 100.57985 29.605211 28.052547 244.08179 -389.30119 0 1080700 -389.30157 -389.30157 0.10090422 1.023589 0.64002173 -1.3608981 -389.30157 0 1080800 -389.30157 -389.30157 0.038097675 0.012328056 0.10710062 -0.0051356481 -389.30157 0 1080900 -389.30157 -389.30157 0.0031263144 0.0029084447 0.0021154124 0.004355086 -389.30157 0 1081000 -389.30157 -389.30157 -0.00073671055 -0.00080355639 -0.00066832215 -0.00073825311 -389.30157 0 1081100 -389.30157 -389.30157 8.8243908e-09 7.7123011e-07 1.2748605e-07 -8.7224299e-07 -389.30157 0 1081197 -389.30157 -389.30157 -4.2896752e-09 -1.7237863e-08 9.5520808e-09 -5.1832438e-09 -389.30157 0 Loop time of 0.639019 on 1 procs for 573 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 = -389.301188395 -389.30156888 -389.30156888 Force two-norm initial, final = 0.299752 2.60895e-11 Force max component initial, final = 0.29431 2.07892e-11 Final line search alpha, max atom move = 1 2.07892e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54226 | 0.54226 | 0.54226 | 0.0 | 84.86 Neigh | 0.021316 | 0.021316 | 0.021316 | 0.0 | 3.34 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 2.85 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.10 Other | | 0.05647 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1081197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081197 -389.30118 -389.30118 67.970113 -7.8214114 28.455334 183.27642 -389.30118 0 1081200 -389.30121 -389.30121 13.40833 14.165523 13.97623 12.083236 -389.30121 0 1081300 -389.30135 -389.30135 -5.169044 -3.6743212 -2.4667148 -9.3660962 -389.30135 0 1081400 -389.30135 -389.30135 -2.51979 -4.401451 -2.8033112 -0.35460785 -389.30135 0 1081500 -389.30136 -389.30136 -2.8689035 -3.8589533 -4.2876519 -0.46010527 -389.30136 0 1081600 -389.30136 -389.30136 -1.9341957 -3.8598273 -2.0219932 0.079233439 -389.30136 0 1081700 -389.30137 -389.30137 -0.99164367 -1.3682819 0.0023854827 -1.6090346 -389.30137 0 1081800 -389.30137 -389.30137 -0.71668766 -1.2438038 0.25120479 -1.157464 -389.30137 0 1081900 -389.30137 -389.30137 -0.30740622 -0.94821226 1.3694018 -1.3434082 -389.30137 0 1082000 -389.30137 -389.30137 0.010633454 0.032189801 0.017191868 -0.017481308 -389.30137 0 1082100 -389.30137 -389.30137 0.0001897769 -0.0018513884 0.0014465414 0.00097417769 -389.30137 0 1082200 -389.30137 -389.30137 -9.420164e-05 -6.4200176e-05 -5.555471e-05 -0.00016285003 -389.30137 0 1082300 -389.30137 -389.30137 2.14604e-06 6.0681657e-06 -1.1159108e-06 1.485865e-06 -389.30137 0 1082311 -389.30137 -389.30137 -1.8258078e-06 -7.9566067e-07 -1.3602194e-06 -3.3215433e-06 -389.30137 0 Loop time of 1.22321 on 1 procs for 1114 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301184542 -389.301367913 -389.301367913 Force two-norm initial, final = 0.225205 4.56366e-09 Force max component initial, final = 0.22103 4.00531e-09 Final line search alpha, max atom move = 1 4.00531e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 86.66 Neigh | 0.019183 | 0.019183 | 0.019183 | 0.0 | 1.57 Comm | 0.033668 | 0.033668 | 0.033668 | 0.0 | 2.75 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.10 Other | | 0.1088 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1082311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082311 -389.30966 -389.30966 35.240532 -43.547166 29.488264 119.7805 -389.30966 0 1082400 -389.30978 -389.30978 0.26102562 -1.0784406 0.99836125 0.86315619 -389.30978 0 1082500 -389.30978 -389.30978 -0.0054027873 -0.22310236 -0.15685852 0.36375252 -389.30978 0 1082513 -389.30978 -389.30978 0.056314528 0.046225765 0.026330111 0.096387707 -389.30978 0 Loop time of 0.233497 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 = -389.309663201 -389.309783765 -389.309783765 Force two-norm initial, final = 0.161468 0.000194535 Force max component initial, final = 0.144471 0.000116245 Final line search alpha, max atom move = 1 0.000116245 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19132 | 0.19132 | 0.19132 | 0.0 | 81.94 Neigh | 0.015008 | 0.015008 | 0.015008 | 0.0 | 6.43 Comm | 0.0069685 | 0.0069685 | 0.0069685 | 0.0 | 2.98 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.10 Other | | 0.01992 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082513 -389.32529 -389.32529 6.154505 -71.993437 31.091507 59.365445 -389.32529 0 1082600 -389.32545 -389.32545 -0.53067139 -0.84826047 -0.59325263 -0.15050106 -389.32545 0 1082700 -389.32545 -389.32545 0.52816167 0.73411894 0.72834009 0.12202599 -389.32545 0 1082800 -389.32545 -389.32545 0.019678626 0.03989306 -0.014474004 0.033616822 -389.32545 0 1082900 -389.32545 -389.32545 0.011411936 0.016820053 -6.8667934e-07 0.01741644 -389.32545 0 1083000 -389.32545 -389.32545 5.9865491e-07 -1.7260613e-05 1.6241753e-05 2.8148247e-06 -389.32545 0 1083041 -389.32545 -389.32545 -1.9054162e-07 -4.534169e-08 -4.8482707e-07 -4.1456105e-08 -389.32545 0 Loop time of 0.553576 on 1 procs for 528 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 = -389.325286272 -389.325446002 -389.325446002 Force two-norm initial, final = 0.127344 7.59284e-10 Force max component initial, final = 0.0868377 5.84756e-10 Final line search alpha, max atom move = 1 5.84756e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48292 | 0.48292 | 0.48292 | 0.0 | 87.24 Neigh | 0.0053775 | 0.0053775 | 0.0053775 | 0.0 | 0.97 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 2.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.04942 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1083041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083041 -389.34613 -389.34613 -17.692391 -91.132168 32.152404 5.9025917 -389.34613 0 1083100 -389.34637 -389.34637 -0.076806516 -0.06896325 -0.28498059 0.12352429 -389.34637 0 1083200 -389.34637 -389.34637 0.0011259727 -0.0041379161 0.0063404101 0.0011754241 -389.34637 0 1083300 -389.34637 -389.34637 -0.00020780817 -0.00087852427 -0.00057863142 0.00083373117 -389.34637 0 1083396 -389.34637 -389.34637 1.447328e-05 1.7162698e-05 1.1467405e-05 1.4789736e-05 -389.34637 0 Loop time of 0.379174 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346132898 -389.346366378 -389.346366378 Force two-norm initial, final = 0.12885 3.07568e-08 Force max component initial, final = 0.109922 2.07036e-08 Final line search alpha, max atom move = 1 2.07036e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32639 | 0.32639 | 0.32639 | 0.0 | 86.08 Neigh | 0.0091512 | 0.0091512 | 0.0091512 | 0.0 | 2.41 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 2.75 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.10 Other | | 0.03277 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1083396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083396 -389.36956 -389.36956 -35.154522 -100.42259 32.155899 -37.196877 -389.36956 0 1083400 -389.36966 -389.36966 -174.88405 -55.294763 -305.3797 -163.97769 -389.36966 0 1083500 -389.36984 -389.36984 -0.015085818 0.025747758 -0.76716099 0.69615577 -389.36984 0 1083600 -389.36984 -389.36984 0.075829612 0.27240788 -0.10569735 0.060778305 -389.36984 0 1083700 -389.36984 -389.36984 -0.023393187 -0.06702405 0.099637644 -0.10279316 -389.36984 0 1083800 -389.36984 -389.36984 -0.003818362 0.058538653 -0.005063766 -0.064929973 -389.36984 0 1083900 -389.36984 -389.36984 -6.6888842e-05 0.0009429176 -0.00099977959 -0.00014380453 -389.36984 0 1083919 -389.36984 -389.36984 0.00026773434 0.0023612194 -0.0013202383 -0.00023777811 -389.36984 0 Loop time of 0.571332 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369560129 -389.369837604 -389.369837604 Force two-norm initial, final = 0.146223 3.3115e-06 Force max component initial, final = 0.121123 2.84816e-06 Final line search alpha, max atom move = 1 2.84816e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49826 | 0.49826 | 0.49826 | 0.0 | 87.21 Neigh | 0.0049593 | 0.0049593 | 0.0049593 | 0.0 | 0.87 Comm | 0.015658 | 0.015658 | 0.015658 | 0.0 | 2.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.10 Other | | 0.05172 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083919 -389.39221 -389.39221 -43.700655 -97.860965 31.41747 -64.658469 -389.39221 0 1084000 -389.39246 -389.39246 0.12046354 0.08410777 -0.22975339 0.50703625 -389.39246 0 1084100 -389.39246 -389.39246 0.00022904346 -0.013679489 0.0031793725 0.011187247 -389.39246 0 1084200 -389.39246 -389.39246 -0.00037497187 -0.00034426022 -0.00028395299 -0.0004967024 -389.39246 0 1084300 -389.39246 -389.39246 -4.1818597e-07 -7.323489e-07 -6.1884318e-07 9.6634175e-08 -389.39246 0 1084400 -389.39246 -389.39246 5.0835005e-09 -1.6839521e-09 1.13498e-08 5.5846538e-09 -389.39246 0 1084500 -389.39246 -389.39246 1.9191599e-09 3.7010959e-09 1.2978981e-09 7.5848574e-10 -389.39246 0 1084510 -389.39246 -389.39246 2.9627875e-09 1.4255279e-09 5.8263968e-09 1.6364378e-09 -389.39246 0 Loop time of 0.621889 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392208245 -389.392461124 -389.392461124 Force two-norm initial, final = 0.155194 8.42076e-12 Force max component initial, final = 0.118025 7.02559e-12 Final line search alpha, max atom move = 1 7.02559e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54413 | 0.54413 | 0.54413 | 0.0 | 87.50 Neigh | 0.0038967 | 0.0038967 | 0.0038967 | 0.0 | 0.63 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 2.75 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.10 Other | | 0.056 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1084510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084510 -389.41022 -389.41022 -41.084482 -82.814187 32.484427 -72.923686 -389.41022 0 1084600 -389.41038 -389.41038 -1.1180854 -1.8776837 -1.2730718 -0.2035007 -389.41038 0 1084700 -389.41038 -389.41038 -0.36946712 -0.15169125 -0.62656546 -0.33014463 -389.41038 0 1084800 -389.41038 -389.41038 -0.66311696 -1.1215321 -0.063550512 -0.80426829 -389.41038 0 1084900 -389.41038 -389.41038 -0.057267101 -0.061310608 -0.060812021 -0.049678673 -389.41038 0 1085000 -389.41038 -389.41038 0.0010609092 0.0012271752 0.00090642395 0.0010491284 -389.41038 0 1085100 -389.41038 -389.41038 1.3314892e-06 3.6559129e-06 -2.5892896e-06 2.9278444e-06 -389.41038 0 1085200 -389.41038 -389.41038 -2.2364798e-10 -1.1986316e-09 1.3984225e-09 -8.7073483e-10 -389.41038 0 1085207 -389.41038 -389.41038 -6.2793784e-09 -1.2166413e-08 8.4734373e-09 -1.5145159e-08 -389.41038 0 Loop time of 0.758852 on 1 procs for 697 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 = -389.410215135 -389.410377392 -389.410377392 Force two-norm initial, final = 0.143972 2.65933e-11 Force max component initial, final = 0.0998697 1.82643e-11 Final line search alpha, max atom move = 1 1.82643e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66318 | 0.66318 | 0.66318 | 0.0 | 87.39 Neigh | 0.0049748 | 0.0049748 | 0.0049748 | 0.0 | 0.66 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 2.74 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.06898 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085207 -389.41954 -389.41954 -27.176767 -58.338093 38.052978 -61.245187 -389.41954 0 1085300 -389.41959 -389.41959 0.11279761 -0.21756541 0.06071199 0.49524624 -389.41959 0 1085400 -389.41959 -389.41959 0.13923114 -0.27438339 0.41086193 0.28121486 -389.41959 0 1085500 -389.41959 -389.41959 -0.0040806352 -0.0052561591 -0.0023449425 -0.0046408041 -389.41959 0 1085583 -389.41959 -389.41959 0.00024701132 0.00065593376 -0.00013905964 0.00022415985 -389.41959 0 Loop time of 0.402928 on 1 procs for 376 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419537518 -389.419592214 -389.419592214 Force two-norm initial, final = 0.113353 8.63065e-07 Force max component initial, final = 0.0738532 7.9098e-07 Final line search alpha, max atom move = 1 7.9098e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34355 | 0.34355 | 0.34355 | 0.0 | 85.26 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 3.08 Comm | 0.011527 | 0.011527 | 0.011527 | 0.0 | 2.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.10 Other | | 0.03498 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085583 -389.41644 -389.41644 -4.1481588 -30.626232 48.500129 -30.318373 -389.41644 0 1085600 -389.41645 -389.41645 -1.2238987 -0.8498055 -1.4018438 -1.4200467 -389.41645 0 1085700 -389.41645 -389.41645 -0.349351 -0.23802813 -0.47957318 -0.3304517 -389.41645 0 1085800 -389.41645 -389.41645 0.00070182773 0.0017798015 0.0013406352 -0.0010149535 -389.41645 0 1085900 -389.41645 -389.41645 1.9571624e-05 0.00018742501 7.6911478e-05 -0.00020562162 -389.41645 0 1086000 -389.41645 -389.41645 -2.8357666e-06 -2.9474422e-06 -2.7754421e-06 -2.7844155e-06 -389.41645 0 1086100 -389.41645 -389.41645 -5.7250253e-09 -5.7904308e-09 -3.8403376e-09 -7.5443074e-09 -389.41645 0 1086151 -389.41645 -389.41645 -1.2565419e-08 -1.2280366e-08 -1.5279411e-08 -1.0136481e-08 -389.41645 0 Loop time of 0.567318 on 1 procs for 568 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 = -389.416438721 -389.416451723 -389.416451723 Force two-norm initial, final = 0.0789225 2.68899e-11 Force max component initial, final = 0.0584817 1.84223e-11 Final line search alpha, max atom move = 1 1.84223e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49816 | 0.49816 | 0.49816 | 0.0 | 87.81 Neigh | 0.0024602 | 0.0024602 | 0.0024602 | 0.0 | 0.43 Comm | 0.015595 | 0.015595 | 0.015595 | 0.0 | 2.75 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.11 Other | | 0.05034 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1086151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086151 -389.39805 -389.39805 25.128047 -6.992416 63.710337 18.666219 -389.39805 0 1086200 -389.39819 -389.39819 -1.3720437 1.6161725 -4.3911695 -1.3411341 -389.39819 0 1086300 -389.39819 -389.39819 -0.5400333 -0.028953864 -1.0269702 -0.56417583 -389.39819 0 1086400 -389.39819 -389.39819 -0.12687248 -0.27189662 0.022810386 -0.13153121 -389.39819 0 1086500 -389.39819 -389.39819 -0.040948116 -0.038623401 -0.042267786 -0.041953161 -389.39819 0 1086600 -389.39819 -389.39819 0.0023400501 0.0022286678 0.0024439406 0.0023475419 -389.39819 0 1086700 -389.39819 -389.39819 0.0001116659 0.00013347814 9.8183328e-05 0.00010333621 -389.39819 0 1086800 -389.39819 -389.39819 1.0074041e-07 8.9239151e-08 -3.1473839e-07 5.2772047e-07 -389.39819 0 1086856 -389.39819 -389.39819 -1.3931721e-08 1.6169105e-09 -2.2180785e-08 -2.1231289e-08 -389.39819 0 Loop time of 0.750794 on 1 procs for 705 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 = -389.398052579 -389.398191881 -389.398191881 Force two-norm initial, final = 0.0907468 4.10859e-11 Force max component initial, final = 0.0768216 2.67443e-11 Final line search alpha, max atom move = 1 2.67443e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65907 | 0.65907 | 0.65907 | 0.0 | 87.78 Neigh | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.26 Comm | 0.02052 | 0.02052 | 0.02052 | 0.0 | 2.73 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.06835 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1086856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086856 -389.36294 -389.36294 58.645614 8.7667882 82.756965 84.413088 -389.36294 0 1086900 -389.36347 -389.36347 9.5256793 -0.1081833 14.740878 13.944343 -389.36347 0 1087000 -389.36348 -389.36348 -0.13033209 1.0234877 -0.76895303 -0.64553092 -389.36348 0 1087100 -389.36348 -389.36348 -0.063422921 -0.025576072 -0.13060122 -0.034091475 -389.36348 0 1087200 -389.36348 -389.36348 0.000648427 0.00047485424 0.00062697497 0.00084345179 -389.36348 0 1087300 -389.36348 -389.36348 2.7770796e-07 -2.7828546e-08 7.2803187e-07 1.3292057e-07 -389.36348 0 1087394 -389.36348 -389.36348 6.7375782e-10 3.762805e-09 3.8795093e-09 -5.6210408e-09 -389.36348 0 Loop time of 0.564664 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362936266 -389.363484697 -389.363484697 Force two-norm initial, final = 0.162807 1.03924e-11 Force max component initial, final = 0.10179 6.77833e-12 Final line search alpha, max atom move = 1 6.77833e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48358 | 0.48358 | 0.48358 | 0.0 | 85.64 Neigh | 0.014526 | 0.014526 | 0.014526 | 0.0 | 2.57 Comm | 0.016228 | 0.016228 | 0.016228 | 0.0 | 2.87 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.09 Other | | 0.04968 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1087394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087394 -389.31162 -389.31162 100.34464 27.990495 104.38803 168.65541 -389.31162 0 1087400 -389.31264 -389.31264 9.2031553 -20.346404 34.123428 13.832443 -389.31264 0 1087500 -389.313 -389.313 -6.8732305 -6.8307255 -6.1214915 -7.6674746 -389.313 0 1087600 -389.313 -389.313 -0.49261633 -1.5325998 0.35381139 -0.29906058 -389.313 0 1087700 -389.313 -389.313 -0.15566207 -0.11254644 -0.17595992 -0.17847985 -389.313 0 1087743 -389.313 -389.313 0.031328552 -0.0079365586 0.081448663 0.02047355 -389.313 0 Loop time of 0.373318 on 1 procs for 349 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 = -389.311620304 -389.313001884 -389.313001884 Force two-norm initial, final = 0.268247 0.000154857 Force max component initial, final = 0.203397 9.8233e-05 Final line search alpha, max atom move = 1 9.8233e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31534 | 0.31534 | 0.31534 | 0.0 | 84.47 Neigh | 0.014652 | 0.014652 | 0.014652 | 0.0 | 3.92 Comm | 0.010813 | 0.010813 | 0.010813 | 0.0 | 2.90 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.12 Other | | 0.032 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1087743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087743 -389.24713 -389.24713 153.21915 64.472453 126.67741 268.50758 -389.24713 0 1087800 -389.24982 -389.24982 -4.3567553 -10.838124 -2.4903006 0.25815882 -389.24982 0 1087900 -389.24991 -389.24991 0.027600864 0.49815066 -2.4318356 2.0164875 -389.24991 0 1088000 -389.24992 -389.24992 -0.18805195 -0.31516603 -0.18646186 -0.06252796 -389.24992 0 1088100 -389.24992 -389.24992 -0.31332811 -0.43868479 -0.2851954 -0.21610415 -389.24992 0 1088200 -389.24992 -389.24992 0.012617873 0.0047041759 -0.021734269 0.05488371 -389.24992 0 1088300 -389.24992 -389.24992 -0.0025580039 -0.0024931951 -0.0030608022 -0.0021200143 -389.24992 0 1088400 -389.24992 -389.24992 0.00025207794 0.00027629868 0.00048743826 -7.5031128e-06 -389.24992 0 1088500 -389.24992 -389.24992 -3.3043884e-06 -2.7194428e-06 -3.2901218e-06 -3.9036006e-06 -389.24992 0 1088600 -389.24992 -389.24992 2.2789516e-08 2.0790328e-08 2.4905724e-08 2.2672496e-08 -389.24992 0 1088700 -389.24992 -389.24992 -9.1625975e-09 -7.5439928e-09 -8.1494065e-09 -1.1794393e-08 -389.24992 0 1088800 -389.24992 -389.24992 4.8822873e-10 3.9133924e-10 3.1552402e-10 7.5782294e-10 -389.24992 0 1088803 -389.24992 -389.24992 2.1423289e-09 3.393621e-09 4.1414871e-09 -1.1081214e-09 -389.24992 0 Loop time of 1.1453 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24712596 -389.249915795 -389.249915795 Force two-norm initial, final = 0.398285 6.72218e-12 Force max component initial, final = 0.323884 4.99649e-12 Final line search alpha, max atom move = 1 4.99649e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98992 | 0.98992 | 0.98992 | 0.0 | 86.43 Neigh | 0.019754 | 0.019754 | 0.019754 | 0.0 | 1.72 Comm | 0.031929 | 0.031929 | 0.031929 | 0.0 | 2.79 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.10 Other | | 0.1023 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1088803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088803 -389.17538 -389.17538 212.87004 116.84354 146.40297 375.3636 -389.17538 0 1088900 -389.18015 -389.18015 0.63851217 -1.6642195 2.8196838 0.76007225 -389.18015 0 1089000 -389.1802 -389.1802 0.62316009 -0.026463329 1.8243824 0.071561202 -389.1802 0 1089100 -389.1802 -389.1802 0.40579065 0.14838537 0.91592786 0.15305873 -389.1802 0 1089200 -389.1802 -389.1802 -0.12286286 -0.9626953 -0.1070933 0.70120002 -389.1802 0 1089300 -389.1802 -389.1802 -0.010175608 -0.019433223 0.0015404402 -0.012634042 -389.1802 0 1089400 -389.1802 -389.1802 -0.022225402 0.0021877735 -0.058727694 -0.010136287 -389.1802 0 1089500 -389.1802 -389.1802 -0.00084768081 0.0030093023 -0.0041486604 -0.0014036843 -389.1802 0 1089600 -389.1802 -389.1802 -4.8206536e-07 2.2835627e-05 -2.563945e-05 1.3576266e-06 -389.1802 0 1089700 -389.1802 -389.1802 2.93762e-09 6.7408286e-09 2.0817981e-08 -1.874595e-08 -389.1802 0 1089787 -389.1802 -389.1802 2.6385563e-08 3.8886337e-08 1.7125987e-08 2.3144365e-08 -389.1802 0 Loop time of 1.01625 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175384117 -389.180201703 -389.180201703 Force two-norm initial, final = 0.54151 5.84648e-11 Force max component initial, final = 0.452928 4.69523e-11 Final line search alpha, max atom move = 1 4.69523e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88321 | 0.88321 | 0.88321 | 0.0 | 86.91 Neigh | 0.014596 | 0.014596 | 0.014596 | 0.0 | 1.44 Comm | 0.028015 | 0.028015 | 0.028015 | 0.0 | 2.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.10 Other | | 0.08926 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1089787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089787 -389.10492 -389.10492 272.74139 180.30749 160.14401 477.77267 -389.10492 0 1089800 -389.11034 -389.11034 44.883224 -10.644072 -29.535276 174.82902 -389.11034 0 1089900 -389.11216 -389.11216 11.223758 38.769348 -14.163275 9.0652007 -389.11216 0 1090000 -389.11221 -389.11221 1.8482763 1.5650521 1.6107618 2.3690149 -389.11221 0 1090100 -389.11221 -389.11221 -0.004400991 -0.016202896 -0.0032649091 0.0062648318 -389.11221 0 1090200 -389.11221 -389.11221 -3.7718694e-05 -0.00028595638 0.00021818877 -4.5388478e-05 -389.11221 0 1090300 -389.11221 -389.11221 -4.9342286e-08 -4.025576e-07 1.2769915e-07 1.268316e-07 -389.11221 0 1090393 -389.11221 -389.11221 4.4582581e-09 2.9957414e-08 -7.0779232e-09 -9.5047168e-09 -389.11221 0 Loop time of 0.686495 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104920488 -389.112213025 -389.112213025 Force two-norm initial, final = 0.682872 3.92358e-11 Force max component initial, final = 0.576779 3.6194e-11 Final line search alpha, max atom move = 1 3.6194e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5673 | 0.5673 | 0.5673 | 0.0 | 82.64 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 5.75 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.97 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.05855 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1090393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090393 -389.04551 -389.04551 324.26626 247.50133 164.13131 561.16615 -389.04551 0 1090400 -389.05105 -389.05105 -33.744767 -38.969293 97.222912 -159.48792 -389.05105 0 1090500 -389.05506 -389.05506 -9.9053892 -24.24903 -1.8285456 -3.6385924 -389.05506 0 1090600 -389.05512 -389.05512 -0.59200291 -0.47263004 -0.53232845 -0.77105023 -389.05512 0 1090700 -389.05512 -389.05512 -0.033776034 -0.13167223 -0.44089428 0.47123841 -389.05512 0 1090800 -389.05512 -389.05512 0.0031006947 0.0036763204 0.00049115148 0.0051346121 -389.05512 0 1090900 -389.05512 -389.05512 0.00048524222 -0.0013679746 0.00015233478 0.0026713664 -389.05512 0 1090926 -389.05512 -389.05512 -0.00026271468 -0.00030871408 -0.00015770318 -0.00032172678 -389.05512 0 Loop time of 0.638254 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 = -389.045511077 -389.055123384 -389.055123384 Force two-norm initial, final = 0.802744 1.01289e-06 Force max component initial, final = 0.677902 3.88654e-07 Final line search alpha, max atom move = 1 3.88654e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50133 | 0.50133 | 0.50133 | 0.0 | 78.55 Neigh | 0.064872 | 0.064872 | 0.064872 | 0.0 | 10.16 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 3.12 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.05144 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 123 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090926 -389.00539 -389.00539 356.96461 306.36424 155.79965 608.72995 -389.00539 0 1091000 -389.01562 -389.01562 -29.124259 -38.71808 -26.191875 -22.462823 -389.01562 0 1091100 -389.01611 -389.01611 -3.6357457 -7.0328714 0.34101641 -4.2153822 -389.01611 0 1091200 -389.01612 -389.01612 1.8575009 2.2397885 1.8318492 1.5008649 -389.01612 0 1091300 -389.01612 -389.01612 -0.19511136 -0.58888855 0.0064926497 -0.0029381815 -389.01612 0 1091400 -389.01612 -389.01612 -0.0028814544 -0.0056906235 0.0011168992 -0.004070639 -389.01612 0 1091500 -389.01612 -389.01612 -2.6164831e-06 1.1802698e-05 2.7824728e-06 -2.243462e-05 -389.01612 0 1091600 -389.01612 -389.01612 5.6142856e-09 1.3942106e-08 1.0856666e-08 -7.9559154e-09 -389.01612 0 1091692 -389.01612 -389.01612 -2.7347034e-08 -2.0399494e-09 -3.2710127e-08 -4.7291026e-08 -389.01612 0 Loop time of 0.878925 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005388376 -389.016122083 -389.016122083 Force two-norm initial, final = 0.877363 7.07548e-11 Force max component initial, final = 0.735965 5.71761e-11 Final line search alpha, max atom move = 1 5.71761e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72826 | 0.72826 | 0.72826 | 0.0 | 82.86 Neigh | 0.048572 | 0.048572 | 0.048572 | 0.0 | 5.53 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 2.94 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.11 Other | | 0.07516 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 99 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 : 1091692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091692 -389.02243 -389.02243 -118.39622 -36.838484 -110.48899 -207.86119 -389.02243 0 1091700 -389.02289 -389.02289 29.948531 24.438824 26.253109 39.153659 -389.02289 0 1091800 -389.02333 -389.02333 2.4077693 2.3997105 2.8462426 1.9773547 -389.02333 0 1091900 -389.02333 -389.02333 -0.15653917 -0.26963542 0.30835719 -0.50833928 -389.02333 0 1092000 -389.02333 -389.02333 -0.17641033 -0.16022707 -0.23643658 -0.13256735 -389.02333 0 1092100 -389.02333 -389.02333 0.02000174 0.022950285 0.028608388 0.0084465461 -389.02333 0 1092200 -389.02333 -389.02333 0.0084901607 0.0097552453 0.010666297 0.0050489404 -389.02333 0 1092300 -389.02333 -389.02333 0.0021432596 0.0072266513 -0.0066045976 0.0058077249 -389.02333 0 1092354 -389.02333 -389.02333 0.00047126387 -0.00047858968 0.0011255103 0.00076687102 -389.02333 0 Loop time of 0.709383 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022427646 -389.023331568 -389.023331568 Force two-norm initial, final = 0.294121 3.41592e-06 Force max component initial, final = 0.251538 1.3617e-06 Final line search alpha, max atom move = 1 1.3617e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60266 | 0.60266 | 0.60266 | 0.0 | 84.96 Neigh | 0.024694 | 0.024694 | 0.024694 | 0.0 | 3.48 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 2.86 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.06093 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1092354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092354 -388.99004 -388.99004 350.00231 331.59735 125.73368 592.67589 -388.99004 0 1092400 -388.99905 -388.99905 3.4167089 3.8057155 -3.2974597 9.7418707 -388.99905 0 1092500 -388.99963 -388.99963 0.60752765 5.8396614 -2.9437003 -1.0733782 -388.99963 0 1092600 -388.99965 -388.99965 -0.046648216 -0.098096443 -0.10166082 0.059812614 -388.99965 0 1092700 -388.99965 -388.99965 0.15582297 -0.073211689 0.37726679 0.16341382 -388.99965 0 1092800 -388.99965 -388.99965 0.028869052 0.027287056 0.033335567 0.025984532 -388.99965 0 1092900 -388.99965 -388.99965 -5.7722655e-05 -0.00067088203 0.00014813401 0.00034958005 -388.99965 0 1093000 -388.99965 -388.99965 -3.4199282e-06 8.1899601e-05 -1.4682512e-05 -7.7476873e-05 -388.99965 0 1093006 -388.99965 -388.99965 -6.7195514e-07 1.8064481e-05 -4.8782452e-06 -1.5202101e-05 -388.99965 0 Loop time of 0.754327 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990043787 -388.999650856 -388.999650856 Force two-norm initial, final = 0.862444 3.04635e-08 Force max component initial, final = 0.717004 2.18701e-08 Final line search alpha, max atom move = 1 2.18701e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62667 | 0.62667 | 0.62667 | 0.0 | 83.08 Neigh | 0.038921 | 0.038921 | 0.038921 | 0.0 | 5.16 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 2.98 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.10 Other | | 0.06537 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1093006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093006 -388.98601 -388.98601 330.1878 340.0947 100.64111 549.82758 -388.98601 0 1093100 -388.9933 -388.9933 -29.074389 -8.4617158 -71.101898 -7.6595522 -388.9933 0 1093200 -388.99348 -388.99348 1.7231896 1.5039915 2.1431762 1.522401 -388.99348 0 1093300 -388.99349 -388.99349 -0.11423027 -0.17674305 0.027850111 -0.19379787 -388.99349 0 1093400 -388.99349 -388.99349 -0.037406938 -0.062429441 -0.031039925 -0.01875145 -388.99349 0 1093500 -388.99349 -388.99349 -0.00021106492 -0.0009090569 -0.00042926249 0.00070512464 -388.99349 0 1093600 -388.99349 -388.99349 -1.777821e-06 -2.1567825e-07 1.2953536e-05 -1.807132e-05 -388.99349 0 1093700 -388.99349 -388.99349 -1.7530073e-07 -2.5165342e-07 -5.8864515e-08 -2.1538425e-07 -388.99349 0 1093800 -388.99349 -388.99349 3.1416729e-09 9.6624635e-09 -2.4009851e-09 2.1635403e-09 -388.99349 0 1093813 -388.99349 -388.99349 -7.6538497e-10 -1.5494907e-09 -2.5122878e-10 -4.9543538e-10 -388.99349 0 Loop time of 0.880133 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986005534 -388.993487167 -388.993487167 Force two-norm initial, final = 0.813126 7.85603e-12 Force max component initial, final = 0.665758 1.94837e-12 Final line search alpha, max atom move = 1 1.94837e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72567 | 0.72567 | 0.72567 | 0.0 | 82.45 Neigh | 0.05297 | 0.05297 | 0.05297 | 0.0 | 6.02 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 2.98 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.09 Other | | 0.07425 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1093813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093813 -388.99439 -388.99439 285.66355 316.5621 73.08608 467.34247 -388.99439 0 1093900 -388.999 -388.999 -22.13008 -14.711727 -31.098119 -20.580393 -388.999 0 1094000 -388.99917 -388.99917 2.7334163 6.1843991 0.71641417 1.2994355 -388.99917 0 1094100 -388.99918 -388.99918 2.5600451 1.7622018 4.9365407 0.98139291 -388.99918 0 1094200 -388.99919 -388.99919 1.7940914 2.1377015 1.7991693 1.4454033 -388.99919 0 1094300 -388.9992 -388.9992 -0.055095636 -0.1226488 -0.09080741 0.048169302 -388.9992 0 1094400 -388.9992 -388.9992 -0.078739743 -0.09653705 -0.06984835 -0.069833828 -388.9992 0 1094500 -388.9992 -388.9992 -0.038512655 -0.0063288423 -0.074985798 -0.034223325 -388.9992 0 1094600 -388.9992 -388.9992 8.583813e-05 0.0011941863 0.00070319557 -0.0016398675 -388.9992 0 1094700 -388.9992 -388.9992 -1.4357287e-05 -3.8220211e-06 -3.0805979e-05 -8.4438616e-06 -388.9992 0 1094800 -388.9992 -388.9992 1.0638034e-06 1.363765e-06 1.813444e-06 1.4201114e-08 -388.9992 0 1094900 -388.9992 -388.9992 6.733172e-09 1.9797353e-08 -1.6778513e-08 1.7180676e-08 -388.9992 0 1094955 -388.9992 -388.9992 -4.9282794e-09 -4.7984073e-09 -5.8831121e-09 -4.1033188e-09 -388.9992 0 Loop time of 1.25573 on 1 procs for 1142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994388679 -388.999195482 -388.999195482 Force two-norm initial, final = 0.704838 1.1772e-11 Force max component initial, final = 0.566325 7.13506e-12 Final line search alpha, max atom move = 1 7.13506e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 84.28 Neigh | 0.050507 | 0.050507 | 0.050507 | 0.0 | 4.02 Comm | 0.036305 | 0.036305 | 0.036305 | 0.0 | 2.89 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.14 Other | | 0.1085 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1094955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094955 -389.00778 -389.00778 224.32015 266.06921 46.461629 360.42963 -389.00778 0 1095000 -389.01021 -389.01021 2.0478634 2.0727265 2.0855525 1.9853111 -389.01021 0 1095100 -389.01034 -389.01034 -0.13914606 -0.099671851 -0.020570379 -0.29719594 -389.01034 0 1095200 -389.01034 -389.01034 -0.49957472 -0.070246268 -1.1793903 -0.24908754 -389.01034 0 1095300 -389.01034 -389.01034 -0.13937994 -0.16424531 0.042045721 -0.29594024 -389.01034 0 1095400 -389.01034 -389.01034 -0.0038609871 -0.028370564 0.0051925506 0.011595052 -389.01034 0 1095500 -389.01034 -389.01034 0.0060386018 -0.017413489 0.016488878 0.019040416 -389.01034 0 1095600 -389.01034 -389.01034 0.00071802564 0.00086240825 0.00039210967 0.00089955901 -389.01034 0 1095665 -389.01034 -389.01034 -3.7613476e-05 -4.9488169e-05 -6.2755867e-05 -5.9639286e-07 -389.01034 0 Loop time of 0.8014 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007777236 -389.010342286 -389.010342286 Force two-norm initial, final = 0.556374 4.36117e-07 Force max component initial, final = 0.437038 8.80951e-08 Final line search alpha, max atom move = 1 8.80951e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68151 | 0.68151 | 0.68151 | 0.0 | 85.04 Neigh | 0.02563 | 0.02563 | 0.02563 | 0.0 | 3.20 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 2.84 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.07055 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1095665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095665 -389.02044 -389.02044 154.58014 197.39233 22.152064 244.19602 -389.02044 0 1095700 -389.02139 -389.02139 43.545883 -2.4110982 105.92747 27.121278 -389.02139 0 1095800 -389.02153 -389.02153 -0.065491746 -0.9132948 0.95203624 -0.23521668 -389.02153 0 1095900 -389.02153 -389.02153 -0.28243256 -0.14518913 -0.47433227 -0.22777627 -389.02153 0 1096000 -389.02153 -389.02153 -0.0023317548 -0.00089417982 -0.0030389352 -0.0030621494 -389.02153 0 1096007 -389.02153 -389.02153 0.00033644937 0.0013626837 0.001298039 -0.0016513746 -389.02153 0 Loop time of 0.387945 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02044081 -389.021529109 -389.021529109 Force two-norm initial, final = 0.38814 7.71262e-06 Force max component initial, final = 0.29623 2.00329e-06 Final line search alpha, max atom move = 1 2.00329e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32141 | 0.32141 | 0.32141 | 0.0 | 82.85 Neigh | 0.021862 | 0.021862 | 0.021862 | 0.0 | 5.64 Comm | 0.011336 | 0.011336 | 0.011336 | 0.0 | 2.92 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.03288 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 1096007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096007 -389.02876 -389.02876 82.669874 119.29235 0.42176807 128.2955 -389.02876 0 1096100 -389.02904 -389.02904 -0.76265723 -2.3569183 1.323041 -1.2540944 -389.02904 0 1096200 -389.02905 -389.02905 0.21769594 -0.023430968 0.26642721 0.41009159 -389.02905 0 1096300 -389.02905 -389.02905 0.12636715 0.11171059 0.31364852 -0.046257648 -389.02905 0 1096400 -389.02905 -389.02905 -0.43728888 -0.53565922 -0.34542525 -0.43078217 -389.02905 0 1096500 -389.02905 -389.02905 -0.00024704983 0.00284123 -0.0025077215 -0.0010746579 -389.02905 0 1096600 -389.02905 -389.02905 -1.0031923e-05 -2.3070522e-05 -1.0628229e-05 3.6029813e-06 -389.02905 0 1096700 -389.02905 -389.02905 -2.6769227e-07 -1.6471181e-06 5.5137922e-07 2.9266207e-07 -389.02905 0 1096709 -389.02905 -389.02905 1.3465078e-07 1.21119e-07 1.2865026e-07 1.5418308e-07 -389.02905 0 Loop time of 0.771394 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028758243 -389.029046608 -389.029046608 Force two-norm initial, final = 0.215569 4.76726e-10 Force max component initial, final = 0.155678 1.87092e-10 Final line search alpha, max atom move = 1 1.87092e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65806 | 0.65806 | 0.65806 | 0.0 | 85.31 Neigh | 0.02289 | 0.02289 | 0.02289 | 0.0 | 2.97 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 2.86 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.10 Other | | 0.0675 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 1096709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096709 -389.03085 -389.03085 12.281717 38.8711 -19.166735 17.140785 -389.03085 0 1096800 -389.03086 -389.03086 -1.1482798 -0.84162585 -0.86582007 -1.7373936 -389.03086 0 1096900 -389.03086 -389.03086 -0.010427141 0.053863554 0.06424949 -0.14939447 -389.03086 0 1097000 -389.03086 -389.03086 0.058032417 0.091889164 0.078194564 0.0040135217 -389.03086 0 1097100 -389.03086 -389.03086 0.00027878941 0.0018917252 -0.00023914352 -0.0008162135 -389.03086 0 1097200 -389.03086 -389.03086 4.082245e-05 6.8145084e-05 6.886398e-06 4.7435867e-05 -389.03086 0 1097300 -389.03086 -389.03086 5.2731472e-07 -2.2182207e-06 1.6598344e-06 2.1403304e-06 -389.03086 0 1097400 -389.03086 -389.03086 2.2437062e-08 1.307192e-08 9.379793e-09 4.4859474e-08 -389.03086 0 1097500 -389.03086 -389.03086 -6.0505731e-09 -3.0362012e-08 2.0510513e-08 -8.3002199e-09 -389.03086 0 1097541 -389.03086 -389.03086 6.3158273e-09 1.3762165e-08 8.8835838e-09 -3.698267e-09 -389.03086 0 Loop time of 0.901671 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030853222 -389.030859428 -389.030859428 Force two-norm initial, final = 0.0567343 2.15108e-11 Force max component initial, final = 0.0471742 1.67014e-11 Final line search alpha, max atom move = 1 1.67014e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79192 | 0.79192 | 0.79192 | 0.0 | 87.83 Neigh | 0.003293 | 0.003293 | 0.003293 | 0.0 | 0.37 Comm | 0.024424 | 0.024424 | 0.024424 | 0.0 | 2.71 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.10 Other | | 0.08098 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 1097541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097541 -389.02638 -389.02638 -56.52007 -41.384258 -38.061852 -90.114101 -389.02638 0 1097600 -389.02652 -389.02652 -0.37094877 -0.31579688 -0.4365371 -0.36051233 -389.02652 0 1097700 -389.02653 -389.02653 -0.27069115 -0.24789997 -0.13742189 -0.42675158 -389.02653 0 1097800 -389.02653 -389.02653 -0.35080531 -0.1347643 -0.32137084 -0.59628079 -389.02653 0 1097900 -389.02653 -389.02653 0.18826954 0.41264688 0.043065082 0.10909665 -389.02653 0 1098000 -389.02653 -389.02653 -0.0084887095 -0.012188597 -0.011587303 -0.001690228 -389.02653 0 1098100 -389.02653 -389.02653 -0.00023430369 -6.3537321e-05 -0.00076656418 0.00012719044 -389.02653 0 1098108 -389.02653 -389.02653 -0.0089589457 -0.0084723789 -0.010099356 -0.0083051017 -389.02653 0 Loop time of 0.583704 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026382132 -389.026528129 -389.026528129 Force two-norm initial, final = 0.131449 1.89673e-05 Force max component initial, final = 0.109365 1.22557e-05 Final line search alpha, max atom move = 1 1.22557e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50481 | 0.50481 | 0.50481 | 0.0 | 86.48 Neigh | 0.012363 | 0.012363 | 0.012363 | 0.0 | 2.12 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 2.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.10 Other | | 0.04973 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1098108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098108 -389.01645 -389.01645 -124.50644 -120.36632 -57.48206 -195.67094 -389.01645 0 1098200 -389.01716 -389.01716 -9.0752179 -6.7437989 1.9208894 -22.402744 -389.01716 0 1098300 -389.01717 -389.01717 0.11321783 -0.03569736 0.33044381 0.044907049 -389.01717 0 1098400 -389.01717 -389.01717 -0.0039978807 -0.016307937 0.031033844 -0.026719549 -389.01717 0 1098500 -389.01717 -389.01717 0.001152698 0.0038388458 -0.035546579 0.035165828 -389.01717 0 1098585 -389.01717 -389.01717 3.0724046e-07 5.1943962e-05 -3.2548793e-05 -1.8473448e-05 -389.01717 0 Loop time of 0.550528 on 1 procs for 477 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 = -389.0164505 -389.017171062 -389.017171062 Force two-norm initial, final = 0.292761 1.05035e-07 Force max component initial, final = 0.237448 6.3023e-08 Final line search alpha, max atom move = 1 6.3023e-08 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45448 | 0.45448 | 0.45448 | 0.0 | 82.55 Neigh | 0.032193 | 0.032193 | 0.032193 | 0.0 | 5.85 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.04706 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1098585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098585 -389.00371 -389.00371 -191.39968 -194.71395 -77.844202 -301.6409 -389.00371 0 1098600 -389.0051 -389.0051 47.604901 97.991061 -27.622879 72.44652 -389.0051 0 1098700 -389.00556 -389.00556 -7.4686565 -5.1513687 -7.8010534 -9.4535473 -389.00556 0 1098800 -389.00556 -389.00556 1.0144817 1.8358268 0.22093617 0.9866823 -389.00556 0 1098900 -389.00556 -389.00556 0.6827451 0.91692874 0.89016039 0.24114618 -389.00556 0 1099000 -389.00556 -389.00556 0.093159952 0.020069777 0.16639222 0.093017858 -389.00556 0 1099100 -389.00556 -389.00556 0.19021414 0.22418114 0.050302319 0.29615895 -389.00556 0 1099200 -389.00556 -389.00556 0.047929991 0.085683949 -0.0011411412 0.059247166 -389.00556 0 1099300 -389.00556 -389.00556 0.00026552118 0.00099139601 0.0055338575 -0.0057286899 -389.00556 0 1099400 -389.00556 -389.00556 7.6138667e-07 -2.7711414e-05 5.7220827e-05 -2.7225253e-05 -389.00556 0 1099435 -389.00556 -389.00556 6.1018984e-06 -1.6223078e-05 3.6356161e-05 -1.8273873e-06 -389.00556 0 Loop time of 0.933617 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00371335 -389.005559686 -389.005559686 Force two-norm initial, final = 0.454148 6.42015e-08 Force max component initial, final = 0.365958 4.40879e-08 Final line search alpha, max atom move = 1 4.40879e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80132 | 0.80132 | 0.80132 | 0.0 | 85.83 Neigh | 0.023026 | 0.023026 | 0.023026 | 0.0 | 2.47 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 2.80 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.10 Other | | 0.08206 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1099435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099435 -388.99264 -388.99264 -256.97302 -260.66569 -99.829149 -410.42422 -388.99264 0 1099500 -388.99624 -388.99624 18.898033 22.772002 5.4035663 28.518532 -388.99624 0 1099600 -388.99638 -388.99638 0.19294293 1.6977454 -5.5734057e-06 -1.118911 -388.99638 0 1099700 -388.99638 -388.99638 -0.085478016 -0.55846075 0.25507478 0.046951921 -388.99638 0 1099800 -388.99638 -388.99638 0.0014532704 0.0013439664 0.0018435808 0.0011722639 -388.99638 0 1099900 -388.99638 -388.99638 1.7185232e-05 -9.6206544e-06 4.8123591e-05 1.305276e-05 -388.99638 0 1100000 -388.99638 -388.99638 -2.3983474e-07 -2.8520715e-07 -1.8815411e-07 -2.4614295e-07 -388.99638 0 1100089 -388.99638 -388.99638 -1.6440068e-09 -9.8474147e-10 -1.5525484e-09 -2.3947306e-09 -388.99638 0 Loop time of 0.744287 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99264303 -388.996377871 -388.996377871 Force two-norm initial, final = 0.613873 5.99892e-12 Force max component initial, final = 0.497747 2.90419e-12 Final line search alpha, max atom move = 1 2.90419e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61264 | 0.61264 | 0.61264 | 0.0 | 82.31 Neigh | 0.045158 | 0.045158 | 0.045158 | 0.0 | 6.07 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 2.99 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06343 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1100089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100089 -388.98979 -388.98979 -320.48034 -314.56604 -124.3176 -522.55737 -388.98979 0 1100100 -388.99407 -388.99407 105.68898 78.45051 113.27096 125.34548 -388.99407 0 1100200 -388.99634 -388.99634 9.6880942 9.5771039 10.160896 9.3262829 -388.99634 0 1100300 -388.99637 -388.99637 -1.2672112 -0.65352221 -0.66786837 -2.4802431 -388.99637 0 1100400 -388.99637 -388.99637 -1.3437935 -1.5595009 -0.42041675 -2.0514628 -388.99637 0 1100500 -388.99637 -388.99637 -0.0090391819 -0.25275077 0.053146909 0.17248632 -388.99637 0 1100600 -388.99637 -388.99637 -0.00020883405 -0.0042854736 -0.0016449491 0.0053039205 -388.99637 0 1100700 -388.99637 -388.99637 -5.4658064e-05 -0.00010300633 -0.00029548294 0.00023451508 -388.99637 0 1100800 -388.99637 -388.99637 -2.7679479e-07 2.2100521e-05 -2.1586003e-05 -1.3449032e-06 -388.99637 0 1100900 -388.99637 -388.99637 -8.4738185e-09 -2.0220078e-08 1.3227678e-08 -1.8429055e-08 -388.99637 0 1100972 -388.99637 -388.99637 1.0307152e-09 2.3342457e-09 4.1909141e-12 7.5370908e-10 -388.99637 0 Loop time of 0.981339 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989790125 -388.996370813 -388.996370813 Force two-norm initial, final = 0.770431 4.4798e-12 Force max component initial, final = 0.633381 2.82749e-12 Final line search alpha, max atom move = 1 2.82749e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81303 | 0.81303 | 0.81303 | 0.0 | 82.85 Neigh | 0.055576 | 0.055576 | 0.055576 | 0.0 | 5.66 Comm | 0.028721 | 0.028721 | 0.028721 | 0.0 | 2.93 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.10 Other | | 0.08289 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1100972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100972 -389.00354 -389.00354 -376.00087 -349.02936 -149.56976 -629.4035 -389.00354 0 1101000 -389.01142 -389.01142 -49.121825 -50.929359 -48.836855 -47.599262 -389.01142 0 1101100 -389.01353 -389.01353 37.331336 27.012378 29.219718 55.761912 -389.01353 0 1101200 -389.01356 -389.01356 1.0180214 2.7333635 -0.64289071 0.96359141 -389.01356 0 1101300 -389.01357 -389.01357 0.33598145 0.34823955 0.34897581 0.310729 -389.01357 0 1101400 -389.01357 -389.01357 -0.19755928 -0.15852866 -0.21666583 -0.21748336 -389.01357 0 1101500 -389.01357 -389.01357 -0.0065065555 0.014845439 -0.016196401 -0.018168705 -389.01357 0 1101600 -389.01357 -389.01357 -6.4574126e-05 -7.5642851e-05 -3.8082775e-05 -7.9996753e-05 -389.01357 0 1101700 -389.01357 -389.01357 1.716719e-07 4.1583004e-08 2.3395161e-07 2.3948109e-07 -389.01357 0 1101800 -389.01357 -389.01357 -1.081605e-07 -9.8873943e-08 -2.8288836e-08 -1.9731871e-07 -389.01357 0 1101882 -389.01357 -389.01357 9.8918474e-09 9.2571145e-09 1.1007834e-08 9.4105942e-09 -389.01357 0 Loop time of 1.05056 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00353965 -389.013565829 -389.013565829 Force two-norm initial, final = 0.91073 2.23764e-11 Force max component initial, final = 0.762298 1.33174e-11 Final line search alpha, max atom move = 1 1.33174e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86352 | 0.86352 | 0.86352 | 0.0 | 82.20 Neigh | 0.06648 | 0.06648 | 0.06648 | 0.0 | 6.33 Comm | 0.031192 | 0.031192 | 0.031192 | 0.0 | 2.97 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.09 Other | | 0.08818 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 129 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 : 1101882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101882 -389.04168 -389.04168 -411.52656 -353.27604 -170.27666 -711.02698 -389.04168 0 1101900 -389.05067 -389.05067 -8.33655 -47.578047 24.290354 -1.7219575 -389.05067 0 1102000 -389.05423 -389.05423 -25.964721 -19.580442 -22.109805 -36.203916 -389.05423 0 1102100 -389.05432 -389.05432 1.5547264 -0.80137405 3.7861075 1.6794457 -389.05432 0 1102200 -389.05432 -389.05432 -0.20400704 -0.044071297 -0.55841291 -0.0095369194 -389.05432 0 1102269 -389.05432 -389.05432 -0.014423178 -0.043967652 -0.011834605 0.012532721 -389.05432 0 Loop time of 0.445497 on 1 procs for 387 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 = -389.041679232 -389.054323315 -389.054323315 Force two-norm initial, final = 1.00735 6.41751e-05 Force max component initial, final = 0.860322 5.31448e-05 Final line search alpha, max atom move = 1 5.31448e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35205 | 0.35205 | 0.35205 | 0.0 | 79.02 Neigh | 0.044166 | 0.044166 | 0.044166 | 0.0 | 9.91 Comm | 0.01388 | 0.01388 | 0.01388 | 0.0 | 3.12 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.09 Other | | 0.03493 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1102269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102269 -389.10646 -389.10646 -416.19468 -321.93363 -180.2369 -746.41351 -389.10646 0 1102300 -389.11755 -389.11755 -53.046067 -35.351094 -73.960846 -49.826262 -389.11755 0 1102400 -389.11932 -389.11932 -1.4676635 -10.500093 6.5055103 -0.40840755 -389.11932 0 1102500 -389.11936 -389.11936 3.2244807 1.5389858 5.0261801 3.1082761 -389.11936 0 1102600 -389.11936 -389.11936 0.2341255 0.55443462 -0.2714217 0.41936357 -389.11936 0 1102700 -389.11936 -389.11936 -0.0057043026 0.17187154 0.050359212 -0.23934366 -389.11936 0 1102800 -389.11936 -389.11936 -0.00020595462 0.00016005248 -0.00029417186 -0.00048374448 -389.11936 0 1102900 -389.11936 -389.11936 1.3848122e-06 -1.8478794e-05 -5.1280674e-06 2.7761298e-05 -389.11936 0 1103000 -389.11936 -389.11936 -2.1466923e-05 -1.9722353e-05 -2.0111693e-05 -2.4566723e-05 -389.11936 0 1103042 -389.11936 -389.11936 2.1869774e-06 1.7001416e-06 2.4675927e-06 2.3931978e-06 -389.11936 0 Loop time of 0.912242 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.10646352 -389.119359652 -389.119359652 Force two-norm initial, final = 1.0343 4.64938e-09 Force max component initial, final = 0.902174 2.9793e-09 Final line search alpha, max atom move = 1 2.9793e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75185 | 0.75185 | 0.75185 | 0.0 | 82.42 Neigh | 0.055176 | 0.055176 | 0.055176 | 0.0 | 6.05 Comm | 0.026937 | 0.026937 | 0.026937 | 0.0 | 2.95 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.09 Other | | 0.07723 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 109 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 : 1103042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103042 -389.19162 -389.19162 -388.94716 -264.08775 -175.74141 -727.01233 -389.19162 0 1103100 -389.20107 -389.20107 17.965556 38.111863 -13.698542 29.483347 -389.20107 0 1103200 -389.20204 -389.20204 15.982348 -5.1513519 29.496867 23.601529 -389.20204 0 1103300 -389.20245 -389.20245 20.743088 22.745939 36.337169 3.1461555 -389.20245 0 1103400 -389.20249 -389.20249 -0.29963676 -0.45448834 -0.16592398 -0.27849796 -389.20249 0 1103500 -389.20249 -389.20249 0.066609082 0.095358725 0.30090033 -0.19643181 -389.20249 0 1103600 -389.20249 -389.20249 0.00061863238 0.019127115 0.0027489937 -0.020020211 -389.20249 0 1103700 -389.20249 -389.20249 6.042599e-05 6.0483347e-05 6.7287361e-05 5.3507263e-05 -389.20249 0 1103800 -389.20249 -389.20249 3.5099627e-07 2.1372577e-07 5.0970733e-07 3.2955571e-07 -389.20249 0 1103819 -389.20249 -389.20249 -1.8926576e-08 -8.9954305e-09 -2.1986946e-08 -2.5797352e-08 -389.20249 0 Loop time of 0.983345 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191623777 -389.202492392 -389.202492392 Force two-norm initial, final = 0.986283 2.042e-10 Force max component initial, final = 0.877826 5.83077e-11 Final line search alpha, max atom move = 1 5.83077e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75296 | 0.75296 | 0.75296 | 0.0 | 76.57 Neigh | 0.11998 | 0.11998 | 0.11998 | 0.0 | 12.20 Comm | 0.031925 | 0.031925 | 0.031925 | 0.0 | 3.25 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.07743 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 241 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103819 -389.28541 -389.28541 -339.78095 -198.93099 -158.13008 -662.28177 -389.28541 0 1103900 -389.29314 -389.29314 -5.3775055 -11.751048 -0.95062415 -3.4308445 -389.29314 0 1104000 -389.2933 -389.2933 12.259138 20.842012 1.713732 14.221671 -389.2933 0 1104100 -389.29331 -389.29331 -2.2608453 -0.44824857 -3.6953984 -2.6388889 -389.29331 0 1104200 -389.29332 -389.29332 -0.18122534 -0.086676915 -0.26628935 -0.19070976 -389.29332 0 1104300 -389.29332 -389.29332 -0.048061274 -0.021753747 -0.044968466 -0.077461608 -389.29332 0 1104400 -389.29332 -389.29332 9.618036e-05 0.00039389573 -0.00085086844 0.00074551379 -389.29332 0 1104500 -389.29332 -389.29332 -1.3306417e-05 -1.3341152e-05 -1.6051676e-05 -1.0526422e-05 -389.29332 0 1104600 -389.29332 -389.29332 9.1682878e-08 3.1834266e-08 1.0684681e-07 1.3636755e-07 -389.29332 0 1104683 -389.29332 -389.29332 2.2981484e-08 1.9734657e-08 3.1925551e-08 1.7284245e-08 -389.29332 0 Loop time of 0.987394 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285414677 -389.293319329 -389.293319329 Force two-norm initial, final = 0.882159 4.99598e-11 Force max component initial, final = 0.798975 3.84884e-11 Final line search alpha, max atom move = 1 3.84884e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82626 | 0.82626 | 0.82626 | 0.0 | 83.68 Neigh | 0.04638 | 0.04638 | 0.04638 | 0.0 | 4.70 Comm | 0.02901 | 0.02901 | 0.02901 | 0.0 | 2.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.09 Other | | 0.08466 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1104683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104683 -389.37578 -389.37578 -281.63556 -143.66109 -131.72104 -569.52454 -389.37578 0 1104700 -389.37973 -389.37973 -6.0020039 21.540407 31.888219 -71.434638 -389.37973 0 1104800 -389.3809 -389.3809 0.14332951 -1.7081767 1.9106726 0.22749261 -389.3809 0 1104900 -389.3809 -389.3809 0.3991463 0.45910524 0.42839559 0.30993807 -389.3809 0 1105000 -389.3809 -389.3809 0.17576203 -0.030995149 0.25179022 0.30649101 -389.3809 0 1105100 -389.3809 -389.3809 0.71222824 1.6726568 0.20523862 0.25878928 -389.3809 0 1105200 -389.3809 -389.3809 0.15456019 0.12013843 0.10580178 0.23774038 -389.3809 0 1105300 -389.3809 -389.3809 0.037434076 0.031465501 0.031869019 0.04896771 -389.3809 0 1105320 -389.3809 -389.3809 0.019699803 0.043572808 0.045858439 -0.030331839 -389.3809 0 Loop time of 0.713281 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 = -389.375784994 -389.380902609 -389.380902609 Force two-norm initial, final = 0.747791 8.90883e-05 Force max component initial, final = 0.686608 5.52574e-05 Final line search alpha, max atom move = 1 5.52574e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58737 | 0.58737 | 0.58737 | 0.0 | 82.35 Neigh | 0.045304 | 0.045304 | 0.045304 | 0.0 | 6.35 Comm | 0.020906 | 0.020906 | 0.020906 | 0.0 | 2.93 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.09 Other | | 0.05892 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1105320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105320 -389.45326 -389.45326 -224.30933 -108.05793 -100.98056 -463.88949 -389.45326 0 1105400 -389.4561 -389.4561 31.011815 0.74962622 65.251414 27.034405 -389.4561 0 1105500 -389.45619 -389.45619 2.6702436 1.4426401 5.9922448 0.57584597 -389.45619 0 1105600 -389.45621 -389.45621 1.8786533 4.3274776 -1.8061695 3.1146519 -389.45621 0 1105700 -389.45622 -389.45622 -0.19010795 -4.0649045 2.2224531 1.2721275 -389.45622 0 1105800 -389.45622 -389.45622 0.57844626 0.21553675 0.4427648 1.0770372 -389.45622 0 1105900 -389.45622 -389.45622 1.122348 0.62868431 1.6248257 1.1135339 -389.45622 0 1106000 -389.45622 -389.45622 0.34070548 0.10566682 0.093326171 0.82312345 -389.45622 0 1106100 -389.45622 -389.45622 0.013239295 0.0062036012 0.022966623 0.010547661 -389.45622 0 1106200 -389.45622 -389.45622 0.013843367 0.0024651378 0.026547622 0.012517342 -389.45622 0 1106276 -389.45622 -389.45622 0.0033049017 0.0030710368 0.0042965915 0.0025470768 -389.45622 0 Loop time of 1.13258 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453255879 -389.456221288 -389.456221288 Force two-norm initial, final = 0.603294 7.17801e-06 Force max component initial, final = 0.558973 5.17521e-06 Final line search alpha, max atom move = 1 5.17521e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90744 | 0.90744 | 0.90744 | 0.0 | 80.12 Neigh | 0.096196 | 0.096196 | 0.096196 | 0.0 | 8.49 Comm | 0.034995 | 0.034995 | 0.034995 | 0.0 | 3.09 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.09 Other | | 0.09273 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 182 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 : 1106276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106276 -389.51163 -389.51163 -169.52515 -89.18876 -69.29299 -350.0937 -389.51163 0 1106300 -389.51281 -389.51281 -13.261252 -3.7715023 2.9027972 -38.915052 -389.51281 0 1106400 -389.51309 -389.51309 0.81665206 0.39855852 5.587462 -3.5360643 -389.51309 0 1106500 -389.5131 -389.5131 -0.18317189 0.28563153 -0.41747973 -0.41766748 -389.5131 0 1106600 -389.5131 -389.5131 -0.057843336 -0.15232387 -0.069347673 0.048141541 -389.5131 0 1106700 -389.5131 -389.5131 0.085484733 0.07069818 0.096562973 0.089193046 -389.5131 0 1106800 -389.5131 -389.5131 0.0076125547 -0.0051617084 0.03577498 -0.0077756079 -389.5131 0 1106900 -389.5131 -389.5131 -0.0052270123 -0.0091801267 -0.012219086 0.0057181754 -389.5131 0 1107000 -389.5131 -389.5131 -0.0033468909 -0.0060849197 -0.0049496882 0.00099393535 -389.5131 0 1107100 -389.5131 -389.5131 -2.9955837e-06 -2.8670056e-06 -1.2367371e-06 -4.8830084e-06 -389.5131 0 1107200 -389.5131 -389.5131 2.5612911e-08 -3.0293744e-07 1.8229523e-07 1.9748094e-07 -389.5131 0 1107300 -389.5131 -389.5131 7.7902296e-10 1.5365297e-09 1.0780677e-08 -9.980138e-09 -389.5131 0 1107305 -389.5131 -389.5131 -4.8697372e-09 -8.2406225e-09 -8.3788555e-09 2.0102666e-09 -389.5131 0 Loop time of 1.15283 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 = -389.511632728 -389.513101504 -389.513101504 Force two-norm initial, final = 0.454006 1.92607e-11 Force max component initial, final = 0.421697 1.00895e-11 Final line search alpha, max atom move = 1 1.00895e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9766 | 0.9766 | 0.9766 | 0.0 | 84.71 Neigh | 0.043771 | 0.043771 | 0.043771 | 0.0 | 3.80 Comm | 0.032602 | 0.032602 | 0.032602 | 0.0 | 2.83 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.09 Other | | 0.09852 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1107305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107305 -389.54765 -389.54765 -114.57421 -73.488071 -38.757807 -231.47674 -389.54765 0 1107400 -389.54819 -389.54819 4.14088 5.6843192 2.6303559 4.107965 -389.54819 0 1107500 -389.5482 -389.5482 -1.1237732 -0.83414487 -1.6887082 -0.84846647 -389.5482 0 1107600 -389.5482 -389.5482 -0.47585594 -0.59311108 -0.28998935 -0.54446737 -389.5482 0 1107700 -389.5482 -389.5482 -0.033971803 0.055242454 -0.54610822 0.38895036 -389.5482 0 1107800 -389.5482 -389.5482 -0.0008083433 0.017830705 -0.011071147 -0.0091845874 -389.5482 0 1107900 -389.5482 -389.5482 5.4153609e-06 7.043104e-05 -0.00011293864 5.8753679e-05 -389.5482 0 1108000 -389.5482 -389.5482 -1.055516e-08 8.02694e-08 -1.1371874e-08 -1.0056301e-07 -389.5482 0 1108036 -389.5482 -389.5482 -3.6424284e-07 -3.0563062e-07 -4.2534329e-07 -3.6175461e-07 -389.5482 0 Loop time of 0.808829 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547650718 -389.548196165 -389.548196165 Force two-norm initial, final = 0.301822 7.67315e-10 Force max component initial, final = 0.278748 5.12094e-10 Final line search alpha, max atom move = 1 5.12094e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69627 | 0.69627 | 0.69627 | 0.0 | 86.08 Neigh | 0.019261 | 0.019261 | 0.019261 | 0.0 | 2.38 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 2.78 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.06989 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 43 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 : 1108036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108036 -389.56069 -389.56069 -56.071122 -47.421694 -10.707075 -110.0846 -389.56069 0 1108100 -389.56078 -389.56078 -0.45087694 -3.8494822 2.7164897 -0.21963834 -389.56078 0 1108200 -389.56078 -389.56078 -0.54786284 -1.2685478 0.18514867 -0.56018935 -389.56078 0 1108300 -389.56078 -389.56078 -0.20511175 -1.1621538 0.22447671 0.32234184 -389.56078 0 1108400 -389.56078 -389.56078 0.43653092 -0.79188509 -0.13506221 2.2365401 -389.56078 0 1108500 -389.56078 -389.56078 0.0052954335 0.0063199087 0.0068318592 0.0027345328 -389.56078 0 1108600 -389.56078 -389.56078 -0.00078852809 -0.00076556289 -0.00057661428 -0.0010234071 -389.56078 0 1108700 -389.56078 -389.56078 -4.8138398e-05 -0.00010864084 -7.388066e-05 3.8106307e-05 -389.56078 0 1108800 -389.56078 -389.56078 -4.6500349e-09 -1.8277624e-08 -7.1097356e-09 1.1437255e-08 -389.56078 0 1108845 -389.56078 -389.56078 1.0120183e-09 -1.4601351e-10 1.8956231e-10 2.992506e-09 -389.56078 0 Loop time of 0.882895 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560688008 -389.560780151 -389.560780151 Force two-norm initial, final = 0.146304 5.30674e-12 Force max component initial, final = 0.132544 3.60316e-12 Final line search alpha, max atom move = 1 3.60316e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76504 | 0.76504 | 0.76504 | 0.0 | 86.65 Neigh | 0.015629 | 0.015629 | 0.015629 | 0.0 | 1.77 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 2.77 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.10 Other | | 0.07677 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1108845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108845 -389.55242 -389.55242 2.4100035 -12.704026 12.816194 7.1178426 -389.55242 0 1108900 -389.55243 -389.55243 -0.12049016 0.009499482 -0.27296038 -0.098009576 -389.55243 0 1108986 -389.55243 -389.55243 -0.066781725 -0.059501523 -0.070735555 -0.070108096 -389.55243 0 Loop time of 0.147188 on 1 procs for 141 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 = -389.552417555 -389.552434237 -389.552434237 Force two-norm initial, final = 0.0281819 0.00015656 Force max component initial, final = 0.0154297 8.5159e-05 Final line search alpha, max atom move = 1 8.5159e-05 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12838 | 0.12838 | 0.12838 | 0.0 | 87.22 Neigh | 0.0020368 | 0.0020368 | 0.0020368 | 0.0 | 1.38 Comm | 0.0040257 | 0.0040257 | 0.0040257 | 0.0 | 2.74 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.11 Other | | 0.01257 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1108986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108986 -389.52644 -389.52644 55.789247 23.990073 29.652225 113.72544 -389.52644 0 1109000 -389.52661 -389.52661 -31.903332 -49.688405 -39.056948 -6.9646447 -389.52661 0 1109100 -389.52665 -389.52665 -0.08838584 1.614134 -0.71880521 -1.1604863 -389.52665 0 1109200 -389.52665 -389.52665 0.40184756 0.4221617 0.46244421 0.32093677 -389.52665 0 1109300 -389.52665 -389.52665 0.15802607 0.17965864 0.14016449 0.15425506 -389.52665 0 1109400 -389.52665 -389.52665 0.034181934 0.03166379 0.034235545 0.036646468 -389.52665 0 1109500 -389.52665 -389.52665 -0.0009206249 -0.00096109277 -0.00088242642 -0.00091835552 -389.52665 0 1109600 -389.52665 -389.52665 9.8240284e-06 1.0502174e-05 1.1674809e-05 7.295102e-06 -389.52665 0 1109700 -389.52665 -389.52665 2.7751573e-07 2.6508787e-07 3.4920767e-08 5.3253856e-07 -389.52665 0 1109774 -389.52665 -389.52665 3.658975e-09 1.0596292e-08 -2.2751891e-09 2.6558218e-09 -389.52665 0 Loop time of 0.874009 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526443499 -389.526653179 -389.526653179 Force two-norm initial, final = 0.150851 2.20131e-11 Force max component initial, final = 0.136917 1.27585e-11 Final line search alpha, max atom move = 1 1.27585e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.751 | 0.751 | 0.751 | 0.0 | 85.93 Neigh | 0.02125 | 0.02125 | 0.02125 | 0.0 | 2.43 Comm | 0.02431 | 0.02431 | 0.02431 | 0.0 | 2.78 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.07642 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109774 -389.48772 -389.48772 100.72989 58.032219 39.083588 205.07386 -389.48772 0 1109800 -389.48822 -389.48822 -1.2560502 -1.713227 -0.19468212 -1.8602416 -389.48822 0 1109900 -389.48828 -389.48828 -2.4780174 -4.5844271 1.2043479 -4.0539729 -389.48828 0 1110000 -389.48828 -389.48828 -0.49486064 -0.2410158 -0.7587279 -0.4848382 -389.48828 0 1110100 -389.48828 -389.48828 -0.5255886 -1.0922152 -0.11537226 -0.36917833 -389.48828 0 1110200 -389.48828 -389.48828 0.00596781 -0.017673308 0.083344899 -0.047768161 -389.48828 0 1110300 -389.48828 -389.48828 -0.0003078789 -0.0017007911 -0.0010584847 0.0018356391 -389.48828 0 1110400 -389.48828 -389.48828 -0.00010730592 0.0013484853 -0.00068047077 -0.00098993225 -389.48828 0 1110459 -389.48828 -389.48828 7.3020536e-05 -0.00026044512 0.00011235186 0.00036715487 -389.48828 0 Loop time of 0.764083 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487722107 -389.488277894 -389.488277894 Force two-norm initial, final = 0.268914 5.84638e-07 Force max component initial, final = 0.246915 4.4203e-07 Final line search alpha, max atom move = 1 4.4203e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65521 | 0.65521 | 0.65521 | 0.0 | 85.75 Neigh | 0.020109 | 0.020109 | 0.020109 | 0.0 | 2.63 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 2.81 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.06644 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1110459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110459 -389.44187 -389.44187 135.20459 86.384863 42.376338 276.85255 -389.44187 0 1110500 -389.44273 -389.44273 4.7649371 4.666214 -7.4185163 17.047114 -389.44273 0 1110600 -389.44281 -389.44281 0.080677909 1.2202468 -0.70875586 -0.26945723 -389.44281 0 1110700 -389.44281 -389.44281 0.01966122 0.11327477 -0.00079877054 -0.053492342 -389.44281 0 1110800 -389.44281 -389.44281 -0.0026828568 -0.068322201 0.034543422 0.025730208 -389.44281 0 1110900 -389.44281 -389.44281 0.0010280087 0.0017128361 0.0012608717 0.00011031829 -389.44281 0 1111000 -389.44281 -389.44281 2.9735585e-05 -0.000501495 0.00012150587 0.00046919589 -389.44281 0 1111053 -389.44281 -389.44281 -6.1770034e-07 -7.3387177e-07 -9.1593333e-07 -2.0329594e-07 -389.44281 0 Loop time of 0.671868 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441870499 -389.44280758 -389.44280758 Force two-norm initial, final = 0.361775 5.98043e-09 Force max component initial, final = 0.333388 1.50155e-09 Final line search alpha, max atom move = 1 1.50155e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55969 | 0.55969 | 0.55969 | 0.0 | 83.30 Neigh | 0.034994 | 0.034994 | 0.034994 | 0.0 | 5.21 Comm | 0.019546 | 0.019546 | 0.019546 | 0.0 | 2.91 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.05687 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1111053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111053 -389.39447 -389.39447 158.63644 107.33269 41.70099 326.87564 -389.39447 0 1111100 -389.39559 -389.39559 11.800408 16.705651 5.6062934 13.089278 -389.39559 0 1111200 -389.39571 -389.39571 1.7544037 -0.2069341 3.0445232 2.4256219 -389.39571 0 1111300 -389.39572 -389.39572 0.96836936 1.7549087 0.61783333 0.53236601 -389.39572 0 1111400 -389.39572 -389.39572 0.8648593 -0.14977942 1.3771683 1.367189 -389.39572 0 1111500 -389.39572 -389.39572 0.0017137123 0.014598935 -0.0013700738 -0.008087724 -389.39572 0 1111563 -389.39572 -389.39572 -0.074972206 -0.088729239 -0.085658553 -0.050528826 -389.39572 0 Loop time of 0.579961 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394474639 -389.395720617 -389.395720617 Force two-norm initial, final = 0.426173 0.000160883 Force max component initial, final = 0.393709 0.000106893 Final line search alpha, max atom move = 1 0.000106893 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48013 | 0.48013 | 0.48013 | 0.0 | 82.79 Neigh | 0.032462 | 0.032462 | 0.032462 | 0.0 | 5.60 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 2.95 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.10 Other | | 0.04959 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1111563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111563 -389.35048 -389.35048 170.53281 118.73563 38.909055 353.95375 -389.35048 0 1111600 -389.35174 -389.35174 -35.290498 -35.414643 -42.695976 -27.760875 -389.35174 0 1111700 -389.35187 -389.35187 0.26344701 0.68894459 -0.13556651 0.23696293 -389.35187 0 1111800 -389.35187 -389.35187 0.1121023 0.14925332 0.22284297 -0.035789398 -389.35187 0 1111900 -389.35187 -389.35187 0.16767591 0.075907049 0.17459552 0.25252515 -389.35187 0 1112000 -389.35187 -389.35187 -1.7551776e-06 -2.7436602e-05 -6.8178742e-05 9.0349811e-05 -389.35187 0 1112100 -389.35187 -389.35187 -4.3958312e-06 -4.1025408e-06 -4.2283495e-06 -4.8566032e-06 -389.35187 0 1112113 -389.35187 -389.35187 1.0842472e-05 1.0670012e-05 1.216544e-05 9.6919643e-06 -389.35187 0 Loop time of 0.631496 on 1 procs for 550 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 = -389.350478518 -389.351872754 -389.351872754 Force two-norm initial, final = 0.460083 2.31937e-08 Force max component initial, final = 0.426433 1.46639e-08 Final line search alpha, max atom move = 1 1.46639e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51859 | 0.51859 | 0.51859 | 0.0 | 82.12 Neigh | 0.040316 | 0.040316 | 0.040316 | 0.0 | 6.38 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 2.96 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.10 Other | | 0.05314 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1112113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112113 -389.31366 -389.31366 169.5279 117.4757 35.296974 355.81102 -389.31366 0 1112200 -389.31497 -389.31497 7.0589486 8.8044075 14.265611 -1.8931726 -389.31497 0 1112300 -389.31498 -389.31498 0.38128919 0.30488617 0.46603028 0.3729511 -389.31498 0 1112400 -389.31498 -389.31498 0.35793782 0.55384078 0.015999562 0.50397313 -389.31498 0 1112500 -389.31498 -389.31498 0.0024394357 0.26881819 -0.24096533 -0.020534561 -389.31498 0 1112600 -389.31498 -389.31498 -0.0063328332 -0.099433428 -0.052821203 0.13325613 -389.31498 0 1112700 -389.31498 -389.31498 0.012972033 0.013918668 0.015817934 0.0091794958 -389.31498 0 1112797 -389.31498 -389.31498 -5.945636e-06 5.926211e-06 -0.00027525351 0.00025149039 -389.31498 0 Loop time of 0.754587 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313657816 -389.314978873 -389.314978873 Force two-norm initial, final = 0.459892 5.12262e-07 Force max component initial, final = 0.428795 3.31885e-07 Final line search alpha, max atom move = 1 3.31885e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6428 | 0.6428 | 0.6428 | 0.0 | 85.19 Neigh | 0.024803 | 0.024803 | 0.024803 | 0.0 | 3.29 Comm | 0.021119 | 0.021119 | 0.021119 | 0.0 | 2.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.10 Other | | 0.06496 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1112797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112797 -389.28627 -389.28627 154.05253 100.04819 30.995067 331.11433 -389.28627 0 1112800 -389.28635 -389.28635 56.165677 54.456641 54.923057 59.117331 -389.28635 0 1112900 -389.28727 -389.28727 10.131613 11.473373 -3.2938774 22.215342 -389.28727 0 1113000 -389.2873 -389.2873 -0.13929446 -0.20742916 -0.37494495 0.16449073 -389.2873 0 1113100 -389.2873 -389.2873 -0.062074239 -0.066531112 -0.28812873 0.16843712 -389.2873 0 1113200 -389.2873 -389.2873 -0.02978634 -0.042832328 0.062079948 -0.10860664 -389.2873 0 1113300 -389.2873 -389.2873 0.005785562 0.0018445719 0.0095018457 0.0060102685 -389.2873 0 1113400 -389.2873 -389.2873 7.3692998e-06 -5.6217202e-05 -5.2380366e-05 0.00013070547 -389.2873 0 1113500 -389.2873 -389.2873 -3.3449002e-08 -2.8282194e-08 9.9786966e-08 -1.7185178e-07 -389.2873 0 1113600 -389.2873 -389.2873 1.0056995e-09 1.9911226e-09 1.3720677e-09 -3.4609184e-10 -389.2873 0 1113612 -389.2873 -389.2873 1.1652529e-09 5.7588683e-10 1.5416959e-09 1.378176e-09 -389.2873 0 Loop time of 0.907206 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.286270268 -389.287304935 -389.287304935 Force two-norm initial, final = 0.423072 5.17011e-12 Force max component initial, final = 0.399151 1.85937e-12 Final line search alpha, max atom move = 1 1.85937e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76567 | 0.76567 | 0.76567 | 0.0 | 84.40 Neigh | 0.036698 | 0.036698 | 0.036698 | 0.0 | 4.05 Comm | 0.02592 | 0.02592 | 0.02592 | 0.0 | 2.86 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.09 Other | | 0.07788 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1113612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113612 -389.2691 -389.2691 126.99416 68.304523 27.410973 285.26699 -389.2691 0 1113700 -389.26973 -389.26973 1.0019305 0.65712338 1.0240912 1.3245769 -389.26973 0 1113800 -389.26975 -389.26975 -0.11327621 -0.1141193 -0.24268039 0.01697107 -389.26975 0 1113900 -389.26975 -389.26975 -0.046767977 -0.055579703 -0.044047708 -0.040676521 -389.26975 0 1114000 -389.26975 -389.26975 -0.0075697586 0.022687973 -0.018056239 -0.02734101 -389.26975 0 1114100 -389.26975 -389.26975 4.5439402e-08 -0.00013199352 -0.00066000656 0.0007921364 -389.26975 0 1114200 -389.26975 -389.26975 9.7658486e-06 3.4825776e-05 4.4013853e-06 -9.9296151e-06 -389.26975 0 1114300 -389.26975 -389.26975 -4.1812083e-07 -2.4181368e-07 -1.1523684e-06 1.398196e-07 -389.26975 0 1114344 -389.26975 -389.26975 -2.5128483e-08 2.0080141e-10 -5.6789044e-08 -1.8797207e-08 -389.26975 0 Loop time of 0.810286 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269096015 -389.269749596 -389.269749596 Force two-norm initial, final = 0.357758 8.4038e-11 Force max component initial, final = 0.343978 6.85033e-11 Final line search alpha, max atom move = 1 6.85033e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6892 | 0.6892 | 0.6892 | 0.0 | 85.06 Neigh | 0.027668 | 0.027668 | 0.027668 | 0.0 | 3.41 Comm | 0.0229 | 0.0229 | 0.0229 | 0.0 | 2.83 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.10 Other | | 0.06955 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114344 -389.26198 -389.26198 93.910145 29.06929 26.544043 226.1171 -389.26198 0 1114400 -389.26226 -389.26226 -7.8447885 -40.928393 -4.3860186 21.780047 -389.26226 0 1114500 -389.26231 -389.26231 -0.25342685 -0.33121366 -0.097225156 -0.33184174 -389.26231 0 1114600 -389.26231 -389.26231 -0.21401901 -0.27680297 -0.22055803 -0.14469603 -389.26231 0 1114700 -389.26231 -389.26231 -0.009451307 -0.01330491 -0.0084349674 -0.0066140432 -389.26231 0 1114800 -389.26231 -389.26231 0.0070301208 0.0065675901 0.0052032985 0.0093194737 -389.26231 0 1114900 -389.26231 -389.26231 9.81626e-06 -8.3994252e-05 5.9484088e-05 5.3958944e-05 -389.26231 0 1115000 -389.26231 -389.26231 3.5479653e-06 -1.9012152e-05 1.5205579e-05 1.4450468e-05 -389.26231 0 1115100 -389.26231 -389.26231 4.9565383e-09 -1.4851248e-08 1.6326117e-08 1.3394746e-08 -389.26231 0 1115140 -389.26231 -389.26231 1.126658e-09 3.7253119e-10 -5.7352123e-09 8.7426552e-09 -389.26231 0 Loop time of 0.87268 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261981944 -389.26230649 -389.26230649 Force two-norm initial, final = 0.278027 2.58566e-11 Force max component initial, final = 0.272717 1.05432e-11 Final line search alpha, max atom move = 1 1.05432e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74843 | 0.74843 | 0.74843 | 0.0 | 85.76 Neigh | 0.021884 | 0.021884 | 0.021884 | 0.0 | 2.51 Comm | 0.024523 | 0.024523 | 0.024523 | 0.0 | 2.81 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.07682 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1115140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115140 -389.26432 -389.26432 57.930538 -13.01732 27.381942 159.42699 -389.26432 0 1115200 -389.26444 -389.26444 -0.53465402 -2.2822046 0.57102263 0.10721989 -389.26444 0 1115300 -389.26446 -389.26446 -0.96429983 -1.6241439 -0.30254368 -0.96621196 -389.26446 0 1115400 -389.26446 -389.26446 -0.49806304 -0.17843673 -0.98311804 -0.33263435 -389.26446 0 1115500 -389.26446 -389.26446 -0.095584685 -1.3342474 -0.95856808 2.0060614 -389.26446 0 1115600 -389.26446 -389.26446 -0.065558799 -0.0361077 -0.10702532 -0.05354338 -389.26446 0 1115655 -389.26446 -389.26446 0.010285932 0.012341078 0.0078767897 0.010639929 -389.26446 0 Loop time of 0.592311 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264319321 -389.264459956 -389.264459956 Force two-norm initial, final = 0.197349 2.47748e-05 Force max component initial, final = 0.192314 1.48893e-05 Final line search alpha, max atom move = 1 1.48893e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49325 | 0.49325 | 0.49325 | 0.0 | 83.27 Neigh | 0.029402 | 0.029402 | 0.029402 | 0.0 | 4.96 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 2.96 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.05144 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1115655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115655 -389.27522 -389.27522 22.983956 -51.819907 29.347856 91.42392 -389.27522 0 1115700 -389.27534 -389.27534 1.1133019 3.3401218 1.2704549 -1.2706711 -389.27534 0 1115800 -389.27535 -389.27535 -0.41222805 -0.59257622 -0.093291753 -0.55081618 -389.27535 0 1115900 -389.27535 -389.27535 -0.34677895 -0.36014375 -0.31659949 -0.36359362 -389.27535 0 1116000 -389.27535 -389.27535 -0.11479619 -0.10639781 -0.17716867 -0.060822097 -389.27535 0 1116100 -389.27535 -389.27535 0.001716121 0.0018899203 0.0015187507 0.001739692 -389.27535 0 1116200 -389.27535 -389.27535 -0.00014638585 -5.6092174e-05 -0.00015703314 -0.00022603225 -389.27535 0 1116300 -389.27535 -389.27535 5.3152323e-08 4.3140994e-08 9.4360233e-08 2.1955744e-08 -389.27535 0 1116400 -389.27535 -389.27535 -3.5045791e-09 -1.2461477e-08 -8.7888266e-10 2.826623e-09 -389.27535 0 1116477 -389.27535 -389.27535 1.0201193e-09 -1.7196067e-09 1.8871808e-09 2.8927839e-09 -389.27535 0 Loop time of 0.857374 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275224548 -389.275346879 -389.275346879 Force two-norm initial, final = 0.137198 5.2597e-12 Force max component initial, final = 0.110294 3.48955e-12 Final line search alpha, max atom move = 1 3.48955e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74957 | 0.74957 | 0.74957 | 0.0 | 87.43 Neigh | 0.0077848 | 0.0077848 | 0.0077848 | 0.0 | 0.91 Comm | 0.023369 | 0.023369 | 0.023369 | 0.0 | 2.73 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.07558 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116477 -389.29346 -389.29346 -7.6797262 -82.413836 31.734579 27.640079 -389.29346 0 1116500 -389.29368 -389.29368 -0.10505112 1.3498497 0.35851514 -2.0235182 -389.29368 0 1116600 -389.29368 -389.29368 0.00019709991 0.00065853262 0.00050743339 -0.00057466629 -389.29368 0 1116700 -389.29368 -389.29368 -3.4202482e-06 -1.1050091e-06 3.7574163e-06 -1.2913152e-05 -389.29368 0 1116800 -389.29368 -389.29368 -2.4137968e-07 -2.0292732e-07 -2.0468782e-07 -3.1652389e-07 -389.29368 0 1116900 -389.29368 -389.29368 -3.1320475e-10 1.9130512e-09 2.0905109e-09 -4.9431764e-09 -389.29368 0 1116998 -389.29368 -389.29368 4.2897077e-09 1.2504382e-08 5.2442423e-09 -4.8795015e-09 -389.29368 0 Loop time of 0.552605 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2934648 -389.29368217 -389.29368217 Force two-norm initial, final = 0.1235 2.03625e-11 Force max component initial, final = 0.0994263 1.50874e-11 Final line search alpha, max atom move = 1 1.50874e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48101 | 0.48101 | 0.48101 | 0.0 | 87.04 Neigh | 0.0060277 | 0.0060277 | 0.0060277 | 0.0 | 1.09 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 2.79 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.0495 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1116998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116998 -389.31725 -389.31725 -32.408153 -102.74423 33.339548 -27.819782 -389.31725 0 1117000 -389.31727 -389.31727 -19.070854 7.2569159 -43.627423 -20.842055 -389.31727 0 1117100 -389.31759 -389.31759 -1.6008019 -1.0071364 -0.8922444 -2.903025 -389.31759 0 1117200 -389.31759 -389.31759 0.002307094 0.0074760681 0.0083320964 -0.0088868824 -389.31759 0 1117300 -389.31759 -389.31759 0.0041878036 -0.0040806593 0.0055879197 0.01105615 -389.31759 0 1117400 -389.31759 -389.31759 -2.4199934e-06 0.00026142737 -0.00012377187 -0.00014491547 -389.31759 0 1117500 -389.31759 -389.31759 -8.331153e-10 1.3344409e-08 2.4250032e-09 -1.8268758e-08 -389.31759 0 1117600 -389.31759 -389.31759 7.3998999e-09 6.8921718e-09 4.671942e-09 1.0635586e-08 -389.31759 0 1117609 -389.31759 -389.31759 -1.4606701e-09 4.7219598e-09 2.2533252e-09 -1.1357295e-08 -389.31759 0 Loop time of 0.642564 on 1 procs for 611 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 = -389.317252176 -389.317591614 -389.317591614 Force two-norm initial, final = 0.148274 1.55644e-11 Force max component initial, final = 0.123949 1.37006e-11 Final line search alpha, max atom move = 1 1.37006e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56054 | 0.56054 | 0.56054 | 0.0 | 87.24 Neigh | 0.006871 | 0.006871 | 0.006871 | 0.0 | 1.07 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 2.76 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.05665 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117609 -389.34405 -389.34405 -49.860603 -111.88412 33.686162 -71.383849 -389.34405 0 1117700 -389.34445 -389.34445 -1.6072934 -1.5203476 -2.1891467 -1.1123859 -389.34445 0 1117800 -389.34445 -389.34445 -0.60475736 -0.77196699 -0.35712844 -0.68517665 -389.34445 0 1117900 -389.34446 -389.34446 -0.63028893 -0.55221974 -0.93315417 -0.40549289 -389.34446 0 1118000 -389.34446 -389.34446 0.38502716 0.76668171 0.077752807 0.31064698 -389.34446 0 1118100 -389.34446 -389.34446 -0.040491076 -0.041811184 -0.036122388 -0.043539655 -389.34446 0 1118200 -389.34446 -389.34446 -1.209152e-05 -1.5478338e-05 -1.0255366e-05 -1.0540855e-05 -389.34446 0 1118300 -389.34446 -389.34446 -1.5172708e-07 5.8422678e-07 1.3629596e-06 -2.4023676e-06 -389.34446 0 1118400 -389.34446 -389.34446 -1.1613827e-08 -9.3584139e-09 -1.1352691e-08 -1.4130376e-08 -389.34446 0 1118486 -389.34446 -389.34446 1.6017591e-09 1.1679127e-09 2.2871869e-09 1.3501778e-09 -389.34446 0 Loop time of 0.946289 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 = -389.34404618 -389.344456989 -389.344456989 Force two-norm initial, final = 0.177561 3.99971e-12 Force max component initial, final = 0.134966 2.7584e-12 Final line search alpha, max atom move = 1 2.7584e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82875 | 0.82875 | 0.82875 | 0.0 | 87.58 Neigh | 0.00612 | 0.00612 | 0.00612 | 0.0 | 0.65 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 2.72 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.10 Other | | 0.08457 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118486 -389.37053 -389.37053 -57.363766 -107.60103 33.009194 -97.499459 -389.37053 0 1118500 -389.37088 -389.37088 50.923716 46.740354 41.722153 64.308641 -389.37088 0 1118600 -389.37092 -389.37092 0.038296138 -0.49520422 1.0149086 -0.40481596 -389.37092 0 1118700 -389.37092 -389.37092 -1.3426469 -1.2176648 -1.8058126 -1.0044632 -389.37092 0 1118800 -389.37092 -389.37092 0.64148392 0.37098954 0.79804901 0.75541321 -389.37092 0 1118900 -389.37092 -389.37092 -0.0071863611 0.10483555 -0.049920844 -0.076473787 -389.37092 0 1119000 -389.37092 -389.37092 0.00044332568 -0.0015759496 0.0034363226 -0.00053039598 -389.37092 0 1119100 -389.37092 -389.37092 0.00026583855 0.00021150561 0.00027464638 0.00031136367 -389.37092 0 1119200 -389.37092 -389.37092 -1.155793e-07 -2.0922814e-07 -2.4928557e-07 1.1177581e-07 -389.37092 0 1119300 -389.37092 -389.37092 1.0106659e-07 1.0539368e-07 1.2525434e-07 7.2551752e-08 -389.37092 0 1119324 -389.37092 -389.37092 -5.043006e-09 -2.9189642e-09 -3.7528692e-09 -8.4571845e-09 -389.37092 0 Loop time of 0.912205 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370534386 -389.37091951 -389.37091951 Force two-norm initial, final = 0.189503 1.50792e-11 Force max component initial, final = 0.129786 1.02008e-11 Final line search alpha, max atom move = 1 1.02008e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7838 | 0.7838 | 0.7838 | 0.0 | 85.92 Neigh | 0.021026 | 0.021026 | 0.021026 | 0.0 | 2.30 Comm | 0.025711 | 0.025711 | 0.025711 | 0.0 | 2.82 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.10 Other | | 0.08055 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1119324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119324 -389.39282 -389.39282 -54.330715 -91.266041 32.43426 -104.16036 -389.39282 0 1119400 -389.39309 -389.39309 3.4092718 1.3909489 6.2239879 2.6128787 -389.39309 0 1119500 -389.39309 -389.39309 0.55028461 0.78555046 -0.2118239 1.0771273 -389.39309 0 1119600 -389.39309 -389.39309 0.41125877 0.95456521 -0.11634782 0.39555893 -389.39309 0 1119700 -389.39309 -389.39309 0.24679526 0.46334993 0.33042961 -0.053393752 -389.39309 0 1119800 -389.39309 -389.39309 0.24573541 0.3396657 0.20630571 0.19123481 -389.39309 0 1119900 -389.39309 -389.39309 0.042143838 0.087038026 0.099894404 -0.060500916 -389.39309 0 1120000 -389.39309 -389.39309 0.18479173 0.19002016 0.2281669 0.13618812 -389.39309 0 1120100 -389.39309 -389.39309 0.00020168286 -0.020594946 0.015771225 0.0054287689 -389.39309 0 1120200 -389.39309 -389.39309 1.2893633e-05 1.8845714e-05 1.285835e-05 6.9768354e-06 -389.39309 0 1120300 -389.39309 -389.39309 4.5655082e-07 5.4682321e-07 3.9536443e-07 4.2746481e-07 -389.39309 0 1120400 -389.39309 -389.39309 -7.4174354e-09 1.0532655e-08 -5.536832e-09 -2.7248129e-08 -389.39309 0 1120490 -389.39309 -389.39309 -3.2968561e-09 -1.9354323e-09 -4.0225458e-09 -3.9325901e-09 -389.39309 0 Loop time of 1.18154 on 1 procs for 1166 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392820588 -389.393090852 -389.393090852 Force two-norm initial, final = 0.178098 7.96428e-12 Force max component initial, final = 0.125622 4.85036e-12 Final line search alpha, max atom move = 1 4.85036e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 87.00 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 1.38 Comm | 0.032779 | 0.032779 | 0.032779 | 0.0 | 2.77 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.10 Other | | 0.1031 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1120490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120490 -389.40677 -389.40677 -40.689464 -66.061424 35.146339 -91.153308 -389.40677 0 1120500 -389.40685 -389.40685 -34.066368 0.31726455 -62.649468 -39.866902 -389.40685 0 1120600 -389.40689 -389.40689 2.3682778 1.465515 3.38694 2.2523784 -389.40689 0 1120700 -389.40689 -389.40689 -0.043227952 -0.097441388 -0.033656322 0.0014138541 -389.40689 0 1120800 -389.40689 -389.40689 -0.0018439825 -0.007354236 0.010634419 -0.0088121305 -389.40689 0 1120900 -389.40689 -389.40689 -4.7071098e-05 -4.8255979e-05 -4.6066663e-05 -4.6890652e-05 -389.40689 0 1121000 -389.40689 -389.40689 3.0914089e-08 3.4009101e-08 -3.3870243e-09 6.2120189e-08 -389.40689 0 1121035 -389.40689 -389.40689 -1.4974759e-09 2.378628e-09 -3.7863377e-09 -3.0847181e-09 -389.40689 0 Loop time of 0.56957 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40677188 -389.406892473 -389.406892473 Force two-norm initial, final = 0.144943 1.0038e-11 Force max component initial, final = 0.109924 4.56528e-12 Final line search alpha, max atom move = 1 4.56528e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49634 | 0.49634 | 0.49634 | 0.0 | 87.14 Neigh | 0.0059757 | 0.0059757 | 0.0059757 | 0.0 | 1.05 Comm | 0.015769 | 0.015769 | 0.015769 | 0.0 | 2.77 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.11 Other | | 0.05073 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1121035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121035 -389.4085 -389.4085 -17.66757 -37.717459 43.208379 -58.493631 -389.4085 0 1121100 -389.40852 -389.40852 0.68439942 0.69420687 0.69391826 0.66507313 -389.40852 0 1121200 -389.40852 -389.40852 -0.032684548 -0.030383921 -0.1860494 0.11837968 -389.40852 0 1121300 -389.40852 -389.40852 -0.046208049 -0.043900747 -0.049573884 -0.045149517 -389.40852 0 1121400 -389.40852 -389.40852 -3.1832837e-05 2.1567255e-05 -5.712297e-05 -5.9942795e-05 -389.40852 0 1121500 -389.40852 -389.40852 5.0136501e-09 -2.0803363e-07 5.2868197e-09 2.1778776e-07 -389.40852 0 1121600 -389.40852 -389.40852 -5.2740891e-09 -9.5581652e-09 -5.9519314e-09 -3.1217077e-10 -389.40852 0 1121625 -389.40852 -389.40852 -6.4395355e-11 -1.5277327e-09 -3.861477e-10 1.7206944e-09 -389.40852 0 Loop time of 0.649222 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 = -389.408496254 -389.40851831 -389.40851831 Force two-norm initial, final = 0.0990065 5.34076e-12 Force max component initial, final = 0.0705338 2.07497e-12 Final line search alpha, max atom move = 1 2.07497e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56373 | 0.56373 | 0.56373 | 0.0 | 86.83 Neigh | 0.0077503 | 0.0077503 | 0.0077503 | 0.0 | 1.19 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 2.77 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.10 Other | | 0.05896 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121625 -389.39491 -389.39491 11.525579 -13.974288 56.441638 -7.890614 -389.39491 0 1121700 -389.39499 -389.39499 0.059503255 0.060438786 -0.18879069 0.30686167 -389.39499 0 1121800 -389.39499 -389.39499 -0.0089107402 -0.042337031 0.038594294 -0.022989484 -389.39499 0 1121900 -389.39499 -389.39499 -0.0042788059 0.0067004337 -0.0077882514 -0.0117486 -389.39499 0 1122000 -389.39499 -389.39499 0.0004508964 0.00049437212 0.00035234194 0.00050597513 -389.39499 0 1122041 -389.39499 -389.39499 -0.00061429783 -0.00064599972 -0.000620077 -0.00057681677 -389.39499 0 Loop time of 0.452103 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394913778 -389.394993485 -389.394993485 Force two-norm initial, final = 0.077995 1.29855e-06 Force max component initial, final = 0.0680574 7.79e-07 Final line search alpha, max atom move = 1 7.79e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39278 | 0.39278 | 0.39278 | 0.0 | 86.88 Neigh | 0.0057189 | 0.0057189 | 0.0057189 | 0.0 | 1.26 Comm | 0.012483 | 0.012483 | 0.012483 | 0.0 | 2.76 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.10 Other | | 0.04059 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122041 -389.36435 -389.36435 45.319825 3.0601533 73.771755 59.127566 -389.36435 0 1122100 -389.36475 -389.36475 0.38167156 0.062104447 0.61120467 0.47170556 -389.36475 0 1122200 -389.36476 -389.36476 0.0023545041 -0.011207931 -0.016174502 0.034445945 -389.36476 0 1122300 -389.36476 -389.36476 0.018081164 0.020450878 0.016631635 0.017160979 -389.36476 0 1122400 -389.36476 -389.36476 0.00037969095 0.00012650131 -3.7486831e-06 0.0010163202 -389.36476 0 1122500 -389.36476 -389.36476 -9.1094383e-07 -2.8118455e-06 -1.989667e-06 2.068681e-06 -389.36476 0 1122563 -389.36476 -389.36476 -4.8400647e-08 -4.7624732e-08 -4.733435e-08 -5.0242859e-08 -389.36476 0 Loop time of 0.542379 on 1 procs for 522 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 = -389.364349222 -389.364755684 -389.364755684 Force two-norm initial, final = 0.133093 1.2298e-10 Force max component initial, final = 0.0889561 6.05861e-11 Final line search alpha, max atom move = 1 6.05861e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47409 | 0.47409 | 0.47409 | 0.0 | 87.41 Neigh | 0.0034919 | 0.0034919 | 0.0034919 | 0.0 | 0.64 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 2.81 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.10 Other | | 0.04887 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1122563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122563 -389.31709 -389.31709 87.192851 23.619656 93.852258 144.10664 -389.31709 0 1122600 -389.31818 -389.31818 -21.682221 -33.412862 -26.483648 -5.1501549 -389.31818 0 1122700 -389.31822 -389.31822 0.6274433 -0.30772275 0.53242654 1.6576261 -389.31822 0 1122800 -389.31822 -389.31822 0.59380036 -0.32729626 0.85307498 1.2556224 -389.31822 0 1122900 -389.31822 -389.31822 0.67826768 0.30720493 0.46050992 1.2670882 -389.31822 0 1123000 -389.31822 -389.31822 0.04441924 0.12376421 0.090635871 -0.081142363 -389.31822 0 1123081 -389.31822 -389.31822 -0.0012355665 -0.0035582171 8.5153017e-05 -0.00023363547 -389.31822 0 Loop time of 0.597412 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317089346 -389.318224455 -389.318224455 Force two-norm initial, final = 0.235138 4.59899e-06 Force max component initial, final = 0.173784 4.29226e-06 Final line search alpha, max atom move = 1 4.29226e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50656 | 0.50656 | 0.50656 | 0.0 | 84.79 Neigh | 0.019601 | 0.019601 | 0.019601 | 0.0 | 3.28 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 2.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.11 Other | | 0.05326 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1123081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123081 -389.25584 -389.25584 139.53221 60.109044 114.60347 243.8841 -389.25584 0 1123100 -389.25792 -389.25792 -33.617839 14.408037 -23.531198 -91.730357 -389.25792 0 1123200 -389.25824 -389.25824 2.1633506 -2.1201364 4.2939059 4.3162824 -389.25824 0 1123300 -389.25824 -389.25824 1.6557736 1.5955139 1.3892804 1.9825264 -389.25824 0 1123400 -389.25824 -389.25824 0.89741966 1.2127854 0.87253446 0.60693916 -389.25824 0 1123500 -389.25824 -389.25824 -1.035906 -0.90237681 -1.3177092 -0.88763204 -389.25824 0 1123600 -389.25824 -389.25824 -0.30752424 -0.33403245 -0.20489385 -0.38364643 -389.25824 0 1123700 -389.25824 -389.25824 -0.09039768 -0.10264085 -0.096656652 -0.071895541 -389.25824 0 1123800 -389.25824 -389.25824 -0.051986668 -0.051788855 -0.048859082 -0.055312068 -389.25824 0 1123855 -389.25824 -389.25824 5.349578e-06 0.00030719493 -0.00085818303 0.00056703683 -389.25824 0 Loop time of 0.867834 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 = -389.255841866 -389.258244644 -389.258244644 Force two-norm initial, final = 0.363718 1.3033e-06 Force max component initial, final = 0.294162 1.03527e-06 Final line search alpha, max atom move = 1 1.03527e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73552 | 0.73552 | 0.73552 | 0.0 | 84.75 Neigh | 0.029803 | 0.029803 | 0.029803 | 0.0 | 3.43 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 2.87 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.07662 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1123855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123855 -389.18613 -389.18613 198.23878 111.3779 133.13929 350.19915 -389.18613 0 1123900 -389.19017 -389.19017 -26.419733 -20.662604 -65.94466 7.3480648 -389.19017 0 1124000 -389.19039 -389.19039 0.040463914 1.1827317 -0.21865915 -0.84268081 -389.19039 0 1124100 -389.19039 -389.19039 0.092030502 0.070277231 0.15964923 0.046165048 -389.19039 0 1124200 -389.19039 -389.19039 0.43362027 0.74003466 0.2669342 0.29389196 -389.19039 0 1124300 -389.19039 -389.19039 0.096828921 -0.050579018 -0.012741276 0.35380706 -389.19039 0 1124400 -389.19039 -389.19039 0.0033656908 0.0035562587 0.0043385899 0.0022022237 -389.19039 0 1124500 -389.19039 -389.19039 0.016085437 0.016394948 0.0093909922 0.022470372 -389.19039 0 1124586 -389.19039 -389.19039 -3.5075634e-06 2.4234898e-05 2.9875371e-06 -3.7745125e-05 -389.19039 0 Loop time of 0.822203 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186132352 -389.190394659 -389.190394659 Force two-norm initial, final = 0.505712 1.53827e-07 Force max component initial, final = 0.422522 4.55396e-08 Final line search alpha, max atom move = 1 4.55396e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68528 | 0.68528 | 0.68528 | 0.0 | 83.35 Neigh | 0.04069 | 0.04069 | 0.04069 | 0.0 | 4.95 Comm | 0.023881 | 0.023881 | 0.023881 | 0.0 | 2.90 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.0714 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 81 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124586 -389.11606 -389.11606 257.05861 172.88405 146.06635 452.22543 -389.11606 0 1124600 -389.12119 -389.12119 273.70804 254.68313 217.11158 349.32939 -389.12119 0 1124700 -389.1226 -389.1226 7.0105497 20.15141 -17.471532 18.351771 -389.1226 0 1124800 -389.12263 -389.12263 0.034171748 0.042482409 -0.066394111 0.12642695 -389.12263 0 1124900 -389.12263 -389.12263 0.13154603 0.53476925 -0.19661854 0.056487363 -389.12263 0 1125000 -389.12263 -389.12263 -0.0050544477 -0.0049085388 -0.0045569154 -0.005697889 -389.12263 0 1125100 -389.12263 -389.12263 1.0695845e-05 9.7821222e-06 1.0160589e-05 1.2144823e-05 -389.12263 0 1125200 -389.12263 -389.12263 1.9155269e-07 2.069309e-07 1.8710828e-07 1.8061888e-07 -389.12263 0 1125300 -389.12263 -389.12263 4.4303913e-09 2.0130901e-08 -3.1467886e-10 -6.5250477e-09 -389.12263 0 1125384 -389.12263 -389.12263 -8.9770465e-09 -8.0210191e-09 -8.5430004e-09 -1.036712e-08 -389.12263 0 Loop time of 0.857061 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 = -389.116059581 -389.122627015 -389.122627015 Force two-norm initial, final = 0.646107 2.0664e-11 Force max component initial, final = 0.545865 1.25136e-11 Final line search alpha, max atom move = 1 1.25136e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71683 | 0.71683 | 0.71683 | 0.0 | 83.64 Neigh | 0.041276 | 0.041276 | 0.041276 | 0.0 | 4.82 Comm | 0.025349 | 0.025349 | 0.025349 | 0.0 | 2.96 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.09 Other | | 0.07263 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 85 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 : 1125384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125384 -389.05508 -389.05508 308.17883 237.97629 150.04724 536.51294 -389.05508 0 1125400 -389.06187 -389.06187 -2.2738937 -11.224396 -14.792869 19.195583 -389.06187 0 1125500 -389.06385 -389.06385 -22.732606 -20.222071 -47.686676 -0.28907044 -389.06385 0 1125600 -389.06389 -389.06389 0.91079114 1.9251805 1.2735787 -0.46638584 -389.06389 0 1125700 -389.0639 -389.0639 0.30469905 0.023085853 0.2858044 0.6052069 -389.0639 0 1125800 -389.0639 -389.0639 -0.52287579 -0.5823571 -0.47349678 -0.5127735 -389.0639 0 1125900 -389.0639 -389.0639 -0.0081436809 -0.0088512639 -0.0080215307 -0.0075582482 -389.0639 0 1126000 -389.0639 -389.0639 0.00012157257 -0.00011438988 -0.00055926261 0.0010383702 -389.0639 0 1126100 -389.0639 -389.0639 -1.8474844e-05 -8.6616016e-06 8.4099355e-05 -0.00013086229 -389.0639 0 1126161 -389.0639 -389.0639 2.3036474e-06 3.6733752e-06 1.2905526e-06 1.9470144e-06 -389.0639 0 Loop time of 0.897645 on 1 procs for 777 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 = -389.055082267 -389.063896412 -389.063896412 Force two-norm initial, final = 0.766638 5.2711e-09 Force max component initial, final = 0.648006 4.44042e-09 Final line search alpha, max atom move = 1 4.44042e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74568 | 0.74568 | 0.74568 | 0.0 | 83.07 Neigh | 0.046897 | 0.046897 | 0.046897 | 0.0 | 5.22 Comm | 0.02642 | 0.02642 | 0.02642 | 0.0 | 2.94 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.07757 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 87 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 : 1126161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126161 -389.01156 -389.01156 341.98703 295.74572 142.77301 587.44235 -389.01156 0 1126200 -389.02077 -389.02077 -46.201295 -21.575313 -89.791193 -27.237378 -389.02077 0 1126300 -389.02163 -389.02163 2.2505994 1.3453113 5.6543909 -0.2479042 -389.02163 0 1126400 -389.02164 -389.02164 -1.6481942 -3.3599471 -1.1660588 -0.41857686 -389.02164 0 1126500 -389.02164 -389.02164 -0.50861019 -0.78163406 -1.0392079 0.29501138 -389.02164 0 1126600 -389.02164 -389.02164 0.47897229 0.76771717 0.38128153 0.28791818 -389.02164 0 1126700 -389.02164 -389.02164 -0.023437139 -0.04238152 -0.052225951 0.024296054 -389.02164 0 1126800 -389.02164 -389.02164 -0.020761796 0.020322877 -0.09519377 0.012585504 -389.02164 0 1126900 -389.02164 -389.02164 0.0014801696 0.013601918 -0.022975236 0.013813827 -389.02164 0 1127000 -389.02164 -389.02164 -0.02945576 -0.028559889 -0.0056092423 -0.054198149 -389.02164 0 1127100 -389.02164 -389.02164 0.0010274671 0.0012738576 -0.00083921978 0.0026477636 -389.02164 0 1127200 -389.02164 -389.02164 -0.001561378 -0.001483448 -0.0017375837 -0.0014631024 -389.02164 0 1127213 -389.02164 -389.02164 -3.3367996e-05 0.00090585634 -0.00017056463 -0.0008353957 -389.02164 0 Loop time of 1.18846 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011557557 -389.021640947 -389.021640947 Force two-norm initial, final = 0.845251 1.55717e-06 Force max component initial, final = 0.710075 1.09587e-06 Final line search alpha, max atom move = 1 1.09587e-06 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98109 | 0.98109 | 0.98109 | 0.0 | 82.55 Neigh | 0.069895 | 0.069895 | 0.069895 | 0.0 | 5.88 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 2.98 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.09 Other | | 0.1008 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 133 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 : 1127213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127213 -389.03075 -389.03075 -139.6477 -44.356754 -128.1516 -246.43475 -389.03075 0 1127300 -389.03201 -389.03201 -15.911321 -20.40388 -14.805617 -12.524466 -389.03201 0 1127400 -389.03203 -389.03203 0.034945327 0.19257796 -0.50232445 0.41458247 -389.03203 0 1127500 -389.03203 -389.03203 -0.0044006457 0.093672937 -0.015278306 -0.091596568 -389.03203 0 1127600 -389.03203 -389.03203 -0.0056456996 -0.0048725233 -0.0075892293 -0.0044753463 -389.03203 0 1127700 -389.03203 -389.03203 -2.4999361e-05 -0.00016621883 5.8440399e-05 3.2780344e-05 -389.03203 0 1127800 -389.03203 -389.03203 -4.2599159e-06 2.0292738e-07 -4.6072838e-06 -8.3753914e-06 -389.03203 0 1127900 -389.03203 -389.03203 -1.4753857e-08 9.998197e-08 -1.119236e-07 -3.2319941e-08 -389.03203 0 1128000 -389.03203 -389.03203 -7.1499341e-09 -8.9579973e-09 -4.7696822e-09 -7.722123e-09 -389.03203 0 1128012 -389.03203 -389.03203 -7.536489e-10 -2.0146416e-09 -2.1432663e-09 1.8969612e-09 -389.03203 0 Loop time of 0.890785 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030745704 -389.032028721 -389.032028721 Force two-norm initial, final = 0.34734 6.71617e-12 Force max component initial, final = 0.298144 2.59228e-12 Final line search alpha, max atom move = 1 2.59228e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75338 | 0.75338 | 0.75338 | 0.0 | 84.57 Neigh | 0.033578 | 0.033578 | 0.033578 | 0.0 | 3.77 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 2.89 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.09 Other | | 0.07708 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1128012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128012 -388.99442 -388.99442 335.93626 319.88216 113.74607 574.18056 -388.99442 0 1128100 -389.00343 -389.00343 21.280387 10.789106 6.0820641 46.96999 -389.00343 0 1128200 -389.00357 -389.00357 1.2201933 1.8331374 0.76909235 1.0583502 -389.00357 0 1128300 -389.00357 -389.00357 -1.7952136 -1.3982544 -0.84829193 -3.1390943 -389.00357 0 1128400 -389.00358 -389.00358 1.2604113 1.1187027 0.78880787 1.8737233 -389.00358 0 1128500 -389.00358 -389.00358 0.024045003 0.044604755 -0.021526969 0.049057223 -389.00358 0 1128600 -389.00358 -389.00358 2.8991489e-06 -5.4192587e-06 -9.1245114e-06 2.3241217e-05 -389.00358 0 1128700 -389.00358 -389.00358 4.0192903e-07 1.7660884e-07 -6.1851254e-06 7.2143036e-06 -389.00358 0 1128800 -389.00358 -389.00358 8.3105116e-10 3.861143e-09 -2.7937818e-09 1.4257923e-09 -389.00358 0 1128900 -389.00358 -389.00358 -1.092606e-08 -1.7909163e-08 -1.6980388e-08 2.1113699e-09 -389.00358 0 1128906 -389.00358 -389.00358 -3.9332906e-09 -3.2302018e-09 -1.1912018e-09 -7.3784682e-09 -389.00358 0 Loop time of 1.0115 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994415525 -389.00357541 -389.00357541 Force two-norm initial, final = 0.83346 1.10557e-11 Force max component initial, final = 0.69442 8.92347e-12 Final line search alpha, max atom move = 1 8.92347e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84774 | 0.84774 | 0.84774 | 0.0 | 83.81 Neigh | 0.046773 | 0.046773 | 0.046773 | 0.0 | 4.62 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 2.90 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.10 Other | | 0.08646 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 91 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 : 1128906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128906 -388.98515 -388.98515 321.26203 332.60014 91.538738 539.64722 -388.98515 0 1129000 -388.99248 -388.99248 14.08427 -19.5623 66.108221 -4.2931111 -388.99248 0 1129100 -388.99256 -388.99256 0.90920169 0.67557446 2.52631 -0.4742794 -388.99256 0 1129200 -388.99257 -388.99257 1.1132821 1.4193735 -0.00014674494 1.9206197 -388.99257 0 1129300 -388.99257 -388.99257 0.1453133 0.49598333 -0.52866583 0.46862239 -388.99257 0 1129400 -388.99257 -388.99257 -0.045185591 -0.19485169 0.082227327 -0.022932405 -388.99257 0 1129500 -388.99257 -388.99257 -0.016949254 -0.021573677 -0.08932844 0.060054356 -388.99257 0 1129600 -388.99257 -388.99257 0.032439295 0.040302872 0.018025433 0.038989579 -388.99257 0 1129700 -388.99257 -388.99257 9.4935883e-05 0.00010064408 9.4334839e-05 8.9828725e-05 -388.99257 0 1129800 -388.99257 -388.99257 6.8803052e-08 -8.2428713e-07 1.2193146e-06 -1.8861831e-07 -388.99257 0 1129900 -388.99257 -388.99257 -1.2698034e-08 -8.7407256e-08 2.5149341e-08 2.4163814e-08 -388.99257 0 1129935 -388.99257 -388.99257 -7.4184336e-09 -2.4176246e-09 -4.2410901e-09 -1.5596586e-08 -388.99257 0 Loop time of 1.18293 on 1 procs for 1029 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985145768 -388.992567905 -388.992567905 Force two-norm initial, final = 0.796293 2.1376e-11 Force max component initial, final = 0.653225 1.8879e-11 Final line search alpha, max atom move = 1 1.8879e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99951 | 0.99951 | 0.99951 | 0.0 | 84.49 Neigh | 0.042581 | 0.042581 | 0.042581 | 0.0 | 3.60 Comm | 0.034603 | 0.034603 | 0.034603 | 0.0 | 2.93 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.10 Other | | 0.1049 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1129935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129935 -388.98923 -388.98923 281.02387 313.00622 66.539328 463.52605 -388.98923 0 1130000 -388.99397 -388.99397 17.980584 27.400985 0.26241795 26.278349 -388.99397 0 1130100 -388.99415 -388.99415 -0.92425233 -0.9143283 -0.34408842 -1.5143403 -388.99415 0 1130200 -388.99415 -388.99415 0.43846372 0.047377344 1.4059159 -0.13790212 -388.99415 0 1130300 -388.99415 -388.99415 -0.85254902 -1.4910152 0.57109369 -1.6377255 -388.99415 0 1130400 -388.99415 -388.99415 0.13733746 0.3219552 0.21318504 -0.12312784 -388.99415 0 1130500 -388.99415 -388.99415 0.02530474 0.014567603 0.077707213 -0.016360597 -388.99415 0 1130600 -388.99415 -388.99415 -0.21282907 -0.23300787 -0.10619714 -0.2992822 -388.99415 0 1130700 -388.99415 -388.99415 0.00030468422 -0.0013252515 0.01045719 -0.0082178861 -388.99415 0 1130800 -388.99415 -388.99415 0.0003528365 0.00032616401 0.00037405814 0.00035828735 -388.99415 0 1130900 -388.99415 -388.99415 -1.0078407e-07 -6.8440188e-07 9.7565379e-08 2.8448428e-07 -388.99415 0 1131000 -388.99415 -388.99415 2.2756065e-08 3.4645322e-08 -1.0866824e-08 4.4489696e-08 -388.99415 0 1131007 -388.99415 -388.99415 -1.5627611e-09 2.027879e-09 -3.7106897e-09 -3.0054725e-09 -388.99415 0 Loop time of 1.18393 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989232549 -388.994154954 -388.994154954 Force two-norm initial, final = 0.697672 2.66988e-11 Force max component initial, final = 0.561527 5.44124e-12 Final line search alpha, max atom move = 1 5.44124e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 85.39 Neigh | 0.032875 | 0.032875 | 0.032875 | 0.0 | 2.78 Comm | 0.033927 | 0.033927 | 0.033927 | 0.0 | 2.87 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.10 Other | | 0.1048 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 67 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 : 1131007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131007 -388.99952 -388.99952 222.25889 264.96097 41.992206 359.82351 -388.99952 0 1131100 -389.00213 -389.00213 -10.503379 -12.656779 -9.7104876 -9.1428721 -389.00213 0 1131200 -389.00219 -389.00219 2.930994 2.8169807 3.2206228 2.7553786 -389.00219 0 1131300 -389.00219 -389.00219 -0.16637664 -0.19103778 -0.15510095 -0.15299117 -389.00219 0 1131400 -389.00219 -389.00219 -0.015682403 -0.015614995 -0.016830125 -0.014602089 -389.00219 0 1131403 -389.00219 -389.00219 0.013662037 0.015430578 0.013322327 0.012233208 -389.00219 0 Loop time of 0.435978 on 1 procs for 396 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 = -388.999518902 -389.002194633 -389.002194633 Force two-norm initial, final = 0.554471 2.88957e-05 Force max component initial, final = 0.436178 1.871e-05 Final line search alpha, max atom move = 1 1.871e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35722 | 0.35722 | 0.35722 | 0.0 | 81.93 Neigh | 0.02968 | 0.02968 | 0.02968 | 0.0 | 6.81 Comm | 0.012993 | 0.012993 | 0.012993 | 0.0 | 2.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.09 Other | | 0.03561 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1131403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131403 -389.01017 -389.01017 153.91758 197.49508 19.501052 244.7566 -389.01017 0 1131500 -389.01128 -389.01128 2.5931704 2.3244865 2.8041194 2.6509054 -389.01128 0 1131600 -389.01131 -389.01131 -0.96230658 -1.2060414 -1.4504033 -0.2304751 -389.01131 0 1131700 -389.01131 -389.01131 0.0020705588 0.008034595 0.019928596 -0.021751515 -389.01131 0 1131800 -389.01131 -389.01131 0.00021691861 0.0052535467 -0.0034364247 -0.0011663662 -389.01131 0 1131870 -389.01131 -389.01131 -1.7851125e-06 -8.2035395e-07 -2.7440738e-06 -1.7909096e-06 -389.01131 0 Loop time of 0.527354 on 1 procs for 467 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 = -389.010167325 -389.011310072 -389.011310072 Force two-norm initial, final = 0.388493 1.49033e-08 Force max component initial, final = 0.296831 3.32936e-09 Final line search alpha, max atom move = 1 3.32936e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42721 | 0.42721 | 0.42721 | 0.0 | 81.01 Neigh | 0.040056 | 0.040056 | 0.040056 | 0.0 | 7.60 Comm | 0.015998 | 0.015998 | 0.015998 | 0.0 | 3.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.10 Other | | 0.04347 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1131870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131870 -389.01747 -389.01747 82.27486 119.15638 -0.78082338 128.44902 -389.01747 0 1131900 -389.01772 -389.01772 -6.7116655 5.5312134 -5.4330367 -20.233173 -389.01772 0 1132000 -389.01776 -389.01776 0.060558284 0.18946881 0.011056565 -0.018850519 -389.01776 0 1132100 -389.01776 -389.01776 -0.026518453 0.052327441 -0.10511976 -0.02676304 -389.01776 0 1132200 -389.01776 -389.01776 -0.056004458 -0.077345472 -0.048806112 -0.041861789 -389.01776 0 1132300 -389.01776 -389.01776 0.066491751 0.058062536 0.084035807 0.057376911 -389.01776 0 1132400 -389.01776 -389.01776 -7.9540253e-05 -8.6690608e-05 -7.6051417e-05 -7.5878736e-05 -389.01776 0 1132500 -389.01776 -389.01776 2.3773997e-07 5.0377476e-07 -2.2353912e-06 2.4448364e-06 -389.01776 0 1132505 -389.01776 -389.01776 -1.2169606e-06 -1.1797732e-06 -1.7011077e-06 -7.7000085e-07 -389.01776 0 Loop time of 0.672893 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017465432 -389.017763485 -389.017763485 Force two-norm initial, final = 0.215492 2.75528e-09 Force max component initial, final = 0.155824 2.06415e-09 Final line search alpha, max atom move = 1 2.06415e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57526 | 0.57526 | 0.57526 | 0.0 | 85.49 Neigh | 0.019546 | 0.019546 | 0.019546 | 0.0 | 2.90 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 2.84 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.10 Other | | 0.05814 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1132505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132505 -389.01951 -389.01951 10.839332 36.947461 -19.156908 14.727443 -389.01951 0 1132600 -389.01951 -389.01951 0.30854689 0.43634157 0.31250194 0.17679716 -389.01951 0 1132700 -389.01951 -389.01951 0.32137724 0.4563805 0.26247326 0.24527796 -389.01951 0 1132800 -389.01951 -389.01951 0.21496593 0.43411811 0.0081394844 0.20264019 -389.01951 0 1132900 -389.01951 -389.01951 0.00166035 0.036005393 -0.0052809901 -0.025743353 -389.01951 0 1133000 -389.01951 -389.01951 0.00036536839 0.00044330918 0.001258072 -0.00060527599 -389.01951 0 1133100 -389.01951 -389.01951 1.9230727e-06 -3.2632773e-06 5.3663448e-06 3.6661505e-06 -389.01951 0 1133127 -389.01951 -389.01951 -3.0427277e-07 -3.0577603e-07 -3.190865e-07 -2.8795578e-07 -389.01951 0 Loop time of 0.681638 on 1 procs for 622 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 = -389.01951009 -389.019514521 -389.019514521 Force two-norm initial, final = 0.0536615 7.49846e-10 Force max component initial, final = 0.0448285 3.87173e-10 Final line search alpha, max atom move = 1 3.87173e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5998 | 0.5998 | 0.5998 | 0.0 | 87.99 Neigh | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 0.26 Comm | 0.018297 | 0.018297 | 0.018297 | 0.0 | 2.68 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.06099 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 1133127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133127 -389.01599 -389.01599 -58.476605 -44.75827 -36.646642 -94.024903 -389.01599 0 1133200 -389.01616 -389.01616 -1.1288483 -1.4856363 -0.84984646 -1.0510621 -389.01616 0 1133300 -389.01616 -389.01616 -0.48073153 -0.67050092 -0.41670762 -0.35498607 -389.01616 0 1133400 -389.01616 -389.01616 -0.052266136 -0.049536562 -0.05882323 -0.048438617 -389.01616 0 1133500 -389.01616 -389.01616 -5.4628014e-07 8.7387951e-06 -1.8191249e-05 7.8136134e-06 -389.01616 0 1133600 -389.01616 -389.01616 -5.4790409e-10 4.951426e-08 -4.2652047e-08 -8.5059255e-09 -389.01616 0 1133680 -389.01616 -389.01616 -1.1221133e-10 1.4061507e-09 -6.5304226e-10 -1.0897424e-09 -389.01616 0 Loop time of 0.591869 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015990198 -389.016163493 -389.016163493 Force two-norm initial, final = 0.136799 3.38039e-12 Force max component initial, final = 0.114083 1.70594e-12 Final line search alpha, max atom move = 1 1.70594e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51203 | 0.51203 | 0.51203 | 0.0 | 86.51 Neigh | 0.011746 | 0.011746 | 0.011746 | 0.0 | 1.98 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 2.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.10 Other | | 0.05101 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1133680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133680 -389.0081 -389.0081 -126.32192 -124.44054 -54.423117 -200.10211 -389.0081 0 1133700 -389.00874 -389.00874 6.9976171 -25.577368 -5.4128158 51.983035 -389.00874 0 1133800 -389.00889 -389.00889 -10.961217 -26.301815 -6.6776091 0.095772679 -389.00889 0 1133900 -389.00891 -389.00891 -0.26574706 -1.7124119 -0.40117918 1.3163499 -389.00891 0 1134000 -389.00891 -389.00891 -0.13582582 -0.065343121 -0.13595833 -0.20617602 -389.00891 0 1134100 -389.00891 -389.00891 -0.029076104 -0.033920429 -0.024247176 -0.029060707 -389.00891 0 1134200 -389.00891 -389.00891 0.00036592206 0.00037412387 0.00037770252 0.0003459398 -389.00891 0 1134300 -389.00891 -389.00891 -5.9645109e-07 -5.8838109e-07 -7.4161368e-07 -4.5935852e-07 -389.00891 0 1134364 -389.00891 -389.00891 8.9825115e-09 -3.0307647e-08 9.0396682e-08 -3.3141501e-08 -389.00891 0 Loop time of 0.746531 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008098448 -389.00890787 -389.00890787 Force two-norm initial, final = 0.299224 1.63679e-10 Force max component initial, final = 0.242762 1.09636e-10 Final line search alpha, max atom move = 1 1.09636e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62459 | 0.62459 | 0.62459 | 0.0 | 83.67 Neigh | 0.036362 | 0.036362 | 0.036362 | 0.0 | 4.87 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 2.89 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.06313 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 74 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 : 1134364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134364 -388.99862 -388.99862 -192.2368 -198.04297 -72.792222 -305.8752 -388.99862 0 1134400 -389.0005 -389.0005 -14.938791 -27.172165 17.495542 -35.13975 -389.0005 0 1134500 -389.00063 -389.00063 17.320785 8.7370152 21.303645 21.921695 -389.00063 0 1134600 -389.00064 -389.00064 0.62003834 0.56891764 0.95231898 0.33887841 -389.00064 0 1134700 -389.00064 -389.00064 -0.0077629957 0.12657999 -0.17716161 0.027292632 -389.00064 0 1134800 -389.00064 -389.00064 0.022211973 0.017321288 0.023077006 0.026237625 -389.00064 0 1134900 -389.00064 -389.00064 0.00036321945 0.00014273268 0.00041641905 0.00053050662 -389.00064 0 1135000 -389.00064 -389.00064 0.00020270972 -0.00034955313 0.00098988562 -3.220332e-05 -389.00064 0 1135100 -389.00064 -389.00064 -1.8737985e-07 -3.5860608e-06 6.0273617e-06 -3.0034404e-06 -389.00064 0 1135191 -389.00064 -389.00064 2.6016033e-09 2.3224243e-09 5.5089762e-09 -2.6590634e-11 -389.00064 0 Loop time of 0.930219 on 1 procs for 827 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 = -388.998624791 -389.000641671 -389.000641671 Force two-norm initial, final = 0.459701 1.15453e-11 Force max component initial, final = 0.370993 6.67852e-12 Final line search alpha, max atom move = 1 6.67852e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77791 | 0.77791 | 0.77791 | 0.0 | 83.63 Neigh | 0.044778 | 0.044778 | 0.044778 | 0.0 | 4.81 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 2.89 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.10 Other | | 0.07958 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 91 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 : 1135191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135191 -388.99217 -388.99217 -256.01247 -262.15554 -92.6432 -413.23869 -388.99217 0 1135200 -388.99432 -388.99432 -112.77671 -212.55292 -160.24736 34.470134 -388.99432 0 1135300 -388.99612 -388.99612 0.77080806 1.3176318 1.5733325 -0.57854016 -388.99612 0 1135400 -388.99613 -388.99613 -0.18049239 -0.2459626 -0.58926178 0.29374721 -388.99613 0 1135500 -388.99613 -388.99613 -0.13359052 -0.32769219 -0.070798496 -0.0022808642 -388.99613 0 1135600 -388.99613 -388.99613 -0.0082793035 -0.051680443 -0.0030787778 0.02992131 -388.99613 0 1135700 -388.99613 -388.99613 -0.0044736486 0.0075460354 0.014247875 -0.035214856 -388.99613 0 1135800 -388.99613 -388.99613 0.17273925 0.18097716 0.18324614 0.15399444 -388.99613 0 1135861 -388.99613 -388.99613 -0.0051599756 0.0007068654 -0.035789823 0.019603031 -388.99613 0 Loop time of 0.771654 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99216514 -388.996130499 -388.996130499 Force two-norm initial, final = 0.616443 5.40297e-05 Force max component initial, final = 0.501011 4.33612e-05 Final line search alpha, max atom move = 1 4.33612e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64051 | 0.64051 | 0.64051 | 0.0 | 83.00 Neigh | 0.040874 | 0.040874 | 0.040874 | 0.0 | 5.30 Comm | 0.02285 | 0.02285 | 0.02285 | 0.0 | 2.96 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.06651 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1135861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135861 -388.9952 -388.9952 -316.18161 -312.51059 -114.71949 -521.31476 -388.9952 0 1135900 -389.0011 -389.0011 -8.7597464 -16.907097 -0.99671747 -8.375425 -389.0011 0 1136000 -389.0019 -389.0019 3.106053 5.1861199 5.5337188 -1.4016798 -389.0019 0 1136100 -389.00192 -389.00192 0.533401 -0.57427919 0.87481127 1.2996709 -389.00192 0 1136200 -389.00192 -389.00192 0.28290575 0.29179138 0.44625089 0.11067499 -389.00192 0 1136300 -389.00192 -389.00192 0.14942167 0.25976265 0.024212488 0.16428986 -389.00192 0 1136400 -389.00192 -389.00192 0.035376722 0.041519488 0.026178253 0.038432425 -389.00192 0 1136500 -389.00192 -389.00192 0.039373268 -0.037931439 0.092370352 0.063680891 -389.00192 0 1136600 -389.00192 -389.00192 -0.15953369 -0.1820904 -0.14489153 -0.15161912 -389.00192 0 1136700 -389.00192 -389.00192 -0.0013312615 -0.0061561973 0.024490324 -0.022327911 -389.00192 0 1136800 -389.00192 -389.00192 0.0036899227 0.0029904847 0.0052824714 0.002796812 -389.00192 0 1136900 -389.00192 -389.00192 1.2473718e-05 1.5088372e-05 -4.8109978e-06 2.7143781e-05 -389.00192 0 1137000 -389.00192 -389.00192 2.43066e-08 -2.6600948e-08 5.4534755e-08 4.4985993e-08 -389.00192 0 1137084 -389.00192 -389.00192 6.8834357e-09 1.8245049e-08 -2.381333e-08 2.6218588e-08 -389.00192 0 Loop time of 1.34273 on 1 procs for 1223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995200713 -389.001924016 -389.001924016 Force two-norm initial, final = 0.7661 4.91488e-11 Force max component initial, final = 0.631675 3.17689e-11 Final line search alpha, max atom move = 1 3.17689e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 84.77 Neigh | 0.05017 | 0.05017 | 0.05017 | 0.0 | 3.74 Comm | 0.038192 | 0.038192 | 0.038192 | 0.0 | 2.84 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.10 Other | | 0.1146 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 94 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 : 1137084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137084 -389.01545 -389.01545 -366.20836 -341.40744 -137.01909 -620.19855 -389.01545 0 1137100 -389.02235 -389.02235 -155.00179 -118.73608 -286.8933 -59.375974 -389.02235 0 1137200 -389.02514 -389.02514 -22.070731 -15.647472 -39.954379 -10.610342 -389.02514 0 1137300 -389.02518 -389.02518 2.5947227 0.41913146 2.7427451 4.6222916 -389.02518 0 1137400 -389.02518 -389.02518 1.7806528 -0.49241282 2.9587224 2.8756489 -389.02518 0 1137500 -389.02519 -389.02519 0.66199987 1.6986536 1.2565013 -0.96915525 -389.02519 0 1137600 -389.0252 -389.0252 0.95086921 1.3536646 0.48614233 1.0128007 -389.0252 0 1137700 -389.0252 -389.0252 0.64988659 0.89604674 0.70019216 0.35342086 -389.0252 0 1137800 -389.0252 -389.0252 -0.070548068 -0.11106817 -0.022129521 -0.078446516 -389.0252 0 1137900 -389.0252 -389.0252 -0.0019397571 -0.026198525 0.018655671 0.0017235832 -389.0252 0 1137928 -389.0252 -389.0252 -7.263164e-05 -0.0010114804 0.00033497255 0.0004586129 -389.0252 0 Loop time of 0.941006 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015446403 -389.025196001 -389.025196001 Force two-norm initial, final = 0.893994 1.69227e-06 Force max component initial, final = 0.750908 1.22364e-06 Final line search alpha, max atom move = 1 1.22364e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78577 | 0.78577 | 0.78577 | 0.0 | 83.50 Neigh | 0.048059 | 0.048059 | 0.048059 | 0.0 | 5.11 Comm | 0.027236 | 0.027236 | 0.027236 | 0.0 | 2.89 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.09 Other | | 0.07889 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1137928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137928 -389.05902 -389.05902 -394.65152 -339.7938 -154.41382 -689.74694 -389.05902 0 1138000 -389.07002 -389.07002 -6.3456972 -11.610293 -4.4234567 -3.003342 -389.07002 0 1138100 -389.07067 -389.07067 1.2031585 -1.2897526 12.0967 -7.1974715 -389.07067 0 1138200 -389.07069 -389.07069 -0.018228944 0.52430159 -0.31930087 -0.25968756 -389.07069 0 1138300 -389.07069 -389.07069 0.16773403 -1.1315389 0.061925849 1.5728151 -389.07069 0 1138400 -389.07069 -389.07069 0.00084726819 0.000880077 0.00081831689 0.0008434107 -389.07069 0 1138500 -389.07069 -389.07069 4.060376e-05 4.1589134e-05 4.0387023e-05 3.9835122e-05 -389.07069 0 1138559 -389.07069 -389.07069 -1.9516521e-06 -1.5111978e-06 -2.550908e-06 -1.7928505e-06 -389.07069 0 Loop time of 0.742457 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059018746 -389.070687428 -389.070687428 Force two-norm initial, final = 0.973471 4.40797e-09 Force max component initial, final = 0.834326 3.08216e-09 Final line search alpha, max atom move = 1 3.08216e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59825 | 0.59825 | 0.59825 | 0.0 | 80.58 Neigh | 0.059999 | 0.059999 | 0.059999 | 0.0 | 8.08 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 3.05 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.06068 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 123 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 : 1138559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138559 -389.12611 -389.12611 -393.28722 -305.07074 -161.75392 -713.03699 -389.12611 0 1138600 -389.13626 -389.13626 -26.687016 -26.245619 -35.981993 -17.833437 -389.13626 0 1138700 -389.13753 -389.13753 1.7923186 3.9833437 6.1966455 -4.8030333 -389.13753 0 1138800 -389.13753 -389.13753 -4.0571394 -4.0386549 -5.9102162 -2.222547 -389.13753 0 1138900 -389.13753 -389.13753 0.048075748 -0.53571366 1.9279443 -1.2480034 -389.13753 0 1139000 -389.13753 -389.13753 0.13567698 0.81805032 0.093143516 -0.5041629 -389.13753 0 1139100 -389.13753 -389.13753 0.025481673 0.0063321361 0.057910388 0.012202494 -389.13753 0 1139200 -389.13753 -389.13753 0.15508641 0.18757267 0.19963797 0.0780486 -389.13753 0 1139300 -389.13753 -389.13753 -0.0047286903 0.042928553 -0.13001562 0.072900994 -389.13753 0 1139400 -389.13753 -389.13753 -0.00015657966 -6.6034169e-05 -0.00017685082 -0.00022685398 -389.13753 0 1139500 -389.13753 -389.13753 -1.3995792e-05 -1.8396709e-05 -3.2706044e-06 -2.0320063e-05 -389.13753 0 1139600 -389.13753 -389.13753 1.1981859e-08 1.3152197e-08 1.5272505e-08 7.5208752e-09 -389.13753 0 1139650 -389.13753 -389.13753 -1.9290886e-08 -1.2796025e-08 -3.3576908e-08 -1.1499724e-08 -389.13753 0 Loop time of 1.20599 on 1 procs for 1091 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 = -389.126106134 -389.137534098 -389.137534098 Force two-norm initial, final = 0.984527 4.56859e-11 Force max component initial, final = 0.86163 4.05331e-11 Final line search alpha, max atom move = 1 4.05331e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 85.11 Neigh | 0.041327 | 0.041327 | 0.041327 | 0.0 | 3.43 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 2.83 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.09 Other | | 0.1028 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 89 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 : 1139650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139650 -389.20959 -389.20959 -363.33561 -247.42613 -156.45237 -686.12831 -389.20959 0 1139700 -389.21839 -389.21839 115.09387 224.76774 61.419099 59.09477 -389.21839 0 1139800 -389.21887 -389.21887 -15.710185 -15.127012 -14.020808 -17.982733 -389.21887 0 1139900 -389.21899 -389.21899 -0.024572517 -0.75318102 0.33741208 0.34205139 -389.21899 0 1140000 -389.21899 -389.21899 0.19476778 0.24311753 0.30711731 0.034068494 -389.21899 0 1140100 -389.21899 -389.21899 -0.095368703 -0.09573046 -0.13830632 -0.052069328 -389.21899 0 1140200 -389.21899 -389.21899 -0.024244203 -0.036923727 -0.02487413 -0.010934752 -389.21899 0 1140300 -389.21899 -389.21899 -0.041541308 -0.049410356 -0.047433595 -0.027779973 -389.21899 0 1140400 -389.21899 -389.21899 0.0017472002 0.0017169409 0.0013885013 0.0021361585 -389.21899 0 1140500 -389.21899 -389.21899 5.8654921e-07 1.0014711e-06 7.4316539e-06 -6.6734774e-06 -389.21899 0 1140600 -389.21899 -389.21899 -7.2801981e-09 -7.4194966e-09 -6.0625629e-08 4.6204531e-08 -389.21899 0 1140671 -389.21899 -389.21899 1.9266717e-08 1.2318433e-07 -2.4215836e-08 -4.1168342e-08 -389.21899 0 Loop time of 1.1925 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209593414 -389.218992502 -389.218992502 Force two-norm initial, final = 0.927662 1.59812e-10 Force max component initial, final = 0.828335 1.48579e-10 Final line search alpha, max atom move = 1 1.48579e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9804 | 0.9804 | 0.9804 | 0.0 | 82.21 Neigh | 0.075896 | 0.075896 | 0.075896 | 0.0 | 6.36 Comm | 0.035018 | 0.035018 | 0.035018 | 0.0 | 2.94 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.09 Other | | 0.09992 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140671 -389.29837 -389.29837 -314.64742 -184.70431 -139.90534 -619.33262 -389.29837 0 1140700 -389.30396 -389.30396 -5.5583302 -32.87344 -4.833925 21.032374 -389.30396 0 1140800 -389.30506 -389.30506 6.9345928 3.6741586 8.9155741 8.2140456 -389.30506 0 1140900 -389.30511 -389.30511 -1.3231214 -0.51220682 -2.5651669 -0.8919906 -389.30511 0 1141000 -389.30511 -389.30511 0.15079284 -0.14797651 0.21011759 0.39023745 -389.30511 0 1141100 -389.30511 -389.30511 -0.00024528249 8.9756332e-05 -0.0032641852 0.0024385814 -389.30511 0 1141200 -389.30511 -389.30511 -0.00012481228 -0.00022232334 -0.00014388998 -8.2235278e-06 -389.30511 0 1141300 -389.30511 -389.30511 -6.1758607e-05 -5.3469171e-05 -6.6558741e-05 -6.524791e-05 -389.30511 0 1141400 -389.30511 -389.30511 1.3752783e-08 1.7088032e-07 1.6585469e-08 -1.4620744e-07 -389.30511 0 1141484 -389.30511 -389.30511 5.0137244e-09 4.4124981e-09 5.8908353e-09 4.7378397e-09 -389.30511 0 Loop time of 0.913071 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 = -389.298374493 -389.305107693 -389.305107693 Force two-norm initial, final = 0.822146 1.31333e-11 Force max component initial, final = 0.747105 7.1016e-12 Final line search alpha, max atom move = 1 7.1016e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76021 | 0.76021 | 0.76021 | 0.0 | 83.26 Neigh | 0.049355 | 0.049355 | 0.049355 | 0.0 | 5.41 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 2.90 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.10 Other | | 0.07601 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 106 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 : 1141484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141484 -389.38153 -389.38153 -258.5746 -132.16745 -115.65735 -527.89898 -389.38153 0 1141500 -389.38482 -389.38482 -88.386996 -49.085264 -38.564353 -177.51137 -389.38482 0 1141600 -389.3858 -389.3858 -0.99466559 -10.185665 6.0071441 1.194524 -389.3858 0 1141700 -389.38582 -389.38582 2.7016674 3.4455798 5.1582287 -0.49880652 -389.38582 0 1141800 -389.38582 -389.38582 0.94644139 0.31014164 0.88937032 1.6398122 -389.38582 0 1141900 -389.38582 -389.38582 0.11784967 0.23959801 0.10725486 0.0066961209 -389.38582 0 1142000 -389.38582 -389.38582 0.016756797 0.036593395 -0.005631473 0.01930847 -389.38582 0 1142100 -389.38582 -389.38582 3.7691175e-06 3.5733004e-05 -6.8670821e-05 4.424517e-05 -389.38582 0 1142200 -389.38582 -389.38582 3.9786068e-07 -3.3218423e-06 2.2514532e-06 2.2639712e-06 -389.38582 0 1142280 -389.38582 -389.38582 -6.3740475e-09 -1.1057663e-08 2.3976776e-09 -1.0462157e-08 -389.38582 0 Loop time of 0.903322 on 1 procs for 796 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 = -389.381529306 -389.385819557 -389.385819557 Force two-norm initial, final = 0.690661 2.88787e-11 Force max component initial, final = 0.636415 1.33222e-11 Final line search alpha, max atom move = 1 1.33222e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76515 | 0.76515 | 0.76515 | 0.0 | 84.70 Neigh | 0.032948 | 0.032948 | 0.032948 | 0.0 | 3.65 Comm | 0.025666 | 0.025666 | 0.025666 | 0.0 | 2.84 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.10 Other | | 0.07846 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1142280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142280 -389.45057 -389.45057 -203.46361 -98.253491 -87.552474 -424.58487 -389.45057 0 1142300 -389.45258 -389.45258 -66.285907 -94.536844 -93.495116 -10.825762 -389.45258 0 1142400 -389.45298 -389.45298 -0.22899698 -1.5118888 -2.7653553 3.5902531 -389.45298 0 1142500 -389.45299 -389.45299 0.065822232 -0.081936362 -0.0052303658 0.28463342 -389.45299 0 1142600 -389.45299 -389.45299 0.01337451 0.01249061 0.017986629 0.0096462929 -389.45299 0 1142700 -389.45299 -389.45299 -2.8207515e-07 7.061061e-06 -8.5018514e-06 5.9456498e-07 -389.45299 0 1142800 -389.45299 -389.45299 8.76403e-08 1.7452825e-08 8.3262567e-08 1.6220551e-07 -389.45299 0 1142880 -389.45299 -389.45299 -2.9003549e-09 -6.5411023e-09 -4.4466099e-09 2.2866475e-09 -389.45299 0 Loop time of 0.690613 on 1 procs for 600 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 = -389.450570459 -389.452985906 -389.452985906 Force two-norm initial, final = 0.550082 1.01469e-11 Force max component initial, final = 0.511627 7.87829e-12 Final line search alpha, max atom move = 1 7.87829e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57975 | 0.57975 | 0.57975 | 0.0 | 83.95 Neigh | 0.03019 | 0.03019 | 0.03019 | 0.0 | 4.37 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 2.91 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.09 Other | | 0.05981 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1142880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142880 -389.50001 -389.50001 -149.82666 -78.410592 -58.540084 -312.5293 -389.50001 0 1142900 -389.50092 -389.50092 -27.378127 -38.929426 -12.615384 -30.589571 -389.50092 0 1143000 -389.50112 -389.50112 -3.0869599 -2.5643818 -5.3006064 -1.3958915 -389.50112 0 1143100 -389.50112 -389.50112 -2.4239465 -4.5082476 -1.0223799 -1.7412121 -389.50112 0 1143200 -389.50113 -389.50113 -2.2681948 -3.3611802 -2.5590656 -0.88433864 -389.50113 0 1143300 -389.50114 -389.50114 0.13448142 -0.1329889 0.26472274 0.27171041 -389.50114 0 1143400 -389.50114 -389.50114 -0.096813805 -0.10705618 -0.10732181 -0.076063422 -389.50114 0 1143500 -389.50114 -389.50114 0.0014927775 -0.0055175591 0.024009858 -0.014013967 -389.50114 0 1143600 -389.50114 -389.50114 -0.00029419202 -6.2523917e-05 -0.00058257376 -0.00023747837 -389.50114 0 1143700 -389.50114 -389.50114 -8.9462874e-08 -3.4931859e-07 8.8194391e-07 -8.0101395e-07 -389.50114 0 1143792 -389.50114 -389.50114 8.7764346e-09 8.6794832e-09 1.4507064e-08 3.1427569e-09 -389.50114 0 Loop time of 0.999304 on 1 procs for 912 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500014959 -389.501137954 -389.501137954 Force two-norm initial, final = 0.403363 2.16984e-11 Force max component initial, final = 0.376473 1.74704e-11 Final line search alpha, max atom move = 1 1.74704e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84849 | 0.84849 | 0.84849 | 0.0 | 84.91 Neigh | 0.036414 | 0.036414 | 0.036414 | 0.0 | 3.64 Comm | 0.02828 | 0.02828 | 0.02828 | 0.0 | 2.83 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.09 Other | | 0.085 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1143792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143792 -389.52713 -389.52713 -96.258905 -61.255539 -31.031826 -196.48935 -389.52713 0 1143800 -389.52733 -389.52733 -5.9211072 -31.560705 -31.074072 44.871455 -389.52733 0 1143900 -389.52748 -389.52748 -5.0122412 -5.4264328 -6.9197995 -2.6904914 -389.52748 0 1144000 -389.52748 -389.52748 -2.0086352 -1.8181516 -2.8428553 -1.3648988 -389.52748 0 1144100 -389.52749 -389.52749 -2.6748221 -1.4056526 -2.7674536 -3.8513601 -389.52749 0 1144200 -389.52749 -389.52749 -2.0314484 -2.3216005 -1.8256945 -1.9470501 -389.52749 0 1144300 -389.52749 -389.52749 -0.50696497 -0.31528968 -0.63476726 -0.57083797 -389.52749 0 1144400 -389.52749 -389.52749 -0.90617712 -1.0215487 -0.9554447 -0.74153799 -389.52749 0 1144500 -389.52749 -389.52749 -0.27754807 -1.4601664 -0.12861679 0.75613897 -389.52749 0 1144600 -389.52749 -389.52749 0.00086894822 0.0039741077 -0.0068666659 0.0054994028 -389.52749 0 1144700 -389.52749 -389.52749 0.0010030491 0.0010142091 0.00058862953 0.0014063088 -389.52749 0 1144800 -389.52749 -389.52749 5.7471239e-08 1.1741272e-07 1.6921212e-07 -1.1421113e-07 -389.52749 0 1144857 -389.52749 -389.52749 -4.2131301e-09 4.8058757e-08 -2.7244708e-08 -3.3453439e-08 -389.52749 0 Loop time of 1.17448 on 1 procs for 1065 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527132529 -389.527492296 -389.527492296 Force two-norm initial, final = 0.254535 9.63357e-11 Force max component initial, final = 0.236636 5.78683e-11 Final line search alpha, max atom move = 1 5.78683e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 86.36 Neigh | 0.025649 | 0.025649 | 0.025649 | 0.0 | 2.18 Comm | 0.032089 | 0.032089 | 0.032089 | 0.0 | 2.73 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.09 Other | | 0.1011 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1144857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144857 -389.53181 -389.53181 -40.156481 -35.489993 -6.4236328 -78.555818 -389.53181 0 1144900 -389.53184 -389.53184 3.0617853 -1.269186 1.790275 8.6642667 -389.53184 0 1145000 -389.53185 -389.53185 0.140053 0.1640115 0.14485142 0.1112961 -389.53185 0 1145100 -389.53185 -389.53185 0.2587062 0.16546416 0.42293568 0.18771877 -389.53185 0 1145200 -389.53185 -389.53185 0.26342771 0.098786879 0.51749266 0.17400358 -389.53185 0 1145300 -389.53185 -389.53185 0.0055680047 0.0096530364 -0.0047856136 0.011836591 -389.53185 0 1145400 -389.53185 -389.53185 2.7426175e-05 0.00016789575 -5.5168357e-07 -8.5065544e-05 -389.53185 0 1145500 -389.53185 -389.53185 2.1881837e-05 1.5136587e-05 3.455707e-05 1.5951855e-05 -389.53185 0 1145600 -389.53185 -389.53185 -7.1049954e-07 -7.4865688e-07 -7.2998527e-07 -6.5285646e-07 -389.53185 0 1145694 -389.53185 -389.53185 1.6245979e-08 1.8581488e-08 2.2909593e-08 7.2468555e-09 -389.53185 0 Loop time of 0.922032 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 = -389.531810198 -389.531845636 -389.531845636 Force two-norm initial, final = 0.104512 3.70831e-11 Force max component initial, final = 0.0945931 2.75841e-11 Final line search alpha, max atom move = 1 2.75841e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80739 | 0.80739 | 0.80739 | 0.0 | 87.57 Neigh | 0.0072966 | 0.0072966 | 0.0072966 | 0.0 | 0.79 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 2.70 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.10 Other | | 0.0814 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1145694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145694 -389.51616 -389.51616 15.899039 -1.0769211 13.459929 35.314108 -389.51616 0 1145700 -389.51621 -389.51621 -1.0321119 -6.2346738 3.2255707 -0.087232802 -389.51621 0 1145800 -389.51622 -389.51622 -0.19005356 -0.17660246 -0.26997895 -0.12357926 -389.51622 0 1145900 -389.51622 -389.51622 -0.00012580462 0.020065849 -0.0064529742 -0.013990289 -389.51622 0 1146000 -389.51622 -389.51622 0.0011320529 0.0007423666 0.0011436335 0.0015101585 -389.51622 0 1146045 -389.51622 -389.51622 2.1951179e-05 2.1523216e-05 3.0909288e-05 1.3421033e-05 -389.51622 0 Loop time of 0.387417 on 1 procs for 351 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516157594 -389.51622183 -389.51622183 Force two-norm initial, final = 0.0536893 5.4191e-08 Force max component initial, final = 0.0425212 3.72182e-08 Final line search alpha, max atom move = 1 3.72182e-08 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33526 | 0.33526 | 0.33526 | 0.0 | 86.54 Neigh | 0.0072362 | 0.0072362 | 0.0072362 | 0.0 | 1.87 Comm | 0.010597 | 0.010597 | 0.010597 | 0.0 | 2.74 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.10 Other | | 0.03379 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1146045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146045 -389.48411 -389.48411 66.984306 35.438765 27.006691 138.50746 -389.48411 0 1146100 -389.48444 -389.48444 -1.1003993 -3.2039998 0.80702582 -0.90422392 -389.48444 0 1146200 -389.48445 -389.48445 0.76666931 1.4541971 -0.43694077 1.2827516 -389.48445 0 1146300 -389.48445 -389.48445 1.2444104 0.95151026 2.5969468 0.184774 -389.48445 0 1146400 -389.48445 -389.48445 0.027398201 -0.15039678 0.15574416 0.07684722 -389.48445 0 1146500 -389.48445 -389.48445 -0.043795764 0.07525726 -0.19496557 -0.011678983 -389.48445 0 1146600 -389.48445 -389.48445 -0.0038639818 0.00038791356 -0.0076908391 -0.0042890198 -389.48445 0 1146624 -389.48445 -389.48445 -0.00070004823 -0.0010376735 0.00026854035 -0.0013310116 -389.48445 0 Loop time of 0.651628 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484108691 -389.484450519 -389.484450519 Force two-norm initial, final = 0.1838 4.82563e-06 Force max component initial, final = 0.166779 1.6026e-06 Final line search alpha, max atom move = 1 1.6026e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54755 | 0.54755 | 0.54755 | 0.0 | 84.03 Neigh | 0.029473 | 0.029473 | 0.029473 | 0.0 | 4.52 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 2.86 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.10 Other | | 0.05521 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1146624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146624 -389.44083 -389.44083 109.89132 69.6011 34.300066 225.77279 -389.44083 0 1146700 -389.44157 -389.44157 -4.5743127 -2.6417589 -3.0248303 -8.056349 -389.44157 0 1146800 -389.44158 -389.44158 -1.6996304 -1.6153817 -1.0621078 -2.4214018 -389.44158 0 1146900 -389.44158 -389.44158 -1.7561787 -1.9653123 -3.0488712 -0.25435247 -389.44158 0 1147000 -389.44158 -389.44158 -0.064474876 0.10465138 -0.38237059 0.084294588 -389.44158 0 1147100 -389.44158 -389.44158 -0.01220088 -0.097906521 -0.011375315 0.072679195 -389.44158 0 1147200 -389.44158 -389.44158 0.005769311 -0.021535268 0.013924705 0.024918496 -389.44158 0 1147300 -389.44158 -389.44158 -5.258756e-06 2.9928274e-05 3.3875299e-05 -7.9579841e-05 -389.44158 0 1147400 -389.44158 -389.44158 8.4057425e-10 -3.5826038e-07 4.2123734e-07 -6.0455235e-08 -389.44158 0 1147500 -389.44158 -389.44158 5.8837275e-09 2.9639857e-09 6.7129778e-09 7.9742191e-09 -389.44158 0 1147579 -389.44158 -389.44158 7.5054759e-09 3.5547721e-10 5.9181741e-09 1.6242776e-08 -389.44158 0 Loop time of 1.03391 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440833418 -389.441583382 -389.441583382 Force two-norm initial, final = 0.297388 2.16882e-11 Force max component initial, final = 0.271885 1.95585e-11 Final line search alpha, max atom move = 1 1.95585e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89147 | 0.89147 | 0.89147 | 0.0 | 86.22 Neigh | 0.022962 | 0.022962 | 0.022962 | 0.0 | 2.22 Comm | 0.028658 | 0.028658 | 0.028658 | 0.0 | 2.77 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.10 Other | | 0.08952 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1147579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147579 -389.39205 -389.39205 142.8823 98.672385 36.714324 293.26019 -389.39205 0 1147600 -389.393 -389.393 -21.797799 3.692593 -33.102237 -35.983753 -389.393 0 1147700 -389.39321 -389.39321 13.385715 17.041544 9.6371187 13.478483 -389.39321 0 1147800 -389.39322 -389.39322 3.0138184 3.659396 2.2676202 3.1144389 -389.39322 0 1147900 -389.39322 -389.39322 0.15766452 0.18773775 0.13394781 0.15130799 -389.39322 0 1148000 -389.39322 -389.39322 5.7671027e-06 2.4912367e-06 9.909671e-06 4.9004003e-06 -389.39322 0 1148100 -389.39322 -389.39322 1.0835745e-08 1.2665953e-08 1.6045433e-08 3.795849e-09 -389.39322 0 1148200 -389.39322 -389.39322 -4.9756483e-09 -1.3838958e-09 -1.1451196e-08 -2.091853e-09 -389.39322 0 1148253 -389.39322 -389.39322 4.8341024e-09 -1.4974005e-09 2.0015888e-08 -4.0161804e-09 -389.39322 0 Loop time of 0.755891 on 1 procs for 674 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 = -389.392051531 -389.393218362 -389.393218362 Force two-norm initial, final = 0.385683 2.51768e-11 Force max component initial, final = 0.353217 2.41172e-11 Final line search alpha, max atom move = 1 2.41172e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63838 | 0.63838 | 0.63838 | 0.0 | 84.45 Neigh | 0.030653 | 0.030653 | 0.030653 | 0.0 | 4.06 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 2.85 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.06449 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1148253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148253 -389.34335 -389.34335 165.48091 120.57688 36.246459 339.61938 -389.34335 0 1148300 -389.34472 -389.34472 9.0487032 -1.3899214 15.71824 12.817791 -389.34472 0 1148400 -389.34483 -389.34483 0.019179817 1.6808949 -0.81158245 -0.81177297 -389.34483 0 1148500 -389.34483 -389.34483 0.61505358 0.057991232 0.38076554 1.406404 -389.34483 0 1148600 -389.34483 -389.34483 0.10105393 0.086860723 0.035733351 0.18056771 -389.34483 0 1148700 -389.34483 -389.34483 0.013677524 0.0044252233 0.020396794 0.016210556 -389.34483 0 1148800 -389.34483 -389.34483 0.012669525 0.086460447 -0.018482265 -0.029969606 -389.34483 0 1148900 -389.34483 -389.34483 0.0015570026 0.0011556887 0.005345352 -0.0018300329 -389.34483 0 1149000 -389.34483 -389.34483 0.00067443592 -4.7172414e-05 0.00047144851 0.0015990317 -389.34483 0 1149100 -389.34483 -389.34483 1.1806049e-05 1.1890379e-05 1.1093964e-05 1.2433803e-05 -389.34483 0 1149200 -389.34483 -389.34483 2.5563635e-09 6.3012318e-09 -3.6976457e-10 1.7376234e-09 -389.34483 0 1149236 -389.34483 -389.34483 3.3345612e-09 2.1561426e-09 4.4675228e-09 3.3800183e-09 -389.34483 0 Loop time of 1.11198 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343345949 -389.344829341 -389.344829341 Force two-norm initial, final = 0.446326 1.93341e-11 Force max component initial, final = 0.40915 5.38473e-12 Final line search alpha, max atom move = 1 5.38473e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94363 | 0.94363 | 0.94363 | 0.0 | 84.86 Neigh | 0.037553 | 0.037553 | 0.037553 | 0.0 | 3.38 Comm | 0.031652 | 0.031652 | 0.031652 | 0.0 | 2.85 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.10 Other | | 0.09785 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1149236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149236 -389.29952 -389.29952 176.0105 132.03464 34.132701 361.86415 -389.29952 0 1149300 -389.30104 -389.30104 -21.983331 -37.576488 -18.92227 -9.4512349 -389.30104 0 1149400 -389.30112 -389.30112 1.2200589 1.9412148 1.4427757 0.27618638 -389.30112 0 1149500 -389.30112 -389.30112 1.0533728 1.014569 0.21237841 1.9331709 -389.30112 0 1149600 -389.30112 -389.30112 -0.050974572 -0.014638377 -0.1303184 -0.0079669344 -389.30112 0 1149700 -389.30112 -389.30112 0.11919202 0.243583 -0.13350545 0.2474985 -389.30112 0 1149748 -389.30112 -389.30112 0.040975275 -0.01172305 0.097902366 0.03674651 -389.30112 0 Loop time of 0.616727 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299524425 -389.301122033 -389.301122033 Force two-norm initial, final = 0.474714 0.000163399 Force max component initial, final = 0.436073 0.000118043 Final line search alpha, max atom move = 1 0.000118043 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50497 | 0.50497 | 0.50497 | 0.0 | 81.88 Neigh | 0.040648 | 0.040648 | 0.040648 | 0.0 | 6.59 Comm | 0.018246 | 0.018246 | 0.018246 | 0.0 | 2.96 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05217 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1149748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149748 -389.26405 -389.26405 172.6746 129.27477 31.378537 357.37048 -389.26405 0 1149800 -389.26538 -389.26538 -4.2716531 -2.8112003 0.39757061 -10.40133 -389.26538 0 1149900 -389.26547 -389.26547 2.3936083 3.0929707 3.8558519 0.2320022 -389.26547 0 1150000 -389.26548 -389.26548 2.9054602 3.2867196 0.18976431 5.2398966 -389.26548 0 1150100 -389.26549 -389.26549 0.38787718 5.7313096 2.149636 -6.717314 -389.26549 0 1150200 -389.2655 -389.2655 0.93908277 0.10660925 1.5967201 1.1139189 -389.2655 0 1150300 -389.2655 -389.2655 1.0825088 0.87342033 0.06736278 2.3067432 -389.2655 0 1150400 -389.2655 -389.2655 0.53810757 0.44695339 0.33498131 0.83238801 -389.2655 0 1150500 -389.2655 -389.2655 -0.0093643593 -0.015651224 -0.024902584 0.01246073 -389.2655 0 1150600 -389.2655 -389.2655 -0.019520582 -0.0071911028 -0.060830918 0.0094602744 -389.2655 0 1150700 -389.2655 -389.2655 -0.0032395407 0.0038207808 -0.02070791 0.0071685071 -389.2655 0 1150800 -389.2655 -389.2655 -0.0019144672 -0.0028165127 -0.002697058 -0.000229831 -389.2655 0 1150900 -389.2655 -389.2655 -1.3549548e-05 -1.5592139e-05 -1.0875494e-05 -1.4181011e-05 -389.2655 0 1151000 -389.2655 -389.2655 2.6109225e-09 -1.3688836e-08 3.0002334e-08 -8.480731e-09 -389.2655 0 1151063 -389.2655 -389.2655 5.6453974e-09 6.1373521e-09 6.3864196e-09 4.4124204e-09 -389.2655 0 Loop time of 1.45539 on 1 procs for 1315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264052704 -389.265503179 -389.265503179 Force two-norm initial, final = 0.46648 1.35602e-11 Force max component initial, final = 0.430793 7.70276e-12 Final line search alpha, max atom move = 1 7.70276e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 85.13 Neigh | 0.048998 | 0.048998 | 0.048998 | 0.0 | 3.37 Comm | 0.040909 | 0.040909 | 0.040909 | 0.0 | 2.81 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.02 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.10 Other | | 0.1248 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1151063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151063 -389.23876 -389.23876 154.09618 109.06004 28.048263 325.18025 -389.23876 0 1151100 -389.23972 -389.23972 -2.60463 -10.177365 7.1775385 -4.8140637 -389.23972 0 1151200 -389.23983 -389.23983 1.5913241 1.8725113 1.548843 1.352618 -389.23983 0 1151300 -389.23984 -389.23984 0.26205169 0.040610629 0.2334319 0.51211254 -389.23984 0 1151400 -389.23984 -389.23984 -0.011941568 0.021195255 0.023219704 -0.080239663 -389.23984 0 1151500 -389.23984 -389.23984 -0.0041903148 0.016581712 -0.007086429 -0.022066228 -389.23984 0 1151600 -389.23984 -389.23984 8.8075991e-05 -0.00078220522 0.00080741973 0.00023901346 -389.23984 0 1151700 -389.23984 -389.23984 -9.936026e-06 -1.6342656e-05 -5.8727554e-06 -7.5926664e-06 -389.23984 0 1151786 -389.23984 -389.23984 -1.5028366e-07 -3.5230509e-08 5.8421343e-09 -4.2146259e-07 -389.23984 0 Loop time of 0.816078 on 1 procs for 723 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 = -389.238763596 -389.239835639 -389.239835639 Force two-norm initial, final = 0.419536 5.17654e-10 Force max component initial, final = 0.392115 5.08153e-10 Final line search alpha, max atom move = 1 5.08153e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69321 | 0.69321 | 0.69321 | 0.0 | 84.94 Neigh | 0.028462 | 0.028462 | 0.028462 | 0.0 | 3.49 Comm | 0.023209 | 0.023209 | 0.023209 | 0.0 | 2.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.07026 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1151786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151786 -389.22401 -389.22401 123.16284 72.883122 25.249437 271.35597 -389.22401 0 1151800 -389.22441 -389.22441 -3.0738074 -5.6380712 -7.6167336 4.0333827 -389.22441 0 1151900 -389.22463 -389.22463 2.8581133 1.9815366 4.0610019 2.5318015 -389.22463 0 1152000 -389.22463 -389.22463 0.50469071 0.28391384 -0.32820939 1.5583677 -389.22463 0 1152100 -389.22463 -389.22463 0.93291213 0.46578502 0.98423498 1.3487164 -389.22463 0 1152200 -389.22463 -389.22463 0.035218328 0.46772603 -0.10722938 -0.25484167 -389.22463 0 1152300 -389.22463 -389.22463 -5.0548459e-05 -3.4438971e-05 0.00018275128 -0.00029995768 -389.22463 0 1152400 -389.22463 -389.22463 -5.8605257e-06 1.8166045e-06 -7.9256339e-06 -1.1472548e-05 -389.22463 0 1152412 -389.22463 -389.22463 8.498847e-07 1.9998347e-05 -3.7517732e-06 -1.3696919e-05 -389.22463 0 Loop time of 0.689881 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224011734 -389.224629402 -389.224629402 Force two-norm initial, final = 0.342679 2.97013e-08 Force max component initial, final = 0.327306 2.41264e-08 Final line search alpha, max atom move = 1 2.41264e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58562 | 0.58562 | 0.58562 | 0.0 | 84.89 Neigh | 0.024601 | 0.024601 | 0.024601 | 0.0 | 3.57 Comm | 0.019723 | 0.019723 | 0.019723 | 0.0 | 2.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.05914 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1152412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152412 -389.21934 -389.21934 85.692689 27.960911 24.565504 204.55165 -389.21934 0 1152500 -389.2196 -389.2196 -0.59163338 2.5530126 -3.4863715 -0.84154123 -389.2196 0 1152600 -389.2196 -389.2196 -0.57930012 -0.67306997 -1.1591445 0.09431413 -389.2196 0 1152700 -389.2196 -389.2196 -0.57287365 -0.30197333 -0.073969284 -1.3426783 -389.2196 0 1152800 -389.2196 -389.2196 -0.053019226 -0.084958089 -0.027422127 -0.046677463 -389.2196 0 1152900 -389.2196 -389.2196 -0.012163498 -0.027535972 -0.021811706 0.012857184 -389.2196 0 1153000 -389.2196 -389.2196 -0.0042068928 -0.0076580163 -0.011988237 0.0070255745 -389.2196 0 1153100 -389.2196 -389.2196 -0.0039096043 -0.006924372 -0.0052631466 0.00045870575 -389.2196 0 1153200 -389.2196 -389.2196 3.6283577e-05 -2.0793781e-05 0.00012195891 7.6856035e-06 -389.2196 0 1153300 -389.2196 -389.2196 8.9740463e-09 1.2200236e-08 -9.2862338e-09 2.4008137e-08 -389.2196 0 1153338 -389.2196 -389.2196 -9.5856903e-09 -3.0553823e-08 -1.7253244e-08 1.9049997e-08 -389.2196 0 Loop time of 1.01115 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 = -389.219339738 -389.219601978 -389.219601978 Force two-norm initial, final = 0.251887 4.92627e-11 Force max component initial, final = 0.246784 3.68684e-11 Final line search alpha, max atom move = 1 3.68684e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87314 | 0.87314 | 0.87314 | 0.0 | 86.35 Neigh | 0.019452 | 0.019452 | 0.019452 | 0.0 | 1.92 Comm | 0.028148 | 0.028148 | 0.028148 | 0.0 | 2.78 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.09 Other | | 0.08924 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1153338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153338 -389.22404 -389.22404 45.887564 -19.286011 25.645422 131.30328 -389.22404 0 1153400 -389.22414 -389.22414 -4.4606479 -7.3649063 -5.6561065 -0.36093101 -389.22414 0 1153500 -389.22415 -389.22415 -0.58198669 -0.0032441553 -0.40363507 -1.3390808 -389.22415 0 1153600 -389.22415 -389.22415 -0.28327228 -0.33505743 -0.26490145 -0.24985795 -389.22415 0 1153700 -389.22415 -389.22415 -0.0084806815 0.072288534 -0.0047013923 -0.093029187 -389.22415 0 1153718 -389.22415 -389.22415 -0.022990779 -0.072694361 0.02784037 -0.024118346 -389.22415 0 Loop time of 0.437223 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224040825 -389.224145898 -389.224145898 Force two-norm initial, final = 0.16528 0.000107215 Force max component initial, final = 0.158437 8.77293e-05 Final line search alpha, max atom move = 1 8.77293e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36192 | 0.36192 | 0.36192 | 0.0 | 82.78 Neigh | 0.024829 | 0.024829 | 0.024829 | 0.0 | 5.68 Comm | 0.012997 | 0.012997 | 0.012997 | 0.0 | 2.97 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.09 Other | | 0.03701 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1153718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153718 -389.23731 -389.23731 8.162138 -61.864958 28.200639 58.150733 -389.23731 0 1153800 -389.23746 -389.23746 -0.18063721 -0.26022077 0.10022194 -0.38191281 -389.23746 0 1153900 -389.23746 -389.23746 -0.012212776 -0.010168328 -0.011641287 -0.014828712 -389.23746 0 1154000 -389.23746 -389.23746 -0.0053008783 -0.0094601035 -0.0057204921 -0.00072203918 -389.23746 0 1154100 -389.23746 -389.23746 5.827012e-08 9.3760828e-07 -8.5157542e-07 8.8777503e-08 -389.23746 0 1154193 -389.23746 -389.23746 -1.1855381e-07 -1.0274763e-07 -1.7621745e-07 -7.6696356e-08 -389.23746 0 Loop time of 0.532325 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237311736 -389.237462644 -389.237462644 Force two-norm initial, final = 0.116705 2.63794e-10 Force max component initial, final = 0.0746545 2.12635e-10 Final line search alpha, max atom move = 1 2.12635e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45981 | 0.45981 | 0.45981 | 0.0 | 86.38 Neigh | 0.0092058 | 0.0092058 | 0.0092058 | 0.0 | 1.73 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 2.77 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.10 Other | | 0.04791 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1154193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154193 -389.25811 -389.25811 -24.645971 -95.244536 30.801427 -9.4948035 -389.25811 0 1154200 -389.25838 -389.25838 -3.3881054 3.1415096 2.7421708 -16.047996 -389.25838 0 1154300 -389.25843 -389.25843 -0.68678453 -1.3886468 -0.32688744 -0.34481938 -389.25843 0 1154400 -389.25843 -389.25843 -0.34412583 -0.63925377 -0.46740071 0.074276998 -389.25843 0 1154500 -389.25843 -389.25843 -0.16978048 -0.44175656 0.043400312 -0.11098518 -389.25843 0 1154600 -389.25843 -389.25843 -0.0055342332 -0.005317405 -0.0061235356 -0.0051617589 -389.25843 0 1154700 -389.25843 -389.25843 4.737752e-05 0.00011280301 3.4768936e-05 -5.4393826e-06 -389.25843 0 1154800 -389.25843 -389.25843 -4.6262919e-07 -9.3002849e-07 -1.6476127e-06 1.1897536e-06 -389.25843 0 1154832 -389.25843 -389.25843 4.6306838e-07 3.9160907e-07 5.1557051e-07 4.8202557e-07 -389.25843 0 Loop time of 0.672661 on 1 procs for 639 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 = -389.258111696 -389.25843416 -389.25843416 Force two-norm initial, final = 0.135634 9.81351e-10 Force max component initial, final = 0.114934 6.22044e-10 Final line search alpha, max atom move = 1 6.22044e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58403 | 0.58403 | 0.58403 | 0.0 | 86.82 Neigh | 0.0080891 | 0.0080891 | 0.0080891 | 0.0 | 1.20 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 2.83 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.11 Other | | 0.06064 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1154832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154832 -389.28487 -389.28487 -50.871867 -117.37473 32.364021 -67.604895 -389.28487 0 1154900 -389.28538 -389.28538 -2.4574225 -3.9955703 0.15013293 -3.5268303 -389.28538 0 1155000 -389.28538 -389.28538 -0.27526041 -0.061925361 -0.51595147 -0.24790439 -389.28538 0 1155100 -389.28538 -389.28538 -0.28141433 -0.055986133 0.050207878 -0.83846475 -389.28538 0 1155200 -389.28538 -389.28538 0.0013577985 0.0061941848 0.0086809429 -0.010801732 -389.28538 0 1155300 -389.28538 -389.28538 0.00040420805 0.00038909993 0.00053143035 0.00029209386 -389.28538 0 1155400 -389.28538 -389.28538 2.7671788e-05 1.5596249e-05 -1.1654365e-05 7.9073482e-05 -389.28538 0 1155500 -389.28538 -389.28538 1.4528995e-08 1.7607577e-08 1.881912e-08 7.1602898e-09 -389.28538 0 1155584 -389.28538 -389.28538 -1.2806514e-08 -2.9200086e-08 -8.901008e-09 -3.1844747e-10 -389.28538 0 Loop time of 0.800525 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 = -389.284873186 -389.285383446 -389.285383446 Force two-norm initial, final = 0.18266 3.80548e-11 Force max component initial, final = 0.141629 3.52359e-11 Final line search alpha, max atom move = 1 3.52359e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70095 | 0.70095 | 0.70095 | 0.0 | 87.56 Neigh | 0.0047569 | 0.0047569 | 0.0047569 | 0.0 | 0.59 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 2.73 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.07196 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1155584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155584 -389.31523 -389.31523 -68.49884 -126.31638 32.51547 -111.69561 -389.31523 0 1155600 -389.31578 -389.31578 -2.0662904 -0.72525149 -0.69711021 -4.7765095 -389.31578 0 1155700 -389.31585 -389.31585 0.080561907 0.15046344 -0.47728188 0.56850416 -389.31585 0 1155800 -389.31585 -389.31585 0.27201808 0.20734905 0.3694008 0.2393044 -389.31585 0 1155900 -389.31585 -389.31585 0.33933849 0.48697888 0.13828211 0.39275447 -389.31585 0 1156000 -389.31585 -389.31585 -0.0010612594 -0.0026690666 9.0059752e-05 -0.0006047712 -389.31585 0 1156100 -389.31585 -389.31585 -0.0024486131 -0.0030128366 -0.0036871094 -0.00064589332 -389.31585 0 1156183 -389.31585 -389.31585 3.959777e-05 -0.0005212638 0.00069021704 -5.0159927e-05 -389.31585 0 Loop time of 0.639836 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 = -389.315230839 -389.315848235 -389.315848235 Force two-norm initial, final = 0.220517 1.05997e-06 Force max component initial, final = 0.152401 8.32508e-07 Final line search alpha, max atom move = 1 8.32508e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54743 | 0.54743 | 0.54743 | 0.0 | 85.56 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 2.78 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 2.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.0556 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1156183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156183 -389.34596 -389.34596 -75.040447 -120.16587 31.648603 -136.60408 -389.34596 0 1156200 -389.34647 -389.34647 8.3679036 10.628104 6.2855839 8.1900235 -389.34647 0 1156300 -389.34655 -389.34655 1.2986978 0.65820849 1.9485229 1.2893621 -389.34655 0 1156400 -389.34655 -389.34655 0.017426736 0.15046747 -0.24791671 0.14972944 -389.34655 0 1156500 -389.34655 -389.34655 0.00027245055 -0.0033800794 0.0045526173 -0.00035518616 -389.34655 0 1156600 -389.34655 -389.34655 -2.841625e-06 -1.2819829e-05 -1.0492567e-05 1.4787521e-05 -389.34655 0 1156629 -389.34655 -389.34655 -7.9669003e-09 -5.5817712e-08 -4.2019699e-08 7.393671e-08 -389.34655 0 Loop time of 0.476758 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345957063 -389.346546561 -389.346546561 Force two-norm initial, final = 0.23392 2.72918e-10 Force max component initial, final = 0.16479 8.91927e-11 Final line search alpha, max atom move = 1 8.91927e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40737 | 0.40737 | 0.40737 | 0.0 | 85.44 Neigh | 0.013957 | 0.013957 | 0.013957 | 0.0 | 2.93 Comm | 0.013555 | 0.013555 | 0.013555 | 0.0 | 2.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04131 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1156629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156629 -389.37312 -389.37312 -70.792973 -101.5848 30.585124 -141.37924 -389.37312 0 1156700 -389.37355 -389.37355 0.1814873 5.8359225 -1.3822465 -3.9092141 -389.37355 0 1156800 -389.37356 -389.37356 1.2785652 0.9594908 1.0633902 1.8128145 -389.37356 0 1156900 -389.37356 -389.37356 0.64959415 -0.068123793 1.3247106 0.69219566 -389.37356 0 1157000 -389.37356 -389.37356 0.031086124 -0.12628722 0.72195693 -0.50241134 -389.37356 0 1157100 -389.37356 -389.37356 0.00096615589 0.0012390741 0.00086215966 0.00079723394 -389.37356 0 1157200 -389.37356 -389.37356 0.00090863404 0.00092695208 0.0007996567 0.00099929334 -389.37356 0 1157300 -389.37356 -389.37356 2.924067e-06 4.9037988e-06 1.6344603e-05 -1.24762e-05 -389.37356 0 1157400 -389.37356 -389.37356 -2.0405585e-08 -1.20044e-08 -4.1629735e-08 -7.5826201e-09 -389.37356 0 1157418 -389.37356 -389.37356 -8.2281954e-08 -8.614197e-08 -5.4342092e-08 -1.063618e-07 -389.37356 0 Loop time of 0.848327 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373117602 -389.37355863 -389.37355863 Force two-norm initial, final = 0.221232 1.7832e-10 Force max component initial, final = 0.170525 1.28292e-10 Final line search alpha, max atom move = 1 1.28292e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 85.66 Neigh | 0.021972 | 0.021972 | 0.021972 | 0.0 | 2.59 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 2.82 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Other | | 0.07476 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 43 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 : 1157418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157418 -389.39245 -389.39245 -56.558069 -75.054197 31.417166 -126.03717 -389.39245 0 1157500 -389.39268 -389.39268 -0.4280763 -1.4208705 0.65719575 -0.5205542 -389.39268 0 1157600 -389.39268 -389.39268 0.0051383106 0.025033718 -0.0071439764 -0.0024748101 -389.39268 0 1157700 -389.39268 -389.39268 0.00030595127 0.014132296 -0.0049134866 -0.0083009558 -389.39268 0 1157755 -389.39268 -389.39268 -6.0197368e-06 8.8502616e-07 9.6347649e-05 -0.00011529189 -389.39268 0 Loop time of 0.367943 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392447945 -389.392683224 -389.392683224 Force two-norm initial, final = 0.185142 5.3423e-07 Force max component initial, final = 0.152 1.39048e-07 Final line search alpha, max atom move = 1 1.39048e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31158 | 0.31158 | 0.31158 | 0.0 | 84.68 Neigh | 0.013311 | 0.013311 | 0.013311 | 0.0 | 3.62 Comm | 0.010703 | 0.010703 | 0.010703 | 0.0 | 2.91 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.09 Other | | 0.03196 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1157755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157755 -389.39985 -389.39985 -33.204001 -45.926471 37.370436 -91.055968 -389.39985 0 1157800 -389.39991 -389.39991 -7.45419 4.8275759 -13.183707 -14.006439 -389.39991 0 1157900 -389.39991 -389.39991 -0.081269338 -0.037787776 -0.53465863 0.32863839 -389.39991 0 1158000 -389.39991 -389.39991 -0.11366826 -0.088252813 -0.11404645 -0.13870553 -389.39991 0 1158039 -389.39991 -389.39991 -0.00094615713 -0.00043103632 -0.0013819394 -0.0010254957 -389.39991 0 Loop time of 0.321401 on 1 procs for 284 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 = -389.399849387 -389.399914413 -389.399914413 Force two-norm initial, final = 0.131745 4.29143e-06 Force max component initial, final = 0.109802 1.6662e-06 Final line search alpha, max atom move = 1 1.6662e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27206 | 0.27206 | 0.27206 | 0.0 | 84.65 Neigh | 0.011027 | 0.011027 | 0.011027 | 0.0 | 3.43 Comm | 0.009299 | 0.009299 | 0.009299 | 0.0 | 2.89 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.10 Other | | 0.02861 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1158039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158039 -389.39198 -389.39198 -4.0955104 -21.903065 48.375876 -38.759343 -389.39198 0 1158100 -389.39202 -389.39202 0.62334007 0.47049687 0.38180866 1.0177147 -389.39202 0 1158200 -389.39202 -389.39202 -0.059250022 -0.051550246 0.0081834275 -0.13438325 -389.39202 0 1158300 -389.39202 -389.39202 -0.0099254143 -0.010518847 -0.0063343829 -0.012923013 -389.39202 0 1158400 -389.39202 -389.39202 0.00057391018 0.00069787789 0.00073745522 0.00028639743 -389.39202 0 1158500 -389.39202 -389.39202 5.0138161e-09 -2.970368e-07 2.424057e-07 6.9672556e-08 -389.39202 0 1158600 -389.39202 -389.39202 1.6688291e-08 1.025016e-08 2.7716126e-08 1.2098588e-08 -389.39202 0 1158653 -389.39202 -389.39202 -7.3549284e-09 -1.1661e-08 9.8858905e-10 -1.1392374e-08 -389.39202 0 Loop time of 0.640193 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391977049 -389.392016079 -389.392016079 Force two-norm initial, final = 0.0823794 3.20105e-11 Force max component initial, final = 0.0583317 1.40613e-11 Final line search alpha, max atom move = 1 1.40613e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55989 | 0.55989 | 0.55989 | 0.0 | 87.46 Neigh | 0.0045896 | 0.0045896 | 0.0045896 | 0.0 | 0.72 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 2.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.05738 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158653 -389.36688 -389.36688 29.994159 -3.328889 63.736486 29.57488 -389.36688 0 1158700 -389.36714 -389.36714 -1.0492045 -0.90028778 -0.99025189 -1.257074 -389.36714 0 1158800 -389.36714 -389.36714 -0.13354362 0.095941138 -0.25224416 -0.24432783 -389.36714 0 1158900 -389.36714 -389.36714 -0.71513565 -0.87349313 -0.32887253 -0.94304129 -389.36714 0 1159000 -389.36714 -389.36714 -0.19137446 -0.33290528 -0.13704848 -0.10416963 -389.36714 0 1159100 -389.36714 -389.36714 0.066395775 0.090327673 0.063164514 0.045695139 -389.36714 0 1159200 -389.36714 -389.36714 1.4291827e-05 -9.3342262e-05 0.00012636647 9.8512746e-06 -389.36714 0 1159300 -389.36714 -389.36714 2.1544491e-06 4.7780197e-06 -4.4403147e-06 6.1256422e-06 -389.36714 0 1159400 -389.36714 -389.36714 -1.5997436e-09 -1.7487894e-08 -2.6384198e-09 1.5327083e-08 -389.36714 0 1159500 -389.36714 -389.36714 5.4532683e-09 6.1148162e-09 5.6261728e-09 4.6188158e-09 -389.36714 0 1159521 -389.36714 -389.36714 -2.2210256e-09 -4.217096e-09 1.1712876e-09 -3.6172683e-09 -389.36714 0 Loop time of 0.899816 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366877466 -389.36714491 -389.36714491 Force two-norm initial, final = 0.102448 8.44782e-12 Force max component initial, final = 0.0768533 5.0856e-12 Final line search alpha, max atom move = 1 5.0856e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78903 | 0.78903 | 0.78903 | 0.0 | 87.69 Neigh | 0.003442 | 0.003442 | 0.003442 | 0.0 | 0.38 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 2.77 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.10 Other | | 0.08133 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1159521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159521 -389.32454 -389.32454 71.886907 18.372572 82.053496 115.23465 -389.32454 0 1159600 -389.3254 -389.3254 5.0464414 0.6484269 13.255973 1.2349242 -389.3254 0 1159700 -389.32541 -389.32541 0.72596786 -0.52486242 0.72632203 1.976444 -389.32541 0 1159800 -389.32541 -389.32541 0.52683237 -0.1369281 1.7205041 -0.003078898 -389.32541 0 1159900 -389.32541 -389.32541 -0.061628015 0.31799007 0.0096929754 -0.51256709 -389.32541 0 1160000 -389.32541 -389.32541 -0.033771238 -0.033124208 -0.033658584 -0.034530922 -389.32541 0 1160100 -389.32541 -389.32541 0.00029451272 -0.00018416176 -0.00083340201 0.0019011019 -389.32541 0 1160200 -389.32541 -389.32541 0.0018331773 0.0015888755 0.0020209938 0.0018896627 -389.32541 0 1160300 -389.32541 -389.32541 -3.7316334e-06 -9.7747354e-06 -2.798428e-06 1.3782632e-06 -389.32541 0 1160400 -389.32541 -389.32541 -4.9678022e-10 1.4956496e-10 6.455771e-10 -2.2854827e-09 -389.32541 0 1160459 -389.32541 -389.32541 6.7731809e-09 1.0937284e-08 1.1777191e-08 -2.394932e-09 -389.32541 0 Loop time of 0.991677 on 1 procs for 938 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 = -389.324537115 -389.325410729 -389.325410729 Force two-norm initial, final = 0.196852 2.11357e-11 Force max component initial, final = 0.138958 1.42024e-11 Final line search alpha, max atom move = 1 1.42024e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85198 | 0.85198 | 0.85198 | 0.0 | 85.91 Neigh | 0.023589 | 0.023589 | 0.023589 | 0.0 | 2.38 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 2.82 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.10 Other | | 0.08701 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160459 -389.26728 -389.26728 123.52584 54.520127 101.19315 214.86425 -389.26728 0 1160500 -389.26918 -389.26918 -2.0189979 -4.4646742 1.7432553 -3.3355749 -389.26918 0 1160600 -389.26926 -389.26926 0.88249214 2.0149053 -1.0647159 1.697287 -389.26926 0 1160700 -389.26927 -389.26927 0.15404702 0.31602473 0.37007826 -0.22396193 -389.26927 0 1160800 -389.26927 -389.26927 0.1268302 0.056891859 0.050012721 0.27358601 -389.26927 0 1160900 -389.26927 -389.26927 0.0027389213 0.0019088569 0.0039088047 0.0023991023 -389.26927 0 1161000 -389.26927 -389.26927 -0.0002897981 -0.0001837244 -0.00060594334 -7.9726555e-05 -389.26927 0 1161100 -389.26927 -389.26927 1.0746606e-05 1.6031654e-05 1.3212264e-05 2.9959009e-06 -389.26927 0 1161200 -389.26927 -389.26927 -9.5581057e-08 -1.3937892e-07 3.1216744e-08 -1.7858099e-07 -389.26927 0 1161273 -389.26927 -389.26927 6.6450208e-09 5.1599662e-09 8.7637192e-09 6.0113771e-09 -389.26927 0 Loop time of 0.899206 on 1 procs for 814 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 = -389.267283469 -389.269266127 -389.269266127 Force two-norm initial, final = 0.323281 1.67086e-11 Force max component initial, final = 0.259138 1.05711e-11 Final line search alpha, max atom move = 1 1.05711e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7664 | 0.7664 | 0.7664 | 0.0 | 85.23 Neigh | 0.026186 | 0.026186 | 0.026186 | 0.0 | 2.91 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 2.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.07979 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1161273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161273 -389.20017 -389.20017 181.04291 104.20459 118.38538 320.53877 -389.20017 0 1161300 -389.20343 -389.20343 15.945958 16.369434 14.82731 16.64113 -389.20343 0 1161400 -389.20381 -389.20381 -12.602494 -27.489591 -0.73928469 -9.5786078 -389.20381 0 1161500 -389.20382 -389.20382 -1.2994123 -0.50315506 -1.353426 -2.041656 -389.20382 0 1161600 -389.20382 -389.20382 -0.35522065 -0.25424969 -0.42410878 -0.38730349 -389.20382 0 1161700 -389.20382 -389.20382 -0.004762492 -0.0011883351 0.0027612684 -0.015860409 -389.20382 0 1161800 -389.20382 -389.20382 -0.006433957 -0.00095489656 0.016737746 -0.03508472 -389.20382 0 1161866 -389.20382 -389.20382 -0.0012861138 -0.0045076235 -0.00045732487 0.0011066068 -389.20382 0 Loop time of 0.650847 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200174972 -389.203821375 -389.203821375 Force two-norm initial, final = 0.46366 5.91259e-06 Force max component initial, final = 0.38669 5.44082e-06 Final line search alpha, max atom move = 1 5.44082e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53913 | 0.53913 | 0.53913 | 0.0 | 82.84 Neigh | 0.036821 | 0.036821 | 0.036821 | 0.0 | 5.66 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 2.95 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.09 Other | | 0.05499 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1161866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161866 -389.1308 -389.1308 238.5984 163.16608 130.48257 422.14656 -389.1308 0 1161900 -389.13616 -389.13616 -176.00097 -214.12941 -143.47951 -170.39399 -389.13616 0 1162000 -389.13653 -389.13653 -3.5600359 -8.6759936 -1.0467984 -0.95731561 -389.13653 0 1162100 -389.13653 -389.13653 -4.3671368 -0.47687489 -7.9512656 -4.6732698 -389.13653 0 1162200 -389.13654 -389.13654 -2.0118808 -1.4834934 -0.71709544 -3.8350535 -389.13654 0 1162300 -389.13655 -389.13655 0.013147698 0.091981377 -0.13062785 0.078089571 -389.13655 0 1162400 -389.13655 -389.13655 -0.078677466 -0.088825518 -0.10733956 -0.039867324 -389.13655 0 1162500 -389.13655 -389.13655 -0.010645391 -0.00867891 0.00073883697 -0.023996099 -389.13655 0 1162600 -389.13655 -389.13655 -0.0027978979 0.0025322265 0.061027071 -0.071952991 -389.13655 0 1162700 -389.13655 -389.13655 -6.7758014e-06 1.5296083e-05 7.5903254e-06 -4.3213812e-05 -389.13655 0 1162800 -389.13655 -389.13655 -8.5196727e-07 -7.4504766e-07 -9.2469626e-07 -8.8615788e-07 -389.13655 0 1162900 -389.13655 -389.13655 -2.747636e-08 -2.1048956e-08 -3.7382825e-08 -2.39973e-08 -389.13655 0 1162939 -389.13655 -389.13655 2.5186252e-09 2.2669299e-09 1.632473e-09 3.6564728e-09 -389.13655 0 Loop time of 1.19963 on 1 procs for 1073 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.130801492 -389.136552226 -389.136552226 Force two-norm initial, final = 0.602826 7.78121e-12 Force max component initial, final = 0.509475 4.41277e-12 Final line search alpha, max atom move = 1 4.41277e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 85.12 Neigh | 0.036614 | 0.036614 | 0.036614 | 0.0 | 3.05 Comm | 0.034323 | 0.034323 | 0.034323 | 0.0 | 2.86 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.10 Other | | 0.1061 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 75 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 : 1162939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162939 -389.06823 -389.06823 289.16102 225.55009 134.51049 507.42249 -389.06823 0 1163000 -389.07588 -389.07588 -8.5454072 -11.738894 -9.2998337 -4.5974935 -389.07588 0 1163100 -389.07611 -389.07611 14.620534 8.9992848 17.459302 17.403017 -389.07611 0 1163200 -389.07612 -389.07612 -0.77179482 -1.2430854 -0.085712634 -0.98658645 -389.07612 0 1163300 -389.07612 -389.07612 0.0088322303 0.098923469 -0.13136968 0.058942902 -389.07612 0 1163400 -389.07612 -389.07612 0.12085415 0.11578017 0.13526638 0.11151591 -389.07612 0 1163500 -389.07612 -389.07612 0.28854033 0.28757762 0.32499364 0.25304971 -389.07612 0 1163600 -389.07612 -389.07612 0.0020444256 -0.0041145752 0.0075601665 0.0026876855 -389.07612 0 1163700 -389.07612 -389.07612 0.00015148409 7.8466581e-05 0.0005465824 -0.0001705967 -389.07612 0 1163800 -389.07612 -389.07612 1.2024117e-06 -6.4363552e-08 8.038792e-06 -4.3671934e-06 -389.07612 0 1163900 -389.07612 -389.07612 4.4984169e-08 6.2648664e-07 2.7509951e-07 -7.6663364e-07 -389.07612 0 1164000 -389.07612 -389.07612 -1.3075439e-09 2.3927669e-10 -1.8697443e-09 -2.2921639e-09 -389.07612 0 1164005 -389.07612 -389.07612 2.0275035e-09 -1.2631299e-09 -8.6406283e-10 8.2097033e-09 -389.07612 0 Loop time of 1.1748 on 1 procs for 1066 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068231742 -389.076119824 -389.076119824 Force two-norm initial, final = 0.723874 1.19191e-11 Force max component initial, final = 0.612741 9.91346e-12 Final line search alpha, max atom move = 1 9.91346e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9849 | 0.9849 | 0.9849 | 0.0 | 83.84 Neigh | 0.053782 | 0.053782 | 0.053782 | 0.0 | 4.58 Comm | 0.034149 | 0.034149 | 0.034149 | 0.0 | 2.91 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.10 Other | | 0.1005 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1164005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164005 -389.02089 -389.02089 324.21222 281.99086 128.47553 562.17026 -389.02089 0 1164100 -389.03 -389.03 -6.9778013 -13.297345 -8.8613644 1.2253052 -389.03 0 1164200 -389.03016 -389.03016 -1.058215 2.4466602 -3.5908184 -2.0304866 -389.03016 0 1164300 -389.03017 -389.03017 0.071052915 0.040503308 0.093053157 0.079602278 -389.03017 0 1164400 -389.03017 -389.03017 0.00027442905 0.0015756926 0.0005487843 -0.0013011898 -389.03017 0 1164500 -389.03017 -389.03017 4.3171681e-06 -0.00013842166 5.5673225e-05 9.5699937e-05 -389.03017 0 1164600 -389.03017 -389.03017 9.4094651e-07 1.8301259e-07 1.2575807e-06 1.3822463e-06 -389.03017 0 1164604 -389.03017 -389.03017 1.8251344e-07 1.1823133e-07 2.8007046e-07 1.4923853e-07 -389.03017 0 Loop time of 0.71297 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020886412 -389.030167923 -389.030167923 Force two-norm initial, final = 0.806906 5.41422e-10 Force max component initial, final = 0.679348 3.38759e-10 Final line search alpha, max atom move = 1 3.38759e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57285 | 0.57285 | 0.57285 | 0.0 | 80.35 Neigh | 0.058208 | 0.058208 | 0.058208 | 0.0 | 8.16 Comm | 0.021793 | 0.021793 | 0.021793 | 0.0 | 3.06 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.05935 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 123 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 : 1164604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164604 -389.04289 -389.04289 -158.99973 -51.611777 -142.96738 -282.42002 -389.04289 0 1164700 -389.04447 -389.04447 6.4638147 14.991828 -0.11549721 4.5151137 -389.04447 0 1164800 -389.04458 -389.04458 0.023894786 0.071646707 -0.62979924 0.62983689 -389.04458 0 1164900 -389.04458 -389.04458 -0.2657347 -0.39521482 -0.56168254 0.15969328 -389.04458 0 1165000 -389.04458 -389.04458 -0.00023784915 -0.013996453 -0.0084914126 0.021774318 -389.04458 0 1165100 -389.04458 -389.04458 -2.1129663e-05 -9.267074e-05 7.3096635e-05 -4.3814885e-05 -389.04458 0 1165193 -389.04458 -389.04458 2.6131483e-08 4.2112613e-08 3.2403969e-08 3.8778665e-09 -389.04458 0 Loop time of 0.690422 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042889969 -389.044581151 -389.044581151 Force two-norm initial, final = 0.396204 3.95006e-10 Force max component initial, final = 0.341577 1.05031e-10 Final line search alpha, max atom move = 1 1.05031e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55819 | 0.55819 | 0.55819 | 0.0 | 80.85 Neigh | 0.05305 | 0.05305 | 0.05305 | 0.0 | 7.68 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 3.04 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.05747 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1165193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165193 -389.00229 -389.00229 319.71392 305.53404 101.16499 552.44272 -389.00229 0 1165200 -389.0068 -389.0068 -28.076423 -89.558995 58.319375 -52.989649 -389.0068 0 1165300 -389.0107 -389.0107 -13.942515 -20.960022 -1.531214 -19.336309 -389.0107 0 1165400 -389.01082 -389.01082 2.6104897 1.5173171 5.2386894 1.0754627 -389.01082 0 1165500 -389.01083 -389.01083 1.7633685 0.82533351 0.99166177 3.4731103 -389.01083 0 1165600 -389.01085 -389.01085 -3.8611388 -4.9881035 -3.474681 -3.120632 -389.01085 0 1165700 -389.01085 -389.01085 -0.61565187 -0.68820304 -0.58153576 -0.57721681 -389.01085 0 1165800 -389.01085 -389.01085 -0.28895247 -0.58665268 -0.022585819 -0.25761891 -389.01085 0 1165900 -389.01085 -389.01085 0.98125076 1.8070154 0.75630464 0.38043226 -389.01085 0 1166000 -389.01085 -389.01085 -0.14374731 -0.20006045 -0.050603354 -0.18057813 -389.01085 0 1166100 -389.01085 -389.01085 -6.8542838e-05 1.6537354e-05 0.00012351296 -0.00034567882 -389.01085 0 1166200 -389.01085 -389.01085 9.7584287e-07 1.7361001e-06 -1.8815378e-06 3.0729664e-06 -389.01085 0 1166300 -389.01085 -389.01085 -7.3127379e-09 -4.7153642e-09 -2.0714187e-08 3.4913378e-09 -389.01085 0 1166400 -389.01085 -389.01085 1.057626e-08 6.1889709e-08 -1.1246733e-07 8.2306399e-08 -389.01085 0 1166486 -389.01085 -389.01085 -1.2950114e-09 -3.8675153e-10 1.2861248e-09 -4.7844075e-09 -389.01085 0 Loop time of 1.44378 on 1 procs for 1293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002290762 -389.010851354 -389.010851354 Force two-norm initial, final = 0.799436 7.69082e-12 Force max component initial, final = 0.667894 5.78412e-12 Final line search alpha, max atom move = 1 5.78412e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2077 | 1.2077 | 1.2077 | 0.0 | 83.65 Neigh | 0.068511 | 0.068511 | 0.068511 | 0.0 | 4.75 Comm | 0.041975 | 0.041975 | 0.041975 | 0.0 | 2.91 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.10 Other | | 0.1239 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 136 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 : 1166486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166486 -388.98697 -388.98697 310.69755 322.69143 81.962584 527.43864 -388.98697 0 1166500 -388.99209 -388.99209 -161.75327 -226.23524 87.245089 -346.26966 -388.99209 0 1166600 -388.99422 -388.99422 4.7837054 11.858436 -0.11937821 2.6120589 -388.99422 0 1166700 -388.99423 -388.99423 -1.586616 -2.4594228 -1.1824849 -1.1179403 -388.99423 0 1166800 -388.99423 -388.99423 -0.98263026 -2.1917319 -0.16609861 -0.59006023 -388.99423 0 1166900 -388.99424 -388.99424 -0.20024802 -0.40831312 -1.5390138 1.3465829 -388.99424 0 1167000 -388.99424 -388.99424 0.087756547 -0.11819055 0.32696694 0.054493249 -388.99424 0 1167100 -388.99424 -388.99424 0.010202865 0.014761734 0.0074176897 0.0084291717 -388.99424 0 1167197 -388.99424 -388.99424 -0.00019859955 0.0010705451 0.001709262 -0.0033756057 -388.99424 0 Loop time of 0.797369 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986970878 -388.9942388 -388.9942388 Force two-norm initial, final = 0.775829 7.25592e-06 Force max component initial, final = 0.638203 4.08442e-06 Final line search alpha, max atom move = 1 4.08442e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65557 | 0.65557 | 0.65557 | 0.0 | 82.22 Neigh | 0.049101 | 0.049101 | 0.049101 | 0.0 | 6.16 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 3.02 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.06771 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 97 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 : 1167197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167197 -388.98591 -388.98591 275.66281 307.85619 59.724872 459.40737 -388.98591 0 1167200 -388.98615 -388.98615 232.3437 223.41047 229.83212 243.78851 -388.98615 0 1167300 -388.99088 -388.99088 8.1850889 -3.2464055 29.166528 -1.3648562 -388.99088 0 1167400 -388.99093 -388.99093 1.4348626 -0.8259121 2.6162668 2.5142333 -388.99093 0 1167500 -388.99093 -388.99093 1.2790427 3.0362741 0.17641618 0.62443776 -388.99093 0 1167600 -388.99093 -388.99093 1.0972102 0.49924039 2.6555533 0.13683682 -388.99093 0 1167694 -388.99093 -388.99093 0.00091542944 -0.012398478 0.023627493 -0.0084827266 -388.99093 0 Loop time of 0.573006 on 1 procs for 497 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 = -388.985909049 -388.990932125 -388.990932125 Force two-norm initial, final = 0.689161 3.52111e-05 Force max component initial, final = 0.556326 2.86372e-05 Final line search alpha, max atom move = 1 2.86372e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46611 | 0.46611 | 0.46611 | 0.0 | 81.35 Neigh | 0.040646 | 0.040646 | 0.040646 | 0.0 | 7.09 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 3.05 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.10 Other | | 0.04812 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 82 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 : 1167694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167694 -388.99246 -388.99246 220.32248 263.13391 37.506818 360.32672 -388.99246 0 1167700 -388.99393 -388.99393 -124.28673 -102.17017 -182.85578 -87.834221 -388.99393 0 1167800 -388.99525 -388.99525 12.261881 6.837567 14.674748 15.273329 -388.99525 0 1167900 -388.99526 -388.99526 -0.84302675 -0.87014109 -1.0382933 -0.6206459 -388.99526 0 1168000 -388.99527 -388.99527 -0.10063374 -0.1198659 -0.03705657 -0.14497875 -388.99527 0 1168100 -388.99527 -388.99527 -0.099255292 -0.087295984 -0.1171005 -0.093369392 -388.99527 0 1168200 -388.99527 -388.99527 7.607513e-06 2.0501473e-05 2.8958259e-05 -2.6637193e-05 -388.99527 0 1168271 -388.99527 -388.99527 -1.0101499e-05 -7.0574676e-06 1.5759606e-06 -2.482299e-05 -388.99527 0 Loop time of 0.674831 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 = -388.992458685 -388.995265635 -388.995265635 Force two-norm initial, final = 0.553193 3.13986e-08 Force max component initial, final = 0.43663 3.00796e-08 Final line search alpha, max atom move = 1 3.00796e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55069 | 0.55069 | 0.55069 | 0.0 | 81.60 Neigh | 0.045222 | 0.045222 | 0.045222 | 0.0 | 6.70 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 3.08 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.05728 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1168271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168271 -389.00073 -389.00073 153.69846 197.29739 16.966874 246.83112 -389.00073 0 1168300 -389.00174 -389.00174 -18.987993 -63.960452 -28.379422 35.375894 -389.00174 0 1168400 -389.00195 -389.00195 -0.51984029 4.1511841 -4.0171025 -1.6936024 -389.00195 0 1168500 -389.00195 -389.00195 -0.6720585 -0.73396432 -0.043528244 -1.2386829 -389.00195 0 1168600 -389.00195 -389.00195 -0.20116927 -0.011781041 -0.38048417 -0.21124259 -389.00195 0 1168700 -389.00195 -389.00195 0.09617627 0.090840446 0.10551161 0.092176757 -389.00195 0 1168800 -389.00195 -389.00195 -0.00043086118 -0.00058279688 0.00013194213 -0.00084172878 -389.00195 0 1168805 -389.00195 -389.00195 0.00020180424 0.00037491176 0.0016786861 -0.0014481852 -389.00195 0 Loop time of 0.590165 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 = -389.000734577 -389.00194867 -389.00194867 Force two-norm initial, final = 0.390095 2.75981e-06 Force max component initial, final = 0.299246 2.03609e-06 Final line search alpha, max atom move = 1 2.03609e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49062 | 0.49062 | 0.49062 | 0.0 | 83.13 Neigh | 0.031664 | 0.031664 | 0.031664 | 0.0 | 5.37 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 2.94 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.10 Other | | 0.04981 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1168805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168805 -389.0069 -389.0069 82.753223 119.28633 -1.5659402 130.53928 -389.0069 0 1168900 -389.00721 -389.00721 -0.67972355 -2.1495382 1.5181111 -1.4077435 -389.00721 0 1169000 -389.00722 -389.00722 -0.6996049 -0.59135559 -0.70354543 -0.80391369 -389.00722 0 1169100 -389.00722 -389.00722 -0.085043054 -0.36322657 0.31298788 -0.20489048 -389.00722 0 1169200 -389.00722 -389.00722 -0.046347703 -0.18672848 -0.037837631 0.085522997 -389.00722 0 1169300 -389.00722 -389.00722 -0.00043479644 0.016225531 -0.014074833 -0.003455087 -389.00722 0 1169400 -389.00722 -389.00722 0.00034469191 0.0014692133 0.00039466763 -0.00082980518 -389.00722 0 1169500 -389.00722 -389.00722 1.7012601e-05 -0.00011076083 4.2026999e-05 0.00011977163 -389.00722 0 1169600 -389.00722 -389.00722 -1.5993748e-09 -2.5555162e-09 4.1476798e-09 -6.3902881e-09 -389.00722 0 1169618 -389.00722 -389.00722 1.1514716e-08 9.9129001e-09 9.4067421e-09 1.5224507e-08 -389.00722 0 Loop time of 0.883279 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006901652 -389.00721677 -389.00721677 Force two-norm initial, final = 0.217372 2.90875e-11 Force max component initial, final = 0.158309 1.84634e-11 Final line search alpha, max atom move = 1 1.84634e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75472 | 0.75472 | 0.75472 | 0.0 | 85.45 Neigh | 0.024498 | 0.024498 | 0.024498 | 0.0 | 2.77 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 2.86 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.07779 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1169618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169618 -389.00901 -389.00901 10.96317 35.86532 -18.304436 15.328625 -389.00901 0 1169700 -389.00901 -389.00901 -0.11897409 -0.042519609 0.25550335 -0.56990603 -389.00901 0 1169800 -389.00901 -389.00901 0.010930955 -0.0020893267 0.016178278 0.018703914 -389.00901 0 1169900 -389.00901 -389.00901 -8.2234475e-06 -0.00018156253 -0.0015028686 0.0016597608 -389.00901 0 1170000 -389.00901 -389.00901 3.7027452e-06 9.3793758e-06 -3.473541e-06 5.2024008e-06 -389.00901 0 1170100 -389.00901 -389.00901 3.9249942e-10 -6.6570603e-10 -1.5903623e-09 3.4335666e-09 -389.00901 0 1170184 -389.00901 -389.00901 -9.5092894e-09 -2.0536179e-08 -1.8809721e-09 -6.1107167e-09 -389.00901 0 Loop time of 0.601955 on 1 procs for 566 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 = -389.009009133 -389.009012809 -389.009012809 Force two-norm initial, final = 0.0523132 2.63428e-11 Force max component initial, final = 0.0435021 2.49083e-11 Final line search alpha, max atom move = 1 2.49083e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52976 | 0.52976 | 0.52976 | 0.0 | 88.01 Neigh | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.21 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 2.73 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.10 Other | | 0.05372 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170184 -389.00675 -389.00675 -58.666784 -47.238578 -34.069281 -94.692492 -389.00675 0 1170200 -389.0069 -389.0069 8.7841914 17.298064 16.588703 -7.5341923 -389.0069 0 1170300 -389.00694 -389.00694 -0.018282998 0.030975699 -0.017036482 -0.068788211 -389.00694 0 1170400 -389.00694 -389.00694 -0.038068151 -0.041470725 -0.03735096 -0.035382768 -389.00694 0 1170500 -389.00694 -389.00694 -0.030364509 -0.012606915 -0.02986967 -0.048616943 -389.00694 0 1170600 -389.00694 -389.00694 0.00012078511 -0.0020589945 0.0011006727 0.0013206771 -389.00694 0 1170677 -389.00694 -389.00694 1.6209422e-05 1.7264284e-05 1.3869544e-05 1.7494439e-05 -389.00694 0 Loop time of 0.542945 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 = -389.006746161 -389.006944709 -389.006944709 Force two-norm initial, final = 0.138091 3.85e-08 Force max component initial, final = 0.114857 2.12199e-08 Final line search alpha, max atom move = 1 2.12199e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46427 | 0.46427 | 0.46427 | 0.0 | 85.51 Neigh | 0.016017 | 0.016017 | 0.016017 | 0.0 | 2.95 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 2.82 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.04677 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1170677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170677 -389.00138 -389.00138 -126.26666 -127.41803 -49.879465 -201.50248 -389.00138 0 1170700 -389.00214 -389.00214 42.534103 43.541775 47.218244 36.842289 -389.00214 0 1170800 -389.00227 -389.00227 0.032682164 1.4887047 -1.8397138 0.44905562 -389.00227 0 1170900 -389.00227 -389.00227 1.0559433 2.2152968 -0.67913143 1.6316644 -389.00227 0 1171000 -389.00227 -389.00227 0.1893682 0.20019258 0.32950473 0.038407283 -389.00227 0 1171100 -389.00227 -389.00227 0.36419041 0.61160527 0.14185582 0.33911013 -389.00227 0 1171200 -389.00227 -389.00227 0.15099785 0.21280795 0.12982909 0.11035652 -389.00227 0 1171300 -389.00227 -389.00227 0.02402054 0.013162939 0.053259243 0.0056394365 -389.00227 0 1171400 -389.00227 -389.00227 -0.00069486876 0.0070906741 -0.0075839173 -0.0015913631 -389.00227 0 1171489 -389.00227 -389.00227 6.8523515e-05 9.8287152e-05 2.7224157e-05 8.0059236e-05 -389.00227 0 Loop time of 0.893815 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 = -389.001376173 -389.00227117 -389.00227117 Force two-norm initial, final = 0.301737 3.9153e-07 Force max component initial, final = 0.244384 1.19179e-07 Final line search alpha, max atom move = 1 1.19179e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76337 | 0.76337 | 0.76337 | 0.0 | 85.41 Neigh | 0.026259 | 0.026259 | 0.026259 | 0.0 | 2.94 Comm | 0.025167 | 0.025167 | 0.025167 | 0.0 | 2.82 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.10 Other | | 0.07796 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1171489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171489 -388.9958 -388.9958 -191.06256 -200.17549 -65.99633 -307.01586 -388.9958 0 1171500 -388.99727 -388.99727 1.7102013 -25.323672 9.7841447 20.670131 -388.99727 0 1171600 -388.99797 -388.99797 -1.991183 -1.6749518 -2.3077136 -1.9908837 -388.99797 0 1171700 -388.99798 -388.99798 -0.2410286 -0.97644261 0.084125196 0.16923163 -388.99798 0 1171800 -388.99798 -388.99798 -0.37549537 -0.56818744 -0.48526036 -0.073038296 -388.99798 0 1171900 -388.99798 -388.99798 0.0072190521 -0.0061315014 -0.0042597674 0.032048425 -388.99798 0 1172000 -388.99798 -388.99798 0.0019098919 0.0010814368 -0.0033808859 0.0080291247 -388.99798 0 1172100 -388.99798 -388.99798 8.1599646e-06 -3.4387896e-06 -2.4483919e-05 5.2402602e-05 -388.99798 0 1172200 -388.99798 -388.99798 5.9373691e-06 2.1245073e-05 -8.2575176e-06 4.8245522e-06 -388.99798 0 1172300 -388.99798 -388.99798 -8.7619239e-08 -1.0104985e-07 -6.4091551e-08 -9.771632e-08 -388.99798 0 1172330 -388.99798 -388.99798 -4.1696767e-09 -4.4540907e-09 -1.9224295e-09 -6.13251e-09 -388.99798 0 Loop time of 0.921705 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995802571 -388.997975941 -388.997975941 Force two-norm initial, final = 0.461172 1.07292e-11 Force max component initial, final = 0.372253 7.43549e-12 Final line search alpha, max atom move = 1 7.43549e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78916 | 0.78916 | 0.78916 | 0.0 | 85.62 Neigh | 0.025584 | 0.025584 | 0.025584 | 0.0 | 2.78 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 2.79 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.10 Other | | 0.08006 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1172330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172330 -388.99466 -388.99466 -252.64893 -262.13455 -83.458673 -412.35356 -388.99466 0 1172400 -388.99866 -388.99866 -5.3940565 -8.0796352 -2.8263491 -5.2761851 -388.99866 0 1172500 -388.9988 -388.9988 0.301683 0.65655725 0.44345593 -0.19496417 -388.9988 0 1172600 -388.9988 -388.9988 0.023310252 -0.21890245 0.010065605 0.2787676 -388.9988 0 1172700 -388.9988 -388.9988 0.0027411351 0.18501803 -0.17147072 -0.0053239036 -388.9988 0 1172800 -388.9988 -388.9988 0.00059179192 0.010248893 0.012415988 -0.020889504 -388.9988 0 1172900 -388.9988 -388.9988 -9.3916265e-05 -0.00011483272 -9.529375e-05 -7.1622327e-05 -388.9988 0 1173000 -388.9988 -388.9988 4.8707608e-07 6.1832705e-07 1.0227343e-07 7.4062778e-07 -388.9988 0 1173100 -388.9988 -388.9988 9.68239e-08 8.334472e-08 1.5258187e-07 5.454511e-08 -388.9988 0 1173149 -388.9988 -388.9988 5.9346294e-10 -6.0499244e-10 2.2731309e-09 1.122504e-10 -388.9988 0 Loop time of 0.916597 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 = -388.994664759 -388.99880288 -388.99880288 Force two-norm initial, final = 0.614064 5.41506e-12 Force max component initial, final = 0.499763 2.75299e-12 Final line search alpha, max atom move = 1 2.75299e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77702 | 0.77702 | 0.77702 | 0.0 | 84.77 Neigh | 0.031803 | 0.031803 | 0.031803 | 0.0 | 3.47 Comm | 0.026271 | 0.026271 | 0.026271 | 0.0 | 2.87 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.08039 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1173149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173149 -389.00417 -389.00417 -308.73978 -308.34336 -102.78368 -515.0923 -389.00417 0 1173200 -389.01042 -389.01042 -25.38707 -44.805043 -16.076431 -15.279736 -389.01042 0 1173300 -389.01086 -389.01086 -3.926697 -5.2400364 -4.1241033 -2.4159515 -389.01086 0 1173400 -389.01088 -389.01088 0.51266195 0.83188049 0.47116036 0.23494501 -389.01088 0 1173500 -389.01088 -389.01088 1.2181683 1.3607999 1.0987601 1.194945 -389.01088 0 1173600 -389.01088 -389.01088 -0.0063817894 -0.089495708 0.11373507 -0.043384734 -389.01088 0 1173700 -389.01088 -389.01088 -0.065363941 0.14181828 -0.081575524 -0.25633458 -389.01088 0 1173800 -389.01088 -389.01088 0.080609408 0.15604075 0.046336793 0.039450682 -389.01088 0 1173900 -389.01088 -389.01088 0.01133733 0.010629699 0.011179039 0.012203253 -389.01088 0 1174000 -389.01088 -389.01088 -8.0379608e-06 0.00057679789 -0.00084997605 0.00024906429 -389.01088 0 1174100 -389.01088 -389.01088 -4.1679586e-07 1.2272727e-06 4.7601671e-06 -7.2378273e-06 -389.01088 0 1174126 -389.01088 -389.01088 6.9911789e-07 -3.5372788e-06 -1.3308049e-05 1.8942681e-05 -389.01088 0 Loop time of 1.09681 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004174037 -389.010884962 -389.010884962 Force two-norm initial, final = 0.755005 2.86517e-08 Force max component initial, final = 0.623908 2.29444e-08 Final line search alpha, max atom move = 1 2.29444e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90604 | 0.90604 | 0.90604 | 0.0 | 82.61 Neigh | 0.065298 | 0.065298 | 0.065298 | 0.0 | 5.95 Comm | 0.032707 | 0.032707 | 0.032707 | 0.0 | 2.98 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.09 Other | | 0.09154 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1174126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174126 -389.03104 -389.03104 -352.44761 -331.05549 -122.01162 -604.27573 -389.03104 0 1174200 -389.03983 -389.03983 -11.278781 -47.196712 20.328587 -6.968219 -389.03983 0 1174300 -389.04025 -389.04025 2.1665703 -4.0605707 3.1136756 7.4466062 -389.04025 0 1174400 -389.04025 -389.04025 0.74014365 0.67155297 0.033372112 1.5155059 -389.04025 0 1174500 -389.04025 -389.04025 0.25739129 0.46560598 -0.060584662 0.36715254 -389.04025 0 1174600 -389.04025 -389.04025 0.18688648 0.34947151 -0.25940314 0.47059107 -389.04025 0 1174700 -389.04025 -389.04025 0.75191832 0.84956299 0.81741325 0.58877873 -389.04025 0 1174800 -389.04025 -389.04025 0.056126212 0.071610756 0.055855751 0.04091213 -389.04025 0 1174900 -389.04025 -389.04025 -0.0071497847 0.22751631 -0.1219893 -0.12697636 -389.04025 0 1174951 -389.04025 -389.04025 -0.00066067077 -0.0018319837 -0.017103607 0.016953579 -389.04025 0 Loop time of 0.921569 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031036708 -389.040254263 -389.040254263 Force two-norm initial, final = 0.868183 3.12638e-05 Force max component initial, final = 0.731367 2.06791e-05 Final line search alpha, max atom move = 1 2.06791e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76905 | 0.76905 | 0.76905 | 0.0 | 83.45 Neigh | 0.046781 | 0.046781 | 0.046781 | 0.0 | 5.08 Comm | 0.027131 | 0.027131 | 0.027131 | 0.0 | 2.94 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.07754 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1174951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174951 -389.07947 -389.07947 -373.45758 -323.21561 -136.20702 -660.95011 -389.07947 0 1175000 -389.0891 -389.0891 -10.936773 -0.77369957 -15.477279 -16.559341 -389.0891 0 1175100 -389.08993 -389.08993 2.3723309 1.3718032 0.57020099 5.1749886 -389.08993 0 1175200 -389.08994 -389.08994 -0.33688904 -0.44256466 0.19498021 -0.76308266 -389.08994 0 1175300 -389.08994 -389.08994 -0.59000665 -0.098262456 -0.61913002 -1.0526275 -389.08994 0 1175400 -389.08994 -389.08994 0.30538112 0.39164011 0.39590361 0.12859966 -389.08994 0 1175500 -389.08994 -389.08994 0.019704249 0.0021001368 -0.0034786814 0.060491291 -389.08994 0 1175600 -389.08994 -389.08994 0.013792601 0.024376941 0.02649252 -0.0094916586 -389.08994 0 1175667 -389.08994 -389.08994 0.028287947 0.034366956 0.028703103 0.021793783 -389.08994 0 Loop time of 0.801538 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079472215 -389.089937723 -389.089937723 Force two-norm initial, final = 0.929375 8.43767e-05 Force max component initial, final = 0.79924 4.15212e-05 Final line search alpha, max atom move = 1 4.15212e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6696 | 0.6696 | 0.6696 | 0.0 | 83.54 Neigh | 0.040259 | 0.040259 | 0.040259 | 0.0 | 5.02 Comm | 0.02318 | 0.02318 | 0.02318 | 0.0 | 2.89 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.06754 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1175667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175667 -389.14783 -389.14783 -366.70098 -285.80139 -141.37087 -672.93068 -389.14783 0 1175700 -389.15643 -389.15643 44.750689 55.709876 6.4513018 72.090889 -389.15643 0 1175800 -389.15768 -389.15768 -3.7203469 -6.2937428 -12.187507 7.3202091 -389.15768 0 1175900 -389.1577 -389.1577 -1.3866923 0.76539341 -3.435376 -1.4900943 -389.1577 0 1176000 -389.1577 -389.1577 0.088995345 -0.030880534 0.097601523 0.20026505 -389.1577 0 1176100 -389.1577 -389.1577 0.005085651 0.006537172 0.0049786608 0.0037411203 -389.1577 0 1176200 -389.1577 -389.1577 1.0393096e-05 1.3225666e-05 5.5352878e-06 1.2418334e-05 -389.1577 0 1176300 -389.1577 -389.1577 1.0268741e-06 -2.0057219e-08 6.1772907e-07 2.4829505e-06 -389.1577 0 1176400 -389.1577 -389.1577 -5.5515066e-09 -2.2765832e-08 3.2319123e-08 -2.620781e-08 -389.1577 0 1176452 -389.1577 -389.1577 -3.7895578e-10 -5.4066181e-09 -3.1075199e-09 7.3772707e-09 -389.1577 0 Loop time of 0.90644 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 = -389.1478346 -389.157701287 -389.157701287 Force two-norm initial, final = 0.925759 1.30194e-11 Force max component initial, final = 0.812971 8.91357e-12 Final line search alpha, max atom move = 1 8.91357e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75206 | 0.75206 | 0.75206 | 0.0 | 82.97 Neigh | 0.051 | 0.051 | 0.051 | 0.0 | 5.63 Comm | 0.026424 | 0.026424 | 0.026424 | 0.0 | 2.92 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.10 Other | | 0.0759 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176452 -389.22857 -389.22857 -334.98899 -229.27647 -135.80286 -639.88764 -389.22857 0 1176500 -389.23571 -389.23571 -3.7804308 14.575055 -12.393669 -13.522678 -389.23571 0 1176600 -389.23647 -389.23647 2.7842113 -1.6434805 6.717567 3.2785473 -389.23647 0 1176700 -389.23649 -389.23649 -1.0402592 -1.3834128 -1.571395 -0.16596968 -389.23649 0 1176800 -389.23649 -389.23649 -1.2527402 -1.2230005 -0.67159274 -1.8636273 -389.23649 0 1176900 -389.23649 -389.23649 0.17292551 0.20292297 0.13552564 0.18032791 -389.23649 0 1177000 -389.23649 -389.23649 0.37913733 0.16214003 0.79140735 0.18386461 -389.23649 0 1177100 -389.23649 -389.23649 0.20868273 -0.00010826401 0.58449803 0.041658442 -389.23649 0 1177200 -389.23649 -389.23649 0.11161483 0.14249097 0.062491681 0.12986185 -389.23649 0 1177258 -389.23649 -389.23649 0.0059630456 0.012562096 -0.0037961051 0.0091231455 -389.23649 0 Loop time of 0.909805 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22856705 -389.236490632 -389.236490632 Force two-norm initial, final = 0.862049 1.93622e-05 Force max component initial, final = 0.772393 1.5151e-05 Final line search alpha, max atom move = 1 1.5151e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74835 | 0.74835 | 0.74835 | 0.0 | 82.25 Neigh | 0.058478 | 0.058478 | 0.058478 | 0.0 | 6.43 Comm | 0.026943 | 0.026943 | 0.026943 | 0.0 | 2.96 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.10 Other | | 0.07498 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 118 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 : 1177258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177258 -389.31134 -389.31134 -287.38575 -169.51581 -120.65898 -571.98245 -389.31134 0 1177300 -389.31634 -389.31634 -26.875106 -24.488483 -17.62175 -38.515085 -389.31634 0 1177400 -389.31691 -389.31691 -21.890817 -19.109983 -28.705369 -17.857098 -389.31691 0 1177500 -389.31692 -389.31692 -0.1957395 -0.22760217 0.10773277 -0.46734911 -389.31692 0 1177600 -389.31692 -389.31692 -0.012198396 -0.0073811872 -0.0029109459 -0.026303054 -389.31692 0 1177700 -389.31692 -389.31692 -2.7739505e-05 -0.0002740537 0.00031846707 -0.00012763189 -389.31692 0 1177716 -389.31692 -389.31692 0.00017863817 0.00036009932 0.00023108166 -5.5266463e-05 -389.31692 0 Loop time of 0.516699 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 = -389.311340251 -389.316918013 -389.316918013 Force two-norm initial, final = 0.756462 1.14167e-06 Force max component initial, final = 0.689936 4.34052e-07 Final line search alpha, max atom move = 1 4.34052e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40928 | 0.40928 | 0.40928 | 0.0 | 79.21 Neigh | 0.050896 | 0.050896 | 0.050896 | 0.0 | 9.85 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 3.07 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04003 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177716 -389.38636 -389.38636 -233.76425 -119.95733 -98.852606 -482.4828 -389.38636 0 1177800 -389.38977 -389.38977 42.579232 64.482307 22.986702 40.268688 -389.38977 0 1177900 -389.38983 -389.38983 -1.2461207 -0.26556612 -1.1342268 -2.3385692 -389.38983 0 1178000 -389.38983 -389.38983 -1.3190844 -1.4941021 -0.53710391 -1.9260473 -389.38983 0 1178100 -389.38983 -389.38983 -0.12607134 -0.12482631 -0.04736783 -0.20601987 -389.38983 0 1178200 -389.38983 -389.38983 -0.24382238 -0.084617412 -0.71680935 0.069959615 -389.38983 0 1178300 -389.38983 -389.38983 -0.23255935 -0.31668358 -0.51718484 0.13619037 -389.38983 0 1178400 -389.38983 -389.38983 -0.10938965 -0.036447611 -0.058758573 -0.23296275 -389.38983 0 1178500 -389.38983 -389.38983 0.0027424562 -0.015246825 -0.012911611 0.036385804 -389.38983 0 1178600 -389.38983 -389.38983 5.9451698e-05 8.118174e-05 5.5074155e-05 4.2099198e-05 -389.38983 0 1178700 -389.38983 -389.38983 -6.5920361e-06 -5.2659297e-06 -5.338833e-06 -9.1713456e-06 -389.38983 0 1178800 -389.38983 -389.38983 -4.626607e-08 -1.4335426e-07 4.664095e-08 -4.2084905e-08 -389.38983 0 1178858 -389.38983 -389.38983 -2.0565736e-09 -4.8450391e-09 9.1897816e-11 -1.4165796e-09 -389.38983 0 Loop time of 1.2644 on 1 procs for 1142 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386357238 -389.389833662 -389.389833662 Force two-norm initial, final = 0.62868 1.26115e-11 Force max component initial, final = 0.581657 5.8376e-12 Final line search alpha, max atom move = 1 5.8376e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0902 | 1.0902 | 1.0902 | 0.0 | 86.22 Neigh | 0.028218 | 0.028218 | 0.028218 | 0.0 | 2.23 Comm | 0.034988 | 0.034988 | 0.034988 | 0.0 | 2.77 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.10 Other | | 0.1096 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1178858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178858 -389.44611 -389.44611 -181.00384 -87.635218 -73.610966 -381.76535 -389.44611 0 1178900 -389.44786 -389.44786 -6.657735 -7.3848653 -24.941526 12.353187 -389.44786 0 1179000 -389.44799 -389.44799 -1.2357386 -0.55712702 -1.0674192 -2.0826695 -389.44799 0 1179100 -389.44799 -389.44799 -0.012979223 -0.017635348 -0.004020327 -0.017281993 -389.44799 0 1179200 -389.44799 -389.44799 0.0033011539 0.0035311752 0.0031785422 0.0031937443 -389.44799 0 1179300 -389.44799 -389.44799 5.0415998e-06 -1.4851486e-06 -5.6878961e-06 2.2297844e-05 -389.44799 0 1179400 -389.44799 -389.44799 -2.4393385e-08 1.2157997e-08 -4.1336726e-08 -4.4001426e-08 -389.44799 0 1179448 -389.44799 -389.44799 4.5007522e-09 9.844296e-09 -3.5870783e-09 7.2450389e-09 -389.44799 0 Loop time of 0.676074 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446110494 -389.447988817 -389.447988817 Force two-norm initial, final = 0.492361 2.24676e-11 Force max component initial, final = 0.460046 1.18578e-11 Final line search alpha, max atom move = 1 1.18578e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56086 | 0.56086 | 0.56086 | 0.0 | 82.96 Neigh | 0.037916 | 0.037916 | 0.037916 | 0.0 | 5.61 Comm | 0.019787 | 0.019787 | 0.019787 | 0.0 | 2.93 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.10 Other | | 0.05674 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1179448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179448 -389.48584 -389.48584 -128.72469 -66.810883 -47.597161 -271.76603 -389.48584 0 1179500 -389.48661 -389.48661 9.7909756 13.460466 3.5747074 12.337754 -389.48661 0 1179600 -389.48664 -389.48664 0.22929109 0.10268853 0.072085355 0.5130994 -389.48664 0 1179700 -389.48664 -389.48664 0.055957546 0.27754951 -0.17978866 0.070111783 -389.48664 0 1179780 -389.48664 -389.48664 0.00042994259 0.0015479569 0.0016968234 -0.0019549525 -389.48664 0 Loop time of 0.408832 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485844016 -389.486640558 -389.486640558 Force two-norm initial, final = 0.348666 9.85712e-06 Force max component initial, final = 0.327393 2.35538e-06 Final line search alpha, max atom move = 1 2.35538e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31766 | 0.31766 | 0.31766 | 0.0 | 77.70 Neigh | 0.045049 | 0.045049 | 0.045049 | 0.0 | 11.02 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 3.21 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.09 Other | | 0.03254 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1179780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179780 -389.5034 -389.5034 -76.511698 -47.919326 -23.328223 -158.28754 -389.5034 0 1179800 -389.50355 -389.50355 11.131065 13.144999 12.728643 7.5195526 -389.50355 0 1179900 -389.5036 -389.5036 -0.026256691 -0.0056231019 -0.09318422 0.020037248 -389.5036 0 1180000 -389.5036 -389.5036 0.0096853185 0.012176528 0.01017992 0.0066995081 -389.5036 0 1180100 -389.5036 -389.5036 0.00067542365 -0.0038245977 0.0012060229 0.0046448457 -389.5036 0 1180200 -389.5036 -389.5036 -1.3699122e-07 -7.2378111e-08 -3.274891e-08 -3.0584665e-07 -389.5036 0 1180300 -389.5036 -389.5036 6.6956541e-08 4.4659073e-08 4.4364847e-08 1.118457e-07 -389.5036 0 1180303 -389.5036 -389.5036 8.4019893e-08 7.4921123e-08 5.8816318e-08 1.1832224e-07 -389.5036 0 Loop time of 0.597097 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 = -389.503396661 -389.503597412 -389.503597412 Force two-norm initial, final = 0.203265 1.83374e-10 Force max component initial, final = 0.190649 1.42522e-10 Final line search alpha, max atom move = 1 1.42522e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50308 | 0.50308 | 0.50308 | 0.0 | 84.25 Neigh | 0.025471 | 0.025471 | 0.025471 | 0.0 | 4.27 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 2.87 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.05072 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1180303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180303 -389.49919 -389.49919 -23.01499 -22.498514 -2.3699087 -44.176546 -389.49919 0 1180400 -389.49921 -389.49921 0.23117052 0.37252307 -0.057811565 0.37880007 -389.49921 0 1180500 -389.49921 -389.49921 0.092039243 -0.10694597 -0.046977298 0.43004099 -389.49921 0 1180600 -389.49921 -389.49921 0.0514608 0.015134035 -0.085760654 0.22500902 -389.49921 0 1180700 -389.49921 -389.49921 -0.044291764 -0.098777749 0.018141034 -0.052238578 -389.49921 0 1180800 -389.49921 -389.49921 -0.00036520446 0.002421908 -0.0028742168 -0.00064330461 -389.49921 0 1180900 -389.49921 -389.49921 0.00052688001 0.0004972142 0.00055509094 0.00052833488 -389.49921 0 1181000 -389.49921 -389.49921 -1.8117658e-06 -5.8064985e-06 4.3443106e-06 -3.9731094e-06 -389.49921 0 1181100 -389.49921 -389.49921 3.1955268e-10 -5.0235528e-10 2.8733159e-10 1.1736817e-09 -389.49921 0 1181112 -389.49921 -389.49921 1.2665708e-10 -2.3560664e-10 1.6272501e-09 -1.0116722e-09 -389.49921 0 Loop time of 0.863597 on 1 procs for 809 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 = -389.499189516 -389.499205113 -389.499205113 Force two-norm initial, final = 0.0611374 4.87714e-12 Force max component initial, final = 0.0532022 1.9596e-12 Final line search alpha, max atom move = 1 1.9596e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75862 | 0.75862 | 0.75862 | 0.0 | 87.84 Neigh | 0.0038402 | 0.0038402 | 0.0038402 | 0.0 | 0.44 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 2.69 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.10 Other | | 0.07687 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1181112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181112 -389.4758 -389.4758 30.552996 11.614933 14.082121 65.961935 -389.4758 0 1181200 -389.47596 -389.47596 -0.37138884 0.22076701 -1.0361568 -0.29877677 -389.47596 0 1181300 -389.47596 -389.47596 0.15225812 0.18725045 -0.15309595 0.42261987 -389.47596 0 1181400 -389.47596 -389.47596 -0.068062283 -0.15336498 -0.10026183 0.049439962 -389.47596 0 1181500 -389.47596 -389.47596 -0.043378348 -0.060341503 -0.01649532 -0.05329822 -389.47596 0 1181600 -389.47596 -389.47596 -0.00014997874 -1.1355274e-05 -0.00043031737 -8.2635581e-06 -389.47596 0 1181700 -389.47596 -389.47596 -2.2586502e-09 -3.9243911e-07 -1.203882e-07 5.0605136e-07 -389.47596 0 1181800 -389.47596 -389.47596 -1.0733807e-09 3.2707345e-09 -5.7005121e-09 -7.9036455e-10 -389.47596 0 1181814 -389.47596 -389.47596 2.6155904e-09 1.0413528e-08 -5.8539997e-09 3.2872428e-09 -389.47596 0 Loop time of 0.784189 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475802469 -389.475962558 -389.475962558 Force two-norm initial, final = 0.0928175 1.55805e-11 Force max component initial, final = 0.0794361 1.25416e-11 Final line search alpha, max atom move = 1 1.25416e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67534 | 0.67534 | 0.67534 | 0.0 | 86.12 Neigh | 0.01639 | 0.01639 | 0.01639 | 0.0 | 2.09 Comm | 0.021908 | 0.021908 | 0.021908 | 0.0 | 2.79 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.06957 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1181814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181814 -389.43752 -389.43752 79.572599 48.354485 25.058875 165.30444 -389.43752 0 1181900 -389.43804 -389.43804 2.6062225 0.34189436 -2.1245226 9.6012957 -389.43804 0 1182000 -389.43805 -389.43805 1.4290282 2.8816621 -0.0025582835 1.4079809 -389.43805 0 1182100 -389.43805 -389.43805 1.48713 0.080020134 3.0173842 1.3639857 -389.43805 0 1182200 -389.43805 -389.43805 -0.047025028 -0.18483275 -0.053318805 0.097076472 -389.43805 0 1182300 -389.43805 -389.43805 0.11907182 0.15926412 0.12442853 0.073522801 -389.43805 0 1182366 -389.43805 -389.43805 0.00035843423 -0.043248674 0.036288527 0.0080354495 -389.43805 0 Loop time of 0.624926 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437516913 -389.438050003 -389.438050003 Force two-norm initial, final = 0.220657 7.16248e-05 Force max component initial, final = 0.199082 5.20932e-05 Final line search alpha, max atom move = 1 5.20932e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52391 | 0.52391 | 0.52391 | 0.0 | 83.84 Neigh | 0.029381 | 0.029381 | 0.029381 | 0.0 | 4.70 Comm | 0.017956 | 0.017956 | 0.017956 | 0.0 | 2.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.10 Other | | 0.05297 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1182366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182366 -389.38974 -389.38974 120.9217 83.425139 30.959233 248.38073 -389.38974 0 1182400 -389.39065 -389.39065 -48.365419 -15.045124 -84.547263 -45.50387 -389.39065 0 1182500 -389.39075 -389.39075 -0.21649663 -0.76507177 0.13190523 -0.016323364 -389.39075 0 1182600 -389.39075 -389.39075 -0.49273831 -0.48305755 -0.62823484 -0.36692254 -389.39075 0 1182700 -389.39075 -389.39075 -0.86759022 -0.65154139 -0.75574471 -1.1954846 -389.39075 0 1182800 -389.39075 -389.39075 0.0076968548 0.057615741 -0.11692939 0.082404213 -389.39075 0 1182900 -389.39075 -389.39075 -0.00073105572 -0.0021366452 -0.00080896453 0.00075244253 -389.39075 0 1183000 -389.39075 -389.39075 0.0023786784 0.0024445794 0.0044468401 0.00024461575 -389.39075 0 1183018 -389.39075 -389.39075 -5.9364679e-05 -1.0979716e-05 -0.00064116901 0.00047405469 -389.39075 0 Loop time of 0.745137 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389741238 -389.390754183 -389.390754183 Force two-norm initial, final = 0.329824 1.30051e-06 Force max component initial, final = 0.299172 7.72523e-07 Final line search alpha, max atom move = 1 7.72523e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6351 | 0.6351 | 0.6351 | 0.0 | 85.23 Neigh | 0.023332 | 0.023332 | 0.023332 | 0.0 | 3.13 Comm | 0.021014 | 0.021014 | 0.021014 | 0.0 | 2.82 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.06486 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1183018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183018 -389.33832 -389.33832 153.17258 114.07471 32.962393 312.48063 -389.33832 0 1183100 -389.33973 -389.33973 11.437012 17.049651 6.8336328 10.427751 -389.33973 0 1183200 -389.3398 -389.3398 -0.36268386 -0.39586699 -0.47812046 -0.21406412 -389.3398 0 1183300 -389.3398 -389.3398 0.031288997 0.17314959 -0.048316543 -0.030966052 -389.3398 0 1183400 -389.3398 -389.3398 0.13562352 0.058572398 0.21796467 0.13033349 -389.3398 0 1183433 -389.3398 -389.3398 5.0406712e-05 0.0017130064 -0.0033928021 0.0018310158 -389.3398 0 Loop time of 0.475221 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 = -389.338321035 -389.339796802 -389.339796802 Force two-norm initial, final = 0.414872 2.26893e-05 Force max component initial, final = 0.376456 5.48287e-06 Final line search alpha, max atom move = 1 5.48287e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38671 | 0.38671 | 0.38671 | 0.0 | 81.38 Neigh | 0.034339 | 0.034339 | 0.034339 | 0.0 | 7.23 Comm | 0.014293 | 0.014293 | 0.014293 | 0.0 | 3.01 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.09 Other | | 0.03933 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1183433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183433 -389.28883 -389.28883 174.58534 136.8903 32.426889 354.43881 -389.28883 0 1183500 -389.29051 -389.29051 -4.156279 -18.786224 2.2933231 4.0240641 -389.29051 0 1183600 -389.29062 -389.29062 5.1706384 6.6892696 4.9550395 3.8676063 -389.29062 0 1183700 -389.29062 -389.29062 0.12297184 1.1803626 -0.17492322 -0.63652385 -389.29062 0 1183800 -389.29062 -389.29062 1.2995639 1.1982622 0.81000263 1.8904268 -389.29062 0 1183853 -389.29062 -389.29062 -0.0064843615 0.015772503 -0.0079839316 -0.027241656 -389.29062 0 Loop time of 0.47697 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288827688 -389.29062219 -389.29062219 Force two-norm initial, final = 0.470839 6.19135e-05 Force max component initial, final = 0.427119 3.28235e-05 Final line search alpha, max atom move = 1 3.28235e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38893 | 0.38893 | 0.38893 | 0.0 | 81.54 Neigh | 0.033996 | 0.033996 | 0.033996 | 0.0 | 7.13 Comm | 0.014445 | 0.014445 | 0.014445 | 0.0 | 3.03 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.09 Other | | 0.03908 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1183853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183853 -389.24584 -389.24584 182.93193 147.87393 30.413327 370.50853 -389.24584 0 1183900 -389.24747 -389.24747 8.1388338 1.5499548 15.615191 7.2513552 -389.24747 0 1184000 -389.24769 -389.24769 -1.3699018 -2.3265716 -1.0831861 -0.69994779 -389.24769 0 1184100 -389.24769 -389.24769 -1.2290323 -1.2426039 -1.1064666 -1.3380264 -389.24769 0 1184200 -389.24769 -389.24769 -0.00063062322 0.00090857284 -0.00067031091 -0.0021301316 -389.24769 0 1184300 -389.24769 -389.24769 -1.8270024e-05 -0.0007564804 -0.00031638046 0.0010180508 -389.24769 0 1184400 -389.24769 -389.24769 -1.0416661e-07 1.2124705e-05 1.5468361e-06 -1.3984041e-05 -389.24769 0 1184500 -389.24769 -389.24769 3.6682271e-08 4.2887085e-08 4.6973352e-08 2.0186378e-08 -389.24769 0 1184600 -389.24769 -389.24769 5.1415288e-10 6.9881111e-11 -2.3013542e-10 1.702713e-09 -389.24769 0 1184611 -389.24769 -389.24769 -1.6732793e-09 -2.0004961e-09 -1.9352292e-09 -1.0841126e-09 -389.24769 0 Loop time of 0.881919 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245840551 -389.247693972 -389.247693972 Force two-norm initial, final = 0.491896 4.71231e-12 Force max component initial, final = 0.446627 2.41207e-12 Final line search alpha, max atom move = 1 2.41207e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74113 | 0.74113 | 0.74113 | 0.0 | 84.04 Neigh | 0.038907 | 0.038907 | 0.038907 | 0.0 | 4.41 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 2.87 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.07553 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1184611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184611 -389.21238 -389.21238 176.28629 142.8349 27.86375 358.16021 -389.21238 0 1184700 -389.21391 -389.21391 -25.810492 -8.4721646 -15.641525 -53.317787 -389.21391 0 1184800 -389.21398 -389.21398 -0.0077977352 -0.15400862 0.1143916 0.016223807 -389.21398 0 1184900 -389.21398 -389.21398 -0.0067283031 -0.0077290955 -0.0059501352 -0.0065056786 -389.21398 0 1185000 -389.21398 -389.21398 -5.5260349e-07 -7.3036952e-07 -3.8940251e-07 -5.3803843e-07 -389.21398 0 1185100 -389.21398 -389.21398 -1.0438973e-08 -1.1020755e-08 -1.1190091e-08 -9.1060729e-09 -389.21398 0 1185183 -389.21398 -389.21398 6.6544716e-09 6.7026212e-09 5.5901763e-09 7.6706172e-09 -389.21398 0 Loop time of 0.624744 on 1 procs for 572 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 = -389.212376761 -389.21398055 -389.21398055 Force two-norm initial, final = 0.473495 1.52372e-11 Force max component initial, final = 0.431893 9.2486e-12 Final line search alpha, max atom move = 1 9.2486e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51111 | 0.51111 | 0.51111 | 0.0 | 81.81 Neigh | 0.043926 | 0.043926 | 0.043926 | 0.0 | 7.03 Comm | 0.01871 | 0.01871 | 0.01871 | 0.0 | 2.99 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05031 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1185183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185183 -389.1897 -389.1897 153.59865 118.64025 25.105887 317.04981 -389.1897 0 1185200 -389.19048 -389.19048 22.438727 19.001631 28.257722 20.056829 -389.19048 0 1185300 -389.1908 -389.1908 21.511592 23.778165 15.727626 25.028986 -389.1908 0 1185400 -389.19081 -389.19081 -0.23810481 -0.28119619 -0.31081984 -0.1222984 -389.19081 0 1185500 -389.19081 -389.19081 -0.025497841 -0.02620854 -0.026231161 -0.024053823 -389.19081 0 1185600 -389.19081 -389.19081 0.0049203116 0.0055850762 0.0038249057 0.005350953 -389.19081 0 1185700 -389.19081 -389.19081 7.0264144e-06 1.2400888e-06 1.1093522e-05 8.7456323e-06 -389.19081 0 1185800 -389.19081 -389.19081 1.1800139e-06 9.8651814e-07 1.3011738e-06 1.2523497e-06 -389.19081 0 1185900 -389.19081 -389.19081 -4.0950369e-08 -4.2492392e-08 -6.043827e-08 -1.9920443e-08 -389.19081 0 1185909 -389.19081 -389.19081 5.2286656e-09 3.5432227e-09 6.2047171e-09 5.938057e-09 -389.19081 0 Loop time of 0.811697 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.189699925 -389.190807712 -389.190807712 Force two-norm initial, final = 0.414185 1.30202e-11 Force max component initial, final = 0.382452 7.48844e-12 Final line search alpha, max atom move = 1 7.48844e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68654 | 0.68654 | 0.68654 | 0.0 | 84.58 Neigh | 0.031427 | 0.031427 | 0.031427 | 0.0 | 3.87 Comm | 0.02331 | 0.02331 | 0.02331 | 0.0 | 2.87 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.09 Other | | 0.06947 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1185909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185909 -389.17764 -389.17764 118.1237 77.290007 22.753611 254.32747 -389.17764 0 1186000 -389.17821 -389.17821 -1.8515781 -1.8865757 -2.1383745 -1.5297841 -389.17821 0 1186100 -389.17821 -389.17821 -0.26806622 -0.3582841 -0.19822594 -0.24768863 -389.17821 0 1186200 -389.17821 -389.17821 0.039719403 0.040034559 0.039202522 0.039921126 -389.17821 0 1186300 -389.17821 -389.17821 0.0039573147 0.0042377751 0.0028178983 0.0048162708 -389.17821 0 1186400 -389.17821 -389.17821 5.0576222e-06 1.0332496e-05 1.0615077e-05 -5.7747058e-06 -389.17821 0 1186500 -389.17821 -389.17821 1.3175259e-08 -1.5816149e-07 1.072924e-07 9.0394875e-08 -389.17821 0 1186554 -389.17821 -389.17821 7.3725496e-09 9.4898282e-09 9.4512602e-09 3.1765604e-09 -389.17821 0 Loop time of 0.703847 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177641991 -389.178212901 -389.178212901 Force two-norm initial, final = 0.324185 1.73736e-11 Force max component initial, final = 0.306884 1.1453e-11 Final line search alpha, max atom move = 1 1.1453e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5902 | 0.5902 | 0.5902 | 0.0 | 83.85 Neigh | 0.032838 | 0.032838 | 0.032838 | 0.0 | 4.67 Comm | 0.020491 | 0.020491 | 0.020491 | 0.0 | 2.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.10 Other | | 0.05952 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186554 -389.17543 -389.17543 75.692742 25.9746 21.876414 179.22721 -389.17543 0 1186600 -389.17559 -389.17559 5.167236 8.9049618 7.0341624 -0.43741624 -389.17559 0 1186700 -389.17561 -389.17561 4.2335754 7.1504314 5.1178121 0.43248284 -389.17561 0 1186800 -389.17562 -389.17562 3.2232662 3.9382461 0.18533142 5.5462212 -389.17562 0 1186900 -389.17562 -389.17562 1.6493707 3.1977227 -0.75341399 2.5038034 -389.17562 0 1187000 -389.17563 -389.17563 2.1868979 2.5610033 2.7069734 1.2927172 -389.17563 0 1187100 -389.17563 -389.17563 0.30788639 0.30477171 0.011981104 0.60690635 -389.17563 0 1187200 -389.17563 -389.17563 0.14909277 -0.045761618 0.085825233 0.40721469 -389.17563 0 1187300 -389.17563 -389.17563 -0.013014947 -0.041713196 0.029756436 -0.027088081 -389.17563 0 1187400 -389.17563 -389.17563 -9.3494479e-06 -0.00011091982 -9.5117771e-05 0.00017798925 -389.17563 0 1187500 -389.17563 -389.17563 -2.3728911e-08 4.0494195e-09 -6.5301807e-08 -9.9343456e-09 -389.17563 0 1187600 -389.17563 -389.17563 2.1518516e-09 7.351482e-09 -7.0972984e-09 6.2013712e-09 -389.17563 0 1187700 -389.17563 -389.17563 5.4423538e-10 1.6514042e-09 7.7175727e-10 -7.9045534e-10 -389.17563 0 1187708 -389.17563 -389.17563 6.3627023e-10 -7.4831404e-10 2.0413369e-09 6.1578781e-10 -389.17563 0 Loop time of 1.27031 on 1 procs for 1154 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175429311 -389.175625712 -389.175625712 Force two-norm initial, final = 0.221073 3.09443e-12 Force max component initial, final = 0.216314 2.46425e-12 Final line search alpha, max atom move = 1 2.46425e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 85.87 Neigh | 0.031424 | 0.031424 | 0.031424 | 0.0 | 2.47 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 2.82 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.10 Other | | 0.1107 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1187708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187708 -389.1823 -389.1823 31.79444 -26.707864 23.015282 99.075902 -389.1823 0 1187800 -389.18238 -389.18238 -0.12739257 -0.90627186 0.33595522 0.18813892 -389.18238 0 1187900 -389.18238 -389.18238 0.3616527 0.12630934 0.68002381 0.27862497 -389.18238 0 1188000 -389.18238 -389.18238 -0.038654133 0.1345669 -0.15416296 -0.096366336 -389.18238 0 1188100 -389.18238 -389.18238 -0.0014208744 -0.0006323433 -0.00020270211 -0.0034275777 -389.18238 0 1188162 -389.18238 -389.18238 -2.8881693e-05 -0.00017665664 0.000130844 -4.083243e-05 -389.18238 0 Loop time of 0.467624 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 = -389.182298546 -389.182383962 -389.182383962 Force two-norm initial, final = 0.130399 2.82441e-07 Force max component initial, final = 0.119594 2.13266e-07 Final line search alpha, max atom move = 1 2.13266e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40173 | 0.40173 | 0.40173 | 0.0 | 85.91 Neigh | 0.011926 | 0.011926 | 0.011926 | 0.0 | 2.55 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 2.78 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.09 Other | | 0.04042 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1188162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188162 -389.19761 -389.19761 -9.2171613 -73.627098 25.576707 20.398907 -389.19761 0 1188200 -389.19783 -389.19783 -2.0593912 -4.1322828 2.3272003 -4.3730911 -389.19783 0 1188300 -389.19783 -389.19783 1.1332388 0.63976074 1.3470393 1.4129163 -389.19783 0 1188400 -389.19783 -389.19783 -0.074695766 -0.20012107 0.087614139 -0.11158036 -389.19783 0 1188500 -389.19783 -389.19783 -0.0045431418 0.027961013 -0.01797898 -0.023611459 -389.19783 0 1188600 -389.19783 -389.19783 0.00012973419 0.00021083039 0.00021613982 -3.7767649e-05 -389.19783 0 1188700 -389.19783 -389.19783 1.3175682e-06 2.7240853e-06 -2.2776328e-06 3.5062521e-06 -389.19783 0 1188800 -389.19783 -389.19783 4.2164317e-08 -3.03492e-07 1.3230748e-07 2.9767747e-07 -389.19783 0 1188877 -389.19783 -389.19783 5.952709e-10 -2.8566743e-09 -3.2683333e-09 7.9108203e-09 -389.19783 0 Loop time of 0.765302 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197612207 -389.197832196 -389.197832196 Force two-norm initial, final = 0.109792 2.32983e-11 Force max component initial, final = 0.0888781 9.54888e-12 Final line search alpha, max atom move = 1 9.54888e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66332 | 0.66332 | 0.66332 | 0.0 | 86.67 Neigh | 0.011597 | 0.011597 | 0.011597 | 0.0 | 1.52 Comm | 0.021073 | 0.021073 | 0.021073 | 0.0 | 2.75 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.10 Other | | 0.06836 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1188877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188877 -389.22063 -389.22063 -44.778309 -110.60671 27.917853 -51.646066 -389.22063 0 1188900 -389.2211 -389.2211 31.27786 17.683049 46.99596 29.15457 -389.2211 0 1189000 -389.22112 -389.22112 1.3759653 0.98329149 1.493413 1.6511913 -389.22112 0 1189100 -389.22113 -389.22113 0.13716025 0.18756235 -0.19324328 0.41716168 -389.22113 0 1189200 -389.22113 -389.22113 0.17029284 -0.22737549 0.46946867 0.26878533 -389.22113 0 1189300 -389.22113 -389.22113 0.027278554 3.1761256e-05 0.023104727 0.058699173 -389.22113 0 1189400 -389.22113 -389.22113 0.0039481495 0.0040694214 0.0047013852 0.0030736419 -389.22113 0 1189449 -389.22113 -389.22113 -1.559666e-05 -0.00033402757 0.00028189325 5.3443398e-06 -389.22113 0 Loop time of 0.617772 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220632117 -389.221125855 -389.221125855 Force two-norm initial, final = 0.166352 5.30468e-07 Force max component initial, final = 0.133511 4.0322e-07 Final line search alpha, max atom move = 1 4.0322e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5376 | 0.5376 | 0.5376 | 0.0 | 87.02 Neigh | 0.0068126 | 0.0068126 | 0.0068126 | 0.0 | 1.10 Comm | 0.017071 | 0.017071 | 0.017071 | 0.0 | 2.76 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.10 Other | | 0.05553 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1189449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189449 -389.25012 -389.25012 -72.903131 -134.8985 28.957933 -112.76883 -389.25012 0 1189500 -389.25087 -389.25087 -1.4556324 -1.6919492 -1.3839228 -1.2910253 -389.25087 0 1189600 -389.25089 -389.25089 0.12499739 -0.0054399042 -0.22665182 0.60708391 -389.25089 0 1189700 -389.25089 -389.25089 0.053606612 -0.019047199 -0.0719503 0.25181733 -389.25089 0 1189800 -389.25089 -389.25089 0.075692821 0.042888168 0.14047453 0.043715765 -389.25089 0 1189900 -389.25089 -389.25089 0.0015070105 0.0061610072 -0.0013462119 -0.00029376381 -389.25089 0 1189969 -389.25089 -389.25089 -0.0013667205 -0.0032916552 -0.0010229394 0.00021443305 -389.25089 0 Loop time of 0.585831 on 1 procs for 520 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 = -389.250121873 -389.250890036 -389.250890036 Force two-norm initial, final = 0.230231 4.20116e-06 Force max component initial, final = 0.162815 3.9729e-06 Final line search alpha, max atom move = 1 3.9729e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50403 | 0.50403 | 0.50403 | 0.0 | 86.04 Neigh | 0.012482 | 0.012482 | 0.012482 | 0.0 | 2.13 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 2.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.10 Other | | 0.05213 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1189969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189969 -389.28398 -389.28398 -90.78709 -143.47378 28.476857 -157.36435 -389.28398 0 1190000 -389.28484 -389.28484 5.854928 9.7622249 1.571184 6.231375 -389.28484 0 1190100 -389.2849 -389.2849 0.38954463 0.28994896 0.60042935 0.2782556 -389.2849 0 1190200 -389.28491 -389.28491 0.47650834 0.5906009 -0.010422954 0.84934707 -389.28491 0 1190300 -389.28491 -389.28491 0.44867709 0.98961041 -0.0046768319 0.36109768 -389.28491 0 1190400 -389.28491 -389.28491 0.028161376 0.03742476 -0.0036086361 0.050668004 -389.28491 0 1190500 -389.28491 -389.28491 -0.00043883403 -0.0011620124 -0.00071545356 0.00056096386 -389.28491 0 1190600 -389.28491 -389.28491 -2.0897856e-06 4.3052962e-05 -2.392823e-05 -2.5394088e-05 -389.28491 0 1190700 -389.28491 -389.28491 -3.5187926e-06 -3.3656364e-06 -4.4303434e-06 -2.760398e-06 -389.28491 0 1190787 -389.28491 -389.28491 -3.3308512e-09 -6.7846326e-10 -4.8554972e-09 -4.4585931e-09 -389.28491 0 Loop time of 0.884313 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 = -389.28398496 -389.284905674 -389.284905674 Force two-norm initial, final = 0.273569 9.75297e-12 Force max component initial, final = 0.189898 5.85727e-12 Final line search alpha, max atom move = 1 5.85727e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76921 | 0.76921 | 0.76921 | 0.0 | 86.98 Neigh | 0.010691 | 0.010691 | 0.010691 | 0.0 | 1.21 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 2.77 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.09 Other | | 0.07889 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1190787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190787 -389.31912 -389.31912 -96.587042 -135.43213 27.020714 -181.34971 -389.31912 0 1190800 -389.31984 -389.31984 -6.5804223 -33.701678 19.964021 -6.0036104 -389.31984 0 1190900 -389.32001 -389.32001 2.5203466 0.47744228 5.2414535 1.8421441 -389.32001 0 1191000 -389.32001 -389.32001 0.480196 0.87989345 0.12954745 0.43114711 -389.32001 0 1191100 -389.32001 -389.32001 0.31088298 0.15319711 0.43834261 0.34110922 -389.32001 0 1191200 -389.32001 -389.32001 -0.0028042584 -0.018020331 0.020910672 -0.011303117 -389.32001 0 1191300 -389.32001 -389.32001 0.00015881674 0.0014064218 -0.00017589954 -0.00075407206 -389.32001 0 1191306 -389.32001 -389.32001 8.552668e-05 -0.00025749362 7.0428863e-05 0.0004436448 -389.32001 0 Loop time of 0.569758 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 = -389.319124325 -389.320014366 -389.320014366 Force two-norm initial, final = 0.287542 1.10699e-06 Force max component initial, final = 0.218801 5.35274e-07 Final line search alpha, max atom move = 1 5.35274e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48751 | 0.48751 | 0.48751 | 0.0 | 85.56 Neigh | 0.015358 | 0.015358 | 0.015358 | 0.0 | 2.70 Comm | 0.016137 | 0.016137 | 0.016137 | 0.0 | 2.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.10 Other | | 0.05006 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191306 -389.35157 -389.35157 -90.876531 -114.19524 25.68603 -184.12038 -389.35157 0 1191400 -389.35225 -389.35225 -25.307707 -25.009009 -30.990001 -19.92411 -389.35225 0 1191500 -389.35227 -389.35227 0.013462461 -0.17322774 0.17018574 0.043429384 -389.35227 0 1191600 -389.35227 -389.35227 -0.043312095 -0.15340231 -0.019672048 0.043138072 -389.35227 0 1191700 -389.35227 -389.35227 0.061792814 0.064829224 0.06403076 0.056518457 -389.35227 0 1191800 -389.35227 -389.35227 0.00087620312 0.0008208376 0.0011475645 0.00066020728 -389.35227 0 1191900 -389.35227 -389.35227 6.4951782e-05 0.00012745361 4.0598546e-05 2.6803185e-05 -389.35227 0 1192000 -389.35227 -389.35227 3.2837975e-08 1.002296e-07 5.9281668e-08 -6.0997343e-08 -389.35227 0 1192100 -389.35227 -389.35227 -1.4444616e-09 -1.0893585e-09 -3.0280694e-09 -2.1595693e-10 -389.35227 0 1192132 -389.35227 -389.35227 -1.1590484e-09 -2.4222497e-10 -3.1915589e-09 -4.3361395e-11 -389.35227 0 Loop time of 0.932177 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 = -389.351568366 -389.352265497 -389.352265497 Force two-norm initial, final = 0.272862 5.89852e-12 Force max component initial, final = 0.222101 3.84875e-12 Final line search alpha, max atom move = 1 3.84875e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79267 | 0.79267 | 0.79267 | 0.0 | 85.03 Neigh | 0.029993 | 0.029993 | 0.029993 | 0.0 | 3.22 Comm | 0.026518 | 0.026518 | 0.026518 | 0.0 | 2.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.08194 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 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 : 1192132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192132 -389.37687 -389.37687 -74.910013 -85.247188 26.129796 -165.61265 -389.37687 0 1192200 -389.37728 -389.37728 9.0877068 9.3302761 16.381396 1.551448 -389.37728 0 1192300 -389.37729 -389.37729 0.015546732 0.43867767 -0.071765921 -0.32027156 -389.37729 0 1192400 -389.37729 -389.37729 -0.078014727 -0.026011963 -0.34199109 0.13395887 -389.37729 0 1192500 -389.37729 -389.37729 0.26293072 0.17017533 0.32043151 0.29818534 -389.37729 0 1192600 -389.37729 -389.37729 0.036429688 0.036035626 0.035454181 0.037799257 -389.37729 0 1192700 -389.37729 -389.37729 0.0066688399 0.0078179401 0.0083665154 0.0038220641 -389.37729 0 1192800 -389.37729 -389.37729 0.00040535634 -0.00017198193 -0.0011271822 0.0025152331 -389.37729 0 1192900 -389.37729 -389.37729 -2.9839111e-08 7.5181917e-06 8.7207025e-06 -1.6328412e-05 -389.37729 0 1193000 -389.37729 -389.37729 -3.5031176e-08 -5.882652e-08 1.5170747e-09 -4.7784084e-08 -389.37729 0 1193034 -389.37729 -389.37729 1.2183186e-09 -2.0734879e-09 1.0365764e-09 4.6918675e-09 -389.37729 0 Loop time of 0.979339 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 = -389.376870875 -389.377288321 -389.377288321 Force two-norm initial, final = 0.232802 6.79389e-12 Force max component initial, final = 0.199741 5.65907e-12 Final line search alpha, max atom move = 1 5.65907e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84279 | 0.84279 | 0.84279 | 0.0 | 86.06 Neigh | 0.019981 | 0.019981 | 0.019981 | 0.0 | 2.04 Comm | 0.027617 | 0.027617 | 0.027617 | 0.0 | 2.82 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.10 Other | | 0.0878 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193034 -389.39067 -389.39067 -50.909018 -55.176714 30.259729 -127.81007 -389.39067 0 1193100 -389.39081 -389.39081 13.037062 23.086089 10.126524 5.8985715 -389.39081 0 1193200 -389.39083 -389.39083 -0.14398405 0.47915481 0.75567288 -1.6667798 -389.39083 0 1193300 -389.39083 -389.39083 -0.097973883 -0.25767431 -0.15933561 0.12308827 -389.39083 0 1193400 -389.39083 -389.39083 -0.097458597 0.18154332 -0.11243381 -0.3614853 -389.39083 0 1193500 -389.39083 -389.39083 -0.087131583 -0.16725145 0.053008722 -0.14715202 -389.39083 0 1193600 -389.39083 -389.39083 -0.03424238 -0.036618611 -0.035779523 -0.030329007 -389.39083 0 1193700 -389.39083 -389.39083 -0.0068425631 0.012464492 -0.0083961758 -0.024596005 -389.39083 0 1193800 -389.39083 -389.39083 -0.0012299027 -0.0013057704 -0.0013467521 -0.0010371856 -389.39083 0 1193900 -389.39083 -389.39083 1.4272416e-08 -3.8551383e-06 1.5981342e-06 2.2998214e-06 -389.39083 0 1193969 -389.39083 -389.39083 -1.2465569e-09 -1.323626e-09 5.188405e-10 -2.9348853e-09 -389.39083 0 Loop time of 0.993043 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390668604 -389.390827139 -389.390827139 Force two-norm initial, final = 0.173822 1.12718e-11 Force max component initial, final = 0.154127 3.53943e-12 Final line search alpha, max atom move = 1 3.53943e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85798 | 0.85798 | 0.85798 | 0.0 | 86.40 Neigh | 0.017369 | 0.017369 | 0.017369 | 0.0 | 1.75 Comm | 0.027903 | 0.027903 | 0.027903 | 0.0 | 2.81 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.10 Other | | 0.08864 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1193969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193969 -389.38931 -389.38931 -21.555184 -30.483421 39.301898 -73.484028 -389.38931 0 1194000 -389.38933 -389.38933 2.7939284 0.74391899 3.6960735 3.9417926 -389.38933 0 1194100 -389.38934 -389.38934 0.70967611 1.0980225 0.89077381 0.14023203 -389.38934 0 1194200 -389.38934 -389.38934 0.3352943 0.28366372 0.5193909 0.20282829 -389.38934 0 1194300 -389.38934 -389.38934 0.19179915 0.079233014 0.12681813 0.36934631 -389.38934 0 1194400 -389.38934 -389.38934 -0.0123645 -0.024274027 -0.012520751 -0.00029872246 -389.38934 0 1194500 -389.38934 -389.38934 2.9013158e-05 2.8290724e-05 -6.2435146e-05 0.0001211839 -389.38934 0 1194600 -389.38934 -389.38934 3.2361918e-08 1.0430014e-07 9.5396581e-08 -1.0261097e-07 -389.38934 0 1194700 -389.38934 -389.38934 5.7249257e-10 2.3108659e-09 3.4970652e-09 -4.0904534e-09 -389.38934 0 1194753 -389.38934 -389.38934 -9.2883025e-10 -1.9325803e-09 -1.7367007e-09 8.8279025e-10 -389.38934 0 Loop time of 0.861982 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389305597 -389.389339098 -389.389339098 Force two-norm initial, final = 0.107739 4.46796e-12 Force max component initial, final = 0.088607 2.33028e-12 Final line search alpha, max atom move = 1 2.33028e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75203 | 0.75203 | 0.75203 | 0.0 | 87.24 Neigh | 0.0055628 | 0.0055628 | 0.0055628 | 0.0 | 0.65 Comm | 0.023985 | 0.023985 | 0.023985 | 0.0 | 2.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.10 Other | | 0.07938 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194753 -389.37051 -389.37051 12.97391 -10.245969 52.863011 -3.6953112 -389.37051 0 1194800 -389.37066 -389.37066 -2.3059763 -5.2506429 -1.3766199 -0.29066597 -389.37066 0 1194900 -389.37066 -389.37066 -0.698658 -1.2078377 -0.072883257 -0.81525304 -389.37066 0 1195000 -389.37066 -389.37066 -0.29263803 -0.28407089 -0.09264346 -0.50119974 -389.37066 0 1195100 -389.37066 -389.37066 -0.12465399 -0.10273373 -0.030072666 -0.24115557 -389.37066 0 1195200 -389.37066 -389.37066 -0.0009090118 -0.00066797561 -0.0016184554 -0.00044060442 -389.37066 0 1195300 -389.37066 -389.37066 -1.0533789e-06 1.1390027e-05 1.7612551e-06 -1.6311419e-05 -389.37066 0 1195400 -389.37066 -389.37066 3.5501078e-06 4.1473755e-06 -1.0145041e-06 7.517452e-06 -389.37066 0 1195500 -389.37066 -389.37066 -3.6306301e-09 -3.9646783e-09 -2.9830657e-08 2.2903445e-08 -389.37066 0 1195576 -389.37066 -389.37066 -1.7024584e-09 -4.2879762e-09 5.079231e-10 -1.3273221e-09 -389.37066 0 Loop time of 0.874017 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37050704 -389.370656419 -389.370656419 Force two-norm initial, final = 0.0790468 6.90443e-12 Force max component initial, final = 0.0637399 5.17066e-12 Final line search alpha, max atom move = 1 5.17066e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76326 | 0.76326 | 0.76326 | 0.0 | 87.33 Neigh | 0.0057106 | 0.0057106 | 0.0057106 | 0.0 | 0.65 Comm | 0.024327 | 0.024327 | 0.024327 | 0.0 | 2.78 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.10 Other | | 0.07965 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1195576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195576 -389.33391 -389.33391 54.830978 12.358821 69.445681 82.688433 -389.33391 0 1195600 -389.3345 -389.3345 11.151639 -10.317804 29.983254 13.789468 -389.3345 0 1195700 -389.33453 -389.33453 0.053587758 0.12756921 -0.044364775 0.077558842 -389.33453 0 1195800 -389.33453 -389.33453 0.076778419 -0.048995688 0.099491921 0.17983902 -389.33453 0 1195900 -389.33453 -389.33453 0.013670193 -0.024668774 0.025398222 0.04028113 -389.33453 0 1195922 -389.33453 -389.33453 0.0040529233 0.0052158205 0.00057871701 0.0063642323 -389.33453 0 Loop time of 0.369713 on 1 procs for 346 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 = -389.333909566 -389.334528947 -389.334528947 Force two-norm initial, final = 0.154979 1.21124e-05 Force max component initial, final = 0.0997053 7.67408e-06 Final line search alpha, max atom move = 1 7.67408e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31754 | 0.31754 | 0.31754 | 0.0 | 85.89 Neigh | 0.0091484 | 0.0091484 | 0.0091484 | 0.0 | 2.47 Comm | 0.010391 | 0.010391 | 0.010391 | 0.0 | 2.81 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.10 Other | | 0.03218 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1195922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195922 -389.28141 -389.28141 105.64305 47.800792 86.952693 182.17568 -389.28141 0 1196000 -389.28295 -389.28295 -3.8085939 -1.8042547 -5.6170727 -4.0044542 -389.28295 0 1196100 -389.28297 -389.28297 -0.53907984 -0.4121964 -0.38916579 -0.81587733 -389.28297 0 1196200 -389.28297 -389.28297 0.0019327952 0.04899258 -0.036758361 -0.0064358327 -389.28297 0 1196300 -389.28297 -389.28297 -0.0042797242 -0.004065871 -0.0070704027 -0.001702899 -389.28297 0 1196400 -389.28297 -389.28297 -0.0025169211 -0.0042891738 -0.0034714519 0.00020986246 -389.28297 0 1196500 -389.28297 -389.28297 -2.1470781e-06 -1.9549293e-06 -4.374922e-05 3.9262915e-05 -389.28297 0 1196600 -389.28297 -389.28297 -6.3235317e-08 -1.3029442e-08 -4.7465203e-08 -1.2921131e-07 -389.28297 0 1196634 -389.28297 -389.28297 -1.7286182e-09 -4.4585761e-09 5.32537e-11 -7.8053221e-10 -389.28297 0 Loop time of 0.758348 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281411864 -389.282967608 -389.282967608 Force two-norm initial, final = 0.278086 1.87154e-11 Force max component initial, final = 0.219692 5.37855e-12 Final line search alpha, max atom move = 1 5.37855e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65246 | 0.65246 | 0.65246 | 0.0 | 86.04 Neigh | 0.017204 | 0.017204 | 0.017204 | 0.0 | 2.27 Comm | 0.021181 | 0.021181 | 0.021181 | 0.0 | 2.79 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.10 Other | | 0.06662 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1196634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196634 -389.21756 -389.21756 161.7815 95.415066 102.7735 287.15593 -389.21756 0 1196700 -389.22048 -389.22048 7.2917858 9.2684104 8.2230586 4.3838883 -389.22048 0 1196800 -389.22056 -389.22056 9.4456191 12.607341 9.4183041 6.3112118 -389.22056 0 1196900 -389.22056 -389.22056 1.7796685 2.0715323 1.7836233 1.4838499 -389.22056 0 1197000 -389.22056 -389.22056 -0.49131057 -1.2854719 -0.90256823 0.71410845 -389.22056 0 1197100 -389.22056 -389.22056 0.007616102 0.032183624 -0.0050729934 -0.0042623248 -389.22056 0 1197129 -389.22056 -389.22056 -0.12167004 -0.13261041 -0.11865744 -0.11374228 -389.22056 0 Loop time of 0.55591 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217555666 -389.220563195 -389.220563195 Force two-norm initial, final = 0.4165 0.000259621 Force max component initial, final = 0.34637 0.000160032 Final line search alpha, max atom move = 1 0.000160032 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4597 | 0.4597 | 0.4597 | 0.0 | 82.69 Neigh | 0.031642 | 0.031642 | 0.031642 | 0.0 | 5.69 Comm | 0.016428 | 0.016428 | 0.016428 | 0.0 | 2.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.10 Other | | 0.04751 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1197129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197129 -389.14937 -389.14937 217.72383 151.11754 113.91482 388.13915 -389.14937 0 1197200 -389.15414 -389.15414 17.631213 7.745942 26.102973 19.044724 -389.15414 0 1197300 -389.15425 -389.15425 -0.096612502 0.30063779 -0.40900862 -0.18146667 -389.15425 0 1197400 -389.15426 -389.15426 0.15814318 0.68345203 -0.37258522 0.16356274 -389.15426 0 1197500 -389.15426 -389.15426 0.0071210802 0.00075210942 0.01516993 0.0054412014 -389.15426 0 1197600 -389.15426 -389.15426 6.7873081e-05 6.1245943e-05 8.0018827e-05 6.2354472e-05 -389.15426 0 1197700 -389.15426 -389.15426 9.8824039e-08 1.6064735e-06 -1.01375e-07 -1.2086264e-06 -389.15426 0 1197800 -389.15426 -389.15426 -2.8931367e-08 -4.0513413e-08 -1.1115515e-08 -3.5165175e-08 -389.15426 0 1197900 -389.15426 -389.15426 1.9223249e-09 2.9971858e-09 7.009316e-10 2.0688572e-09 -389.15426 0 1197921 -389.15426 -389.15426 -1.2773762e-08 -1.6266522e-08 -1.4611687e-08 -7.4430786e-09 -389.15426 0 Loop time of 0.894176 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.149369239 -389.154255781 -389.154255781 Force two-norm initial, final = 0.553873 2.79311e-11 Force max component initial, final = 0.468346 1.96398e-11 Final line search alpha, max atom move = 1 1.96398e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73914 | 0.73914 | 0.73914 | 0.0 | 82.66 Neigh | 0.049926 | 0.049926 | 0.049926 | 0.0 | 5.58 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 3.03 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.10 Other | | 0.07699 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1197921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197921 -389.08546 -389.08546 267.58949 210.2548 118.10404 474.40963 -389.08546 0 1198000 -389.09217 -389.09217 4.8972418 -6.4927321 9.4415567 11.742901 -389.09217 0 1198100 -389.09233 -389.09233 0.072029923 1.0282843 -0.2804228 -0.53177172 -389.09233 0 1198200 -389.09233 -389.09233 -0.26338584 0.54998453 -0.60584219 -0.73429987 -389.09233 0 1198300 -389.09233 -389.09233 -0.017783475 0.0089139514 -0.037053133 -0.025211242 -389.09233 0 1198400 -389.09233 -389.09233 0.0026610491 0.0010541216 0.010141234 -0.0032122088 -389.09233 0 1198500 -389.09233 -389.09233 0.0023445231 0.004688161 -0.002062982 0.0044083903 -389.09233 0 1198600 -389.09233 -389.09233 0.0016084361 0.0034140219 9.165109e-05 0.0013196352 -389.09233 0 1198700 -389.09233 -389.09233 -6.2951694e-05 -6.3072652e-05 -6.3578528e-05 -6.2203903e-05 -389.09233 0 1198800 -389.09233 -389.09233 1.0782243e-07 3.5605506e-08 1.9729368e-07 9.0568112e-08 -389.09233 0 1198875 -389.09233 -389.09233 -1.398255e-08 -1.3662201e-08 -1.3856528e-08 -1.4428921e-08 -389.09233 0 Loop time of 1.09909 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085461201 -389.092334454 -389.092334454 Force two-norm initial, final = 0.675194 3.31316e-11 Force max component initial, final = 0.572737 1.74189e-11 Final line search alpha, max atom move = 1 1.74189e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91396 | 0.91396 | 0.91396 | 0.0 | 83.16 Neigh | 0.056956 | 0.056956 | 0.056956 | 0.0 | 5.18 Comm | 0.032283 | 0.032283 | 0.032283 | 0.0 | 2.94 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.09 Other | | 0.09468 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1198875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198875 -389.03421 -389.03421 303.98508 265.40396 113.44171 533.10959 -389.03421 0 1198900 -389.04101 -389.04101 -29.703794 -67.733513 -10.519335 -10.858535 -389.04101 0 1199000 -389.04251 -389.04251 -0.010511932 -1.5556554 0.47705943 1.0470602 -389.04251 0 1199100 -389.04255 -389.04255 1.8390355 4.8629743 -1.0177777 1.6719099 -389.04255 0 1199200 -389.04255 -389.04255 0.13466532 0.2953789 0.08111402 0.027503043 -389.04255 0 1199300 -389.04255 -389.04255 -0.012072831 -0.044668003 0.17538092 -0.16693141 -389.04255 0 1199303 -389.04255 -389.04255 -0.0056322598 0.097643547 -0.018018897 -0.096521429 -389.04255 0 Loop time of 0.506169 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034212207 -389.042552568 -389.042552568 Force two-norm initial, final = 0.762812 0.000170193 Force max component initial, final = 0.644034 0.000118048 Final line search alpha, max atom move = 1 0.000118048 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39599 | 0.39599 | 0.39599 | 0.0 | 78.23 Neigh | 0.052366 | 0.052366 | 0.052366 | 0.0 | 10.35 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 3.17 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.09 Other | | 0.04122 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1199303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199303 -389.05971 -389.05971 -175.49504 -58.145534 -153.61651 -314.72306 -389.05971 0 1199400 -389.06177 -389.06177 -5.8243355 -20.947681 -5.5500012 9.0246757 -389.06177 0 1199500 -389.0618 -389.0618 -0.19996786 1.3784577 -1.1879543 -0.79040693 -389.0618 0 1199600 -389.0618 -389.0618 0.010465897 -0.16164803 0.22842528 -0.035379564 -389.0618 0 1199700 -389.0618 -389.0618 0.00089109351 0.00011469765 0.0010130811 0.0015455018 -389.0618 0 1199800 -389.0618 -389.0618 1.3403886e-05 3.6041768e-05 -5.9589986e-07 4.7657882e-06 -389.0618 0 1199900 -389.0618 -389.0618 1.6624283e-06 1.0058401e-06 3.1435813e-06 8.3786354e-07 -389.0618 0 1200000 -389.0618 -389.0618 4.2615718e-08 1.5561789e-07 -8.2812452e-08 5.5041714e-08 -389.0618 0 1200073 -389.0618 -389.0618 2.57644e-09 4.4082847e-09 2.9515203e-09 3.6951511e-10 -389.0618 0 Loop time of 0.893469 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 = -389.059708911 -389.061797841 -389.061797841 Force two-norm initial, final = 0.438765 1.04822e-11 Force max component initial, final = 0.38051 5.3268e-12 Final line search alpha, max atom move = 1 5.3268e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74258 | 0.74258 | 0.74258 | 0.0 | 83.11 Neigh | 0.046594 | 0.046594 | 0.046594 | 0.0 | 5.21 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 2.95 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.09 Other | | 0.07695 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1200073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200073 -389.01483 -389.01483 301.14624 288.15945 88.143185 527.1361 -389.01483 0 1200100 -389.02149 -389.02149 68.902871 50.613855 105.37941 50.715349 -389.02149 0 1200200 -389.02248 -389.02248 -45.469759 -17.584078 -74.342377 -44.482821 -389.02248 0 1200300 -389.02262 -389.02262 0.52616802 0.40141549 0.3847999 0.79228867 -389.02262 0 1200400 -389.02262 -389.02262 0.37772478 0.44440979 0.39287391 0.29589064 -389.02262 0 1200500 -389.02263 -389.02263 0.31344682 -0.12755818 0.28324675 0.78465191 -389.02263 0 1200600 -389.02263 -389.02263 0.028000789 0.19924571 0.066330999 -0.18157435 -389.02263 0 1200700 -389.02263 -389.02263 0.014321194 0.016771557 0.016023452 0.010168573 -389.02263 0 1200800 -389.02263 -389.02263 -0.0039318805 -0.0049915579 -0.0032965898 -0.0035074937 -389.02263 0 1200900 -389.02263 -389.02263 -4.8709827e-05 -6.1725683e-05 -7.6894633e-05 -7.5091669e-06 -389.02263 0 1201000 -389.02263 -389.02263 7.8477037e-08 6.7531735e-08 8.7536612e-08 8.0362764e-08 -389.02263 0 1201011 -389.02263 -389.02263 -5.5289457e-09 -4.9373382e-10 -7.486881e-09 -8.6062224e-09 -389.02263 0 Loop time of 1.0488 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014829123 -389.022625161 -389.022625161 Force two-norm initial, final = 0.759803 2.23227e-11 Force max component initial, final = 0.637047 1.04002e-11 Final line search alpha, max atom move = 1 1.04002e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87967 | 0.87967 | 0.87967 | 0.0 | 83.87 Neigh | 0.047516 | 0.047516 | 0.047516 | 0.0 | 4.53 Comm | 0.030353 | 0.030353 | 0.030353 | 0.0 | 2.89 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.03 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.10 Other | | 0.08995 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 91 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 : 1201011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201011 -388.9929 -388.9929 297.92378 309.52717 71.973712 512.27047 -388.9929 0 1201100 -388.99969 -388.99969 -49.557665 -81.885636 -14.251624 -52.535735 -388.99969 0 1201200 -388.99986 -388.99986 3.5481237 3.7304489 3.117874 3.796048 -388.99986 0 1201300 -388.99986 -388.99986 0.2578085 0.30387553 0.34609498 0.123455 -388.99986 0 1201400 -388.99986 -388.99986 0.10384761 0.11665591 0.10682622 0.088060721 -388.99986 0 1201500 -388.99986 -388.99986 0.086233431 0.1256843 0.051079678 0.081936319 -388.99986 0 1201600 -388.99986 -388.99986 0.057490591 0.11372535 0.041758267 0.016988154 -388.99986 0 1201700 -388.99986 -388.99986 0.079864397 0.021324138 0.13639128 0.081877777 -388.99986 0 1201800 -388.99986 -388.99986 -0.057099845 -0.056514574 -0.037365852 -0.077419109 -388.99986 0 1201900 -388.99986 -388.99986 0.00028003461 -0.00013190922 0.00040507836 0.00056693468 -388.99986 0 1202000 -388.99986 -388.99986 -1.3858275e-05 -1.4594299e-05 -1.2940676e-05 -1.4039849e-05 -388.99986 0 1202100 -388.99986 -388.99986 3.6012842e-07 2.7469408e-07 2.8626148e-07 5.194297e-07 -388.99986 0 1202188 -388.99986 -388.99986 -1.3082385e-08 -9.9276509e-09 -1.1558838e-08 -1.7760667e-08 -388.99986 0 Loop time of 1.30561 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992899986 -388.999864441 -388.999864441 Force two-norm initial, final = 0.750228 3.03549e-11 Force max component initial, final = 0.619578 2.14804e-11 Final line search alpha, max atom move = 1 2.14804e-11 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1205 | 1.1205 | 1.1205 | 0.0 | 85.82 Neigh | 0.030013 | 0.030013 | 0.030013 | 0.0 | 2.30 Comm | 0.037158 | 0.037158 | 0.037158 | 0.0 | 2.85 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.10 Other | | 0.1164 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 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 : 1202188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202188 -388.98591 -388.98591 268.89546 300.07163 52.690794 453.92396 -388.98591 0 1202200 -388.98921 -388.98921 -14.565718 -1.3562865 -25.016712 -17.324157 -388.98921 0 1202300 -388.99093 -388.99093 -5.6062003 -7.8631807 -5.7351818 -3.2202385 -388.99093 0 1202400 -388.99096 -388.99096 0.53145314 0.52350765 -0.53485329 1.605705 -388.99096 0 1202500 -388.99096 -388.99096 1.1942705 0.65831484 1.3336083 1.5908883 -388.99096 0 1202600 -388.99097 -388.99097 0.16467709 -0.23304627 0.16992775 0.5571498 -388.99097 0 1202700 -388.99097 -388.99097 -0.032489353 -0.025771706 -0.039742529 -0.031953823 -388.99097 0 1202800 -388.99097 -388.99097 -0.00059613786 -0.00062164109 -0.00057404055 -0.00059273193 -388.99097 0 1202900 -388.99097 -388.99097 1.3817967e-06 -6.4017019e-05 -5.2611731e-05 0.00012077414 -388.99097 0 1203000 -388.99097 -388.99097 -4.0390447e-07 -1.3973124e-07 -6.1011053e-07 -4.6187164e-07 -388.99097 0 1203100 -388.99097 -388.99097 -1.6253421e-09 -1.5732237e-09 -1.0907681e-09 -2.2120344e-09 -388.99097 0 1203120 -388.99097 -388.99097 -7.6523175e-09 -9.8602128e-09 -6.3829241e-09 -6.7138158e-09 -388.99097 0 Loop time of 1.02886 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98590825 -388.990966027 -388.990966027 Force two-norm initial, final = 0.677527 1.79671e-11 Force max component initial, final = 0.549439 1.19405e-11 Final line search alpha, max atom move = 1 1.19405e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87121 | 0.87121 | 0.87121 | 0.0 | 84.68 Neigh | 0.037494 | 0.037494 | 0.037494 | 0.0 | 3.64 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 2.84 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.10 Other | | 0.08968 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 74 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 : 1203120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203120 -388.98805 -388.98805 218.00728 259.76066 33.001221 361.25995 -388.98805 0 1203200 -388.99092 -388.99092 -4.1586577 -7.4219593 -7.0810444 2.0270304 -388.99092 0 1203300 -388.99098 -388.99098 -0.15985011 0.024406024 0.61744702 -1.1214034 -388.99098 0 1203400 -388.99098 -388.99098 -0.33240647 -0.040585659 -0.52259984 -0.4340339 -388.99098 0 1203500 -388.99098 -388.99098 0.17109357 0.18599802 0.099809607 0.22747307 -388.99098 0 1203600 -388.99098 -388.99098 0.00030683179 0.0029637803 -0.00263383 0.00059054511 -388.99098 0 1203700 -388.99098 -388.99098 -2.0866877e-05 6.0036216e-05 1.5328394e-06 -0.00012416969 -388.99098 0 1203800 -388.99098 -388.99098 -4.7857011e-07 -7.2646465e-07 -2.0033319e-07 -5.0891247e-07 -388.99098 0 1203900 -388.99098 -388.99098 -4.3180373e-08 -4.4401992e-08 -3.9930236e-08 -4.520889e-08 -388.99098 0 1203990 -388.99098 -388.99098 -2.6849888e-10 5.5377368e-10 -9.4262052e-10 -4.166498e-10 -388.99098 0 Loop time of 0.980516 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988050261 -388.99098468 -388.99098468 Force two-norm initial, final = 0.551281 5.8134e-12 Force max component initial, final = 0.437571 1.29587e-12 Final line search alpha, max atom move = 1 1.29587e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82254 | 0.82254 | 0.82254 | 0.0 | 83.89 Neigh | 0.04249 | 0.04249 | 0.04249 | 0.0 | 4.33 Comm | 0.028645 | 0.028645 | 0.028645 | 0.0 | 2.92 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.09 Other | | 0.08575 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 79 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 : 1203990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203990 -388.99354 -388.99354 153.85277 196.37503 14.706222 250.47706 -388.99354 0 1204000 -388.99441 -388.99441 -32.875501 -31.979491 -72.827577 6.1805645 -388.99441 0 1204100 -388.99483 -388.99483 1.7568445 0.5083084 5.1392437 -0.37701873 -388.99483 0 1204200 -388.99483 -388.99483 1.1503047 2.8881642 1.6602661 -1.0975162 -388.99483 0 1204300 -388.99483 -388.99483 1.6208537 3.5570487 0.13057764 1.1749346 -388.99483 0 1204400 -388.99484 -388.99484 0.027467633 0.47746045 -0.057875244 -0.33718231 -388.99484 0 1204500 -388.99484 -388.99484 0.038674205 0.042023404 0.039649527 0.034349683 -388.99484 0 1204600 -388.99484 -388.99484 3.8636841e-05 -0.00016402941 0.00030692282 -2.6982884e-05 -388.99484 0 1204700 -388.99484 -388.99484 2.3802679e-06 2.3825976e-06 2.0891858e-06 2.6690203e-06 -388.99484 0 1204775 -388.99484 -388.99484 -5.6299522e-10 5.5597025e-09 -1.0787461e-08 3.5387726e-09 -388.99484 0 Loop time of 0.913987 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99354395 -388.994841227 -388.994841227 Force two-norm initial, final = 0.39269 5.12849e-11 Force max component initial, final = 0.303541 1.30792e-11 Final line search alpha, max atom move = 1 1.30792e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76757 | 0.76757 | 0.76757 | 0.0 | 83.98 Neigh | 0.039266 | 0.039266 | 0.039266 | 0.0 | 4.30 Comm | 0.026277 | 0.026277 | 0.026277 | 0.0 | 2.87 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.0798 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1204775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204775 -388.99843 -388.99843 84.562498 119.68003 -1.6523364 135.6598 -388.99843 0 1204800 -388.9987 -388.9987 7.653062 -2.2303449 15.097162 10.092369 -388.9987 0 1204900 -388.99877 -388.99877 -3.7940072 -6.2047983 -3.7243491 -1.4528741 -388.99877 0 1205000 -388.99877 -388.99877 -1.5144862 -0.52307623 -1.5991063 -2.4212762 -388.99877 0 1205100 -388.99877 -388.99877 -0.47478048 -0.56658393 -0.086107634 -0.77164988 -388.99877 0 1205200 -388.99877 -388.99877 0.0057557696 0.010612955 0.0056560551 0.00099829865 -388.99877 0 1205300 -388.99877 -388.99877 0.00025681298 0.0022843172 -6.4802883e-05 -0.0014490754 -388.99877 0 1205358 -388.99877 -388.99877 4.4118464e-06 2.4978862e-05 1.2411504e-05 -2.4154827e-05 -388.99877 0 Loop time of 0.622165 on 1 procs for 583 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998428283 -388.998770166 -388.998770166 Force two-norm initial, final = 0.222208 8.0293e-08 Force max component initial, final = 0.164455 3.02831e-08 Final line search alpha, max atom move = 1 3.02831e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53045 | 0.53045 | 0.53045 | 0.0 | 85.26 Neigh | 0.019626 | 0.019626 | 0.019626 | 0.0 | 3.15 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.11 Other | | 0.05352 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1205358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205358 -389.00068 -389.00068 13.340522 35.987212 -16.390933 20.425288 -389.00068 0 1205400 -389.00068 -389.00068 -0.47360827 -1.5211186 0.45106972 -0.35077593 -389.00068 0 1205500 -389.00068 -389.00068 0.030978701 0.033271108 0.039425124 0.020239872 -389.00068 0 1205600 -389.00068 -389.00068 -0.00023832674 1.2684511e-05 0.00037676416 -0.0011044289 -389.00068 0 1205700 -389.00068 -389.00068 -5.608543e-05 -0.00057320742 -8.6925501e-05 0.00049187663 -389.00068 0 1205800 -389.00068 -389.00068 3.1538879e-08 -9.0079235e-09 3.3991521e-07 -2.3629065e-07 -389.00068 0 1205900 -389.00068 -389.00068 4.4049102e-09 1.6190578e-08 3.2978323e-09 -6.2736791e-09 -389.00068 0 1205915 -389.00068 -389.00068 -3.828237e-09 -1.3315058e-08 -1.4241472e-09 3.2544942e-09 -389.00068 0 Loop time of 0.579369 on 1 procs for 557 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000679122 -389.000683372 -389.000683372 Force two-norm initial, final = 0.0540142 1.86239e-11 Force max component initial, final = 0.0436335 1.61438e-11 Final line search alpha, max atom move = 1 1.61438e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51075 | 0.51075 | 0.51075 | 0.0 | 88.16 Neigh | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.18 Comm | 0.015662 | 0.015662 | 0.015662 | 0.0 | 2.70 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Other | | 0.05123 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205915 -388.99995 -388.99995 -56.662203 -48.52697 -30.248077 -91.211562 -388.99995 0 1206000 -389.00017 -389.00017 -0.65326322 3.9346669 -2.8781657 -3.0162909 -389.00017 0 1206100 -389.00017 -389.00017 0.024466129 0.12111315 -0.055648006 0.0079332391 -389.00017 0 1206200 -389.00017 -389.00017 -0.013351818 -0.01850899 -0.010776147 -0.010770317 -389.00017 0 1206300 -389.00017 -389.00017 7.8058898e-05 -5.1945653e-05 0.0002020602 8.4062146e-05 -389.00017 0 1206400 -389.00017 -389.00017 -4.6793047e-08 -5.6391605e-08 -6.0970247e-08 -2.3017289e-08 -389.00017 0 1206500 -389.00017 -389.00017 -1.8750856e-08 -2.6204066e-08 1.2592723e-09 -3.1307775e-08 -389.00017 0 1206579 -389.00017 -389.00017 -1.6871403e-09 -1.8999671e-09 -1.5229779e-09 -1.6384758e-09 -389.00017 0 Loop time of 0.721159 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99995343 -389.000170941 -389.000170941 Force two-norm initial, final = 0.134285 4.48049e-12 Force max component initial, final = 0.110594 2.30345e-12 Final line search alpha, max atom move = 1 2.30345e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61968 | 0.61968 | 0.61968 | 0.0 | 85.93 Neigh | 0.01726 | 0.01726 | 0.01726 | 0.0 | 2.39 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 2.78 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.0634 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1206579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206579 -388.99756 -388.99756 -123.83912 -128.90449 -43.787766 -198.8251 -388.99756 0 1206600 -388.99836 -388.99836 7.9516651 5.3355797 8.0315114 10.487904 -388.99836 0 1206700 -388.99852 -388.99852 -0.12873325 -0.095691359 -0.13802196 -0.15248642 -388.99852 0 1206800 -388.99852 -388.99852 -0.27143929 -0.33386967 -0.23836531 -0.24208289 -388.99852 0 1206900 -388.99852 -388.99852 -0.019128893 -0.015672307 -0.020411356 -0.021303016 -388.99852 0 1207000 -388.99852 -388.99852 5.0234284e-05 5.027839e-05 -0.0023701865 0.002470611 -388.99852 0 1207100 -388.99852 -388.99852 1.2466788e-08 -1.4584559e-05 -1.9037172e-06 1.6525677e-05 -388.99852 0 1207105 -388.99852 -388.99852 1.0142783e-05 1.6527342e-05 1.1471451e-05 2.4295554e-06 -388.99852 0 Loop time of 0.589331 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 = -388.997555287 -388.998520115 -388.998520115 Force two-norm initial, final = 0.299072 2.62694e-08 Force max component initial, final = 0.241045 2.00328e-08 Final line search alpha, max atom move = 1 2.00328e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49168 | 0.49168 | 0.49168 | 0.0 | 83.43 Neigh | 0.029659 | 0.029659 | 0.029659 | 0.0 | 5.03 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 2.89 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.05031 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1207105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207105 -388.99644 -388.99644 -187.28855 -200.60669 -57.447527 -303.81143 -388.99644 0 1207200 -388.99871 -388.99871 -2.8698789 -5.424261 -0.50335352 -2.6820223 -388.99871 0 1207300 -388.99873 -388.99873 0.54022604 0.98746062 0.87617188 -0.24295437 -388.99873 0 1207400 -388.99873 -388.99873 0.28618845 0.26250323 0.58149608 0.014566048 -388.99873 0 1207500 -388.99873 -388.99873 0.24076246 0.28640345 0.16035432 0.2755296 -388.99873 0 1207580 -388.99873 -388.99873 0.002660283 0.0015007726 0.032901246 -0.02642117 -388.99873 0 Loop time of 0.520615 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996444052 -388.998731952 -388.998731952 Force two-norm initial, final = 0.457054 5.24414e-05 Force max component initial, final = 0.368223 3.98553e-05 Final line search alpha, max atom move = 1 3.98553e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43848 | 0.43848 | 0.43848 | 0.0 | 84.22 Neigh | 0.022866 | 0.022866 | 0.022866 | 0.0 | 4.39 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 2.86 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.10 Other | | 0.04378 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 49 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 : 1207580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207580 -389.00117 -389.00117 -246.15905 -259.92148 -72.277219 -406.27845 -389.00117 0 1207600 -389.00457 -389.00457 -21.439578 -17.469978 -24.37022 -22.478535 -389.00457 0 1207700 -389.00536 -389.00536 2.1975435 2.5177865 1.2778128 2.7970313 -389.00536 0 1207800 -389.00537 -389.00537 0.045689529 0.12483479 -0.40427281 0.41650661 -389.00537 0 1207900 -389.00537 -389.00537 0.16626448 0.13550468 0.083350209 0.27993855 -389.00537 0 1208000 -389.00537 -389.00537 -1.7224383e-05 0.00091154714 -0.0016465204 0.00068330012 -389.00537 0 1208100 -389.00537 -389.00537 0.00014607428 0.00035333731 -5.6411678e-05 0.00014129722 -389.00537 0 1208200 -389.00537 -389.00537 4.4026105e-06 4.5330228e-06 4.3950055e-06 4.279803e-06 -389.00537 0 1208300 -389.00537 -389.00537 5.1343179e-08 -3.5308443e-07 6.2054914e-08 4.4505905e-07 -389.00537 0 1208400 -389.00537 -389.00537 1.3015843e-08 -2.5469828e-09 2.3574787e-08 1.8019725e-08 -389.00537 0 1208448 -389.00537 -389.00537 6.4978182e-09 5.5804935e-11 9.1691923e-09 1.0268457e-08 -389.00537 0 Loop time of 0.965527 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001166048 -389.005369486 -389.005369486 Force two-norm initial, final = 0.604853 1.73709e-11 Force max component initial, final = 0.492202 1.244e-11 Final line search alpha, max atom move = 1 1.244e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82589 | 0.82589 | 0.82589 | 0.0 | 85.54 Neigh | 0.024934 | 0.024934 | 0.024934 | 0.0 | 2.58 Comm | 0.027413 | 0.027413 | 0.027413 | 0.0 | 2.84 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.10 Other | | 0.08608 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1208448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208448 -389.0174 -389.0174 -297.45242 -301.35465 -88.734411 -502.26821 -389.0174 0 1208500 -389.0236 -389.0236 17.063157 18.897733 13.935075 18.356663 -389.0236 0 1208600 -389.02381 -389.02381 3.9206222 7.3122897 1.6534213 2.7961555 -389.02381 0 1208700 -389.02384 -389.02384 4.6175352 0.39955989 9.7346653 3.7183804 -389.02384 0 1208800 -389.02386 -389.02386 0.40923675 -7.0114666 9.525204 -1.2860272 -389.02386 0 1208900 -389.02389 -389.02389 -0.71677467 -0.80391186 -1.0587023 -0.2877099 -389.02389 0 1209000 -389.02389 -389.02389 -0.14670857 -0.35859847 -0.31373561 0.23220837 -389.02389 0 1209100 -389.02389 -389.02389 -0.056929207 -0.11759442 -0.1295629 0.076369701 -389.02389 0 1209200 -389.02389 -389.02389 -0.016322694 -0.041353939 -0.0073850755 -0.00022906776 -389.02389 0 1209300 -389.02389 -389.02389 -0.00052501926 -0.00077378855 -0.00049184376 -0.00030942547 -389.02389 0 1209400 -389.02389 -389.02389 -1.1736934e-05 -1.5008677e-05 -1.6270295e-05 -3.9318302e-06 -389.02389 0 1209500 -389.02389 -389.02389 -4.1793746e-08 -1.2023212e-07 2.1027151e-07 -2.1542063e-07 -389.02389 0 1209536 -389.02389 -389.02389 -3.1177026e-09 -3.0441045e-09 -4.7384848e-09 -1.5705186e-09 -389.02389 0 Loop time of 1.24011 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017401389 -389.023890939 -389.023890939 Force two-norm initial, final = 0.735132 1.21374e-11 Force max component initial, final = 0.608128 5.73195e-12 Final line search alpha, max atom move = 1 5.73195e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 81.79 Neigh | 0.083042 | 0.083042 | 0.083042 | 0.0 | 6.70 Comm | 0.037339 | 0.037339 | 0.037339 | 0.0 | 3.01 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.10 Other | | 0.1039 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209536 -389.05053 -389.05053 -334.34938 -317.63045 -104.81106 -580.60662 -389.05053 0 1209600 -389.05869 -389.05869 -20.849132 -52.469253 8.7223377 -18.800481 -389.05869 0 1209700 -389.05894 -389.05894 -19.560623 -45.07565 4.7626991 -18.368919 -389.05894 0 1209800 -389.05896 -389.05896 0.23285723 -0.46637686 1.4301059 -0.26515739 -389.05896 0 1209900 -389.05896 -389.05896 -0.33920254 -0.32524718 -0.40037899 -0.29198143 -389.05896 0 1210000 -389.05896 -389.05896 -0.0015916546 -0.018927438 0.0092777507 0.0048747231 -389.05896 0 1210100 -389.05896 -389.05896 -0.001477115 -0.0014874689 -0.0015915764 -0.0013522998 -389.05896 0 1210200 -389.05896 -389.05896 -1.0344265e-06 1.4004557e-05 -1.3245331e-05 -3.8625054e-06 -389.05896 0 1210300 -389.05896 -389.05896 2.9229609e-07 -2.6156634e-07 1.1500607e-06 -1.1606067e-08 -389.05896 0 1210375 -389.05896 -389.05896 -5.3372182e-08 -7.4394538e-08 -1.9010627e-08 -6.671138e-08 -389.05896 0 Loop time of 0.901722 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05053351 -389.058963795 -389.058963795 Force two-norm initial, final = 0.832105 1.23599e-10 Force max component initial, final = 0.702451 8.99427e-11 Final line search alpha, max atom move = 1 8.99427e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7667 | 0.7667 | 0.7667 | 0.0 | 85.03 Neigh | 0.031624 | 0.031624 | 0.031624 | 0.0 | 3.51 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.83 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.10 Other | | 0.07679 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1210375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210375 -389.10285 -389.10285 -348.19965 -303.89099 -116.03803 -624.66991 -389.10285 0 1210400 -389.11011 -389.11011 82.9365 288.15652 -88.86518 49.518164 -389.11011 0 1210500 -389.11194 -389.11194 -1.9480888 -1.5450398 -2.5406662 -1.7585605 -389.11194 0 1210600 -389.11195 -389.11195 -3.0062316 -3.2442875 -4.3794538 -1.3949535 -389.11195 0 1210700 -389.11195 -389.11195 -1.703927 -1.7900769 -2.8743673 -0.44733657 -389.11195 0 1210800 -389.11196 -389.11196 0.26082988 0.44651455 0.10799453 0.22798055 -389.11196 0 1210900 -389.11196 -389.11196 -0.0020595909 -0.0012619125 0.00012360083 -0.005040461 -389.11196 0 1211000 -389.11196 -389.11196 0.00027743881 0.00025841313 0.00029825404 0.00027564925 -389.11196 0 1211094 -389.11196 -389.11196 -3.8067852e-08 -1.8777314e-09 -1.0542892e-07 -6.8969041e-09 -389.11196 0 Loop time of 0.821907 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102852393 -389.111956472 -389.111956472 Force two-norm initial, final = 0.875402 8.9162e-10 Force max component initial, final = 0.755123 2.46787e-10 Final line search alpha, max atom move = 1 2.46787e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67527 | 0.67527 | 0.67527 | 0.0 | 82.16 Neigh | 0.052291 | 0.052291 | 0.052291 | 0.0 | 6.36 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.98 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.09 Other | | 0.06892 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1211094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211094 -389.17127 -389.17127 -336.98454 -264.53558 -119.60513 -626.81291 -389.17127 0 1211100 -389.1758 -389.1758 -263.14777 -254.15875 -350.85113 -184.43344 -389.1758 0 1211200 -389.17945 -389.17945 1.3176829 -5.203916 6.8051763 2.3517884 -389.17945 0 1211300 -389.17956 -389.17956 0.73530557 0.90823972 0.60068164 0.69699536 -389.17956 0 1211400 -389.17956 -389.17956 1.8052896 -0.0013054494 3.6041769 1.8129974 -389.17956 0 1211500 -389.17956 -389.17956 0.076956042 0.35891375 -0.025704347 -0.10234127 -389.17956 0 1211600 -389.17956 -389.17956 0.027834574 0.05332495 0.012548032 0.017630742 -389.17956 0 1211700 -389.17956 -389.17956 0.42980576 0.24072862 0.83450552 0.21418316 -389.17956 0 1211800 -389.17956 -389.17956 0.095341671 0.14261526 0.35086667 -0.20745692 -389.17956 0 1211900 -389.17956 -389.17956 -0.030756055 -0.025115959 -0.026090768 -0.041061438 -389.17956 0 1212000 -389.17956 -389.17956 0.00092877529 0.0014653528 -0.0022038159 0.003524789 -389.17956 0 1212100 -389.17956 -389.17956 0.00043371613 0.00045745249 0.00039921333 0.00044448258 -389.17956 0 1212144 -389.17956 -389.17956 4.0111677e-06 -4.4440472e-05 -6.6877869e-05 0.00012335184 -389.17956 0 Loop time of 1.16374 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171274406 -389.179557052 -389.179557052 Force two-norm initial, final = 0.859145 1.79752e-07 Force max component initial, final = 0.757074 1.49004e-07 Final line search alpha, max atom move = 1 1.49004e-07 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98993 | 0.98993 | 0.98993 | 0.0 | 85.06 Neigh | 0.039639 | 0.039639 | 0.039639 | 0.0 | 3.41 Comm | 0.032538 | 0.032538 | 0.032538 | 0.0 | 2.80 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.10 Other | | 0.1003 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1212144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212144 -389.24814 -389.24814 -304.45014 -209.98962 -114.20021 -589.16058 -389.24814 0 1212200 -389.25415 -389.25415 130.20007 188.57399 95.387632 106.6386 -389.25415 0 1212300 -389.25462 -389.25462 -3.1238834 -1.454701 -5.7360678 -2.1808814 -389.25462 0 1212400 -389.25463 -389.25463 -2.3582244 -3.2703718 -1.0482621 -2.7560391 -389.25463 0 1212500 -389.25463 -389.25463 -0.76161038 -1.6719797 1.8277729 -2.4406244 -389.25463 0 1212600 -389.25464 -389.25464 -0.10281829 -0.056540051 -0.16586584 -0.086048984 -389.25464 0 1212700 -389.25464 -389.25464 0.0006369622 -0.003660223 0.0062648643 -0.00069375466 -389.25464 0 1212800 -389.25464 -389.25464 0.00046303622 0.0020494471 -0.0005025943 -0.00015774419 -389.25464 0 1212900 -389.25464 -389.25464 0.00012041493 -0.00048432688 0.00029668181 0.00054888987 -389.25464 0 1213000 -389.25464 -389.25464 9.9817549e-07 1.168573e-06 8.9573295e-07 9.3022053e-07 -389.25464 0 1213100 -389.25464 -389.25464 -2.0752438e-08 -2.8067501e-08 -4.814378e-09 -2.9375435e-08 -389.25464 0 1213134 -389.25464 -389.25464 -4.0928744e-09 -1.3703798e-08 -8.2443014e-09 9.6694766e-09 -389.25464 0 Loop time of 1.1386 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248135956 -389.254636597 -389.254636597 Force two-norm initial, final = 0.790718 2.26554e-11 Force max component initial, final = 0.711057 1.65272e-11 Final line search alpha, max atom move = 1 1.65272e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96404 | 0.96404 | 0.96404 | 0.0 | 84.67 Neigh | 0.042305 | 0.042305 | 0.042305 | 0.0 | 3.72 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 2.84 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.10 Other | | 0.09858 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1213134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213134 -389.32398 -389.32398 -258.49259 -153.6882 -100.68418 -521.10538 -389.32398 0 1213200 -389.32814 -389.32814 -15.294451 -9.147234 -26.15452 -10.5816 -389.32814 0 1213300 -389.32844 -389.32844 -4.2691716 -10.049697 -3.7642477 1.0064297 -389.32844 0 1213400 -389.32846 -389.32846 0.36328457 -0.47594466 1.4055426 0.16025581 -389.32846 0 1213500 -389.32846 -389.32846 0.31957781 0.25477044 0.31838852 0.38557447 -389.32846 0 1213600 -389.32846 -389.32846 0.0048053123 0.030406947 0.020866844 -0.036857854 -389.32846 0 1213700 -389.32846 -389.32846 -0.00495598 -0.036028108 -0.019121233 0.040281401 -389.32846 0 1213800 -389.32846 -389.32846 0.00078439895 0.00081271225 0.0090301257 -0.0074896411 -389.32846 0 1213900 -389.32846 -389.32846 -6.5115373e-05 2.7773385e-05 0.00013966554 -0.00036278504 -389.32846 0 1214000 -389.32846 -389.32846 -2.2902389e-07 2.1469606e-06 -2.6035481e-06 -2.3048418e-07 -389.32846 0 1214100 -389.32846 -389.32846 -5.3323775e-09 -7.2623374e-08 6.0868325e-08 -4.2420828e-09 -389.32846 0 1214200 -389.32846 -389.32846 -4.6993227e-09 -2.987652e-09 1.0375292e-08 -2.1485608e-08 -389.32846 0 1214285 -389.32846 -389.32846 1.7343099e-08 1.7249474e-08 2.0017517e-08 1.4762306e-08 -389.32846 0 Loop time of 1.30431 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323976268 -389.328456936 -389.328456936 Force two-norm initial, final = 0.686348 3.65467e-11 Force max component initial, final = 0.628525 2.41309e-11 Final line search alpha, max atom move = 1 2.41309e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0907 | 1.0907 | 1.0907 | 0.0 | 83.63 Neigh | 0.064264 | 0.064264 | 0.064264 | 0.0 | 4.93 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 2.88 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.09 Other | | 0.1103 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 124 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 : 1214285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214285 -389.39007 -389.39007 -207.53532 -107.28027 -81.373999 -433.95169 -389.39007 0 1214300 -389.39203 -389.39203 -14.301539 10.596092 30.039654 -83.540364 -389.39203 0 1214400 -389.39275 -389.39275 -0.18175243 1.1953734 -8.1029177 6.3622869 -389.39275 0 1214500 -389.39278 -389.39278 -0.86492991 -0.0043248647 -1.8241592 -0.76630571 -389.39278 0 1214600 -389.39278 -389.39278 -0.59980375 0.012046191 -1.1897407 -0.62171677 -389.39278 0 1214700 -389.39278 -389.39278 -0.66973912 -0.35857066 -1.2866749 -0.36397175 -389.39278 0 1214800 -389.39278 -389.39278 -0.0013871369 -0.0039549527 0.0099004699 -0.010106928 -389.39278 0 1214900 -389.39278 -389.39278 -0.00021524806 -0.00083246588 -0.00072307637 0.00090979807 -389.39278 0 1215000 -389.39278 -389.39278 -5.7624529e-07 3.0836972e-05 8.5347602e-06 -4.1100468e-05 -389.39278 0 1215100 -389.39278 -389.39278 2.4540259e-08 3.0636843e-08 3.1082471e-08 1.1901463e-08 -389.39278 0 1215183 -389.39278 -389.39278 6.5585557e-09 3.8733342e-09 7.095521e-09 8.706812e-09 -389.39278 0 Loop time of 0.979016 on 1 procs for 898 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390074486 -389.392782657 -389.392782657 Force two-norm initial, final = 0.562784 1.48873e-11 Force max component initial, final = 0.523148 1.04982e-11 Final line search alpha, max atom move = 1 1.04982e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82764 | 0.82764 | 0.82764 | 0.0 | 84.54 Neigh | 0.039706 | 0.039706 | 0.039706 | 0.0 | 4.06 Comm | 0.027867 | 0.027867 | 0.027867 | 0.0 | 2.85 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.09 Other | | 0.08266 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1215183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215183 -389.43987 -389.43987 -157.13073 -76.488283 -58.990136 -335.91377 -389.43987 0 1215200 -389.44093 -389.44093 6.1613298 11.670035 8.7870215 -1.9730671 -389.44093 0 1215300 -389.44124 -389.44124 1.317575 6.8812828 -3.2503405 0.3217826 -389.44124 0 1215400 -389.44125 -389.44125 -0.39357612 -0.46091945 -0.6318613 -0.087947601 -389.44125 0 1215500 -389.44125 -389.44125 -0.22880857 -0.19465741 -0.049715841 -0.44205245 -389.44125 0 1215600 -389.44125 -389.44125 0.066872161 -0.081839638 0.22550578 0.056950338 -389.44125 0 1215700 -389.44125 -389.44125 0.13992696 0.22548618 0.11879195 0.075502762 -389.44125 0 1215800 -389.44125 -389.44125 0.035553752 0.023671221 0.051707408 0.031282628 -389.44125 0 1215900 -389.44125 -389.44125 0.00090016536 -0.0023485031 0.036589238 -0.031540239 -389.44125 0 1216000 -389.44125 -389.44125 6.5563002e-05 6.7329973e-05 5.5021241e-05 7.433779e-05 -389.44125 0 1216042 -389.44125 -389.44125 1.5820222e-05 1.8208633e-05 1.2944617e-05 1.6307415e-05 -389.44125 0 Loop time of 0.952119 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439869715 -389.441247519 -389.441247519 Force two-norm initial, final = 0.430807 3.60351e-08 Force max component initial, final = 0.40481 2.19352e-08 Final line search alpha, max atom move = 1 2.19352e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80942 | 0.80942 | 0.80942 | 0.0 | 85.01 Neigh | 0.031636 | 0.031636 | 0.031636 | 0.0 | 3.32 Comm | 0.02732 | 0.02732 | 0.02732 | 0.0 | 2.87 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.08263 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1216042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216042 -389.46933 -389.46933 -106.32117 -54.731769 -36.00912 -228.22263 -389.46933 0 1216100 -389.46981 -389.46981 0.54809276 5.0910509 9.8152597 -13.262032 -389.46981 0 1216200 -389.46984 -389.46984 1.7853732 2.5492751 0.7408128 2.0660316 -389.46984 0 1216300 -389.46984 -389.46984 0.92419943 0.27009235 1.3945689 1.1079371 -389.46984 0 1216400 -389.46984 -389.46984 -0.033839576 -0.050440682 -0.0090137364 -0.042064311 -389.46984 0 1216500 -389.46984 -389.46984 -0.0018493028 -0.0062455619 0.001185848 -0.00048819433 -389.46984 0 1216600 -389.46984 -389.46984 -4.4658477e-06 -3.8830174e-05 2.6004161e-05 -5.7152949e-07 -389.46984 0 1216700 -389.46984 -389.46984 -4.351782e-07 -4.6806563e-07 -3.8332412e-07 -4.5414484e-07 -389.46984 0 1216800 -389.46984 -389.46984 -3.6556145e-09 1.8341285e-09 -8.7546248e-09 -4.0463471e-09 -389.46984 0 1216812 -389.46984 -389.46984 -2.5035127e-09 -1.1224998e-08 3.7227821e-09 -8.3219935e-12 -389.46984 0 Loop time of 0.858379 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469331373 -389.469839361 -389.469839361 Force two-norm initial, final = 0.290519 1.56616e-11 Force max component initial, final = 0.274959 1.35206e-11 Final line search alpha, max atom move = 1 1.35206e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73417 | 0.73417 | 0.73417 | 0.0 | 85.53 Neigh | 0.024012 | 0.024012 | 0.024012 | 0.0 | 2.80 Comm | 0.024586 | 0.024586 | 0.024586 | 0.0 | 2.86 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.10 Other | | 0.07459 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1216812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216812 -389.47689 -389.47689 -55.364478 -33.86792 -15.020506 -117.20501 -389.47689 0 1216900 -389.47698 -389.47698 -0.14986237 -0.1820733 -0.089235882 -0.17827794 -389.47698 0 1217000 -389.47698 -389.47698 -0.83575441 -1.0811385 -0.73243397 -0.69369073 -389.47698 0 1217100 -389.47698 -389.47698 0.00065770725 -0.00032284108 0.00030199054 0.0019939723 -389.47698 0 1217185 -389.47698 -389.47698 -0.00020116061 -0.00028430787 -0.00013425265 -0.00018492132 -389.47698 0 Loop time of 0.441951 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 = -389.476894718 -389.476980199 -389.476980199 Force two-norm initial, final = 0.148809 8.59255e-07 Force max component initial, final = 0.141183 3.42438e-07 Final line search alpha, max atom move = 1 3.42438e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37202 | 0.37202 | 0.37202 | 0.0 | 84.18 Neigh | 0.018384 | 0.018384 | 0.018384 | 0.0 | 4.16 Comm | 0.012635 | 0.012635 | 0.012635 | 0.0 | 2.86 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.10 Other | | 0.03841 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1217185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217185 -389.46353 -389.46353 -4.3934877 -8.5471429 2.3644268 -6.997747 -389.46353 0 1217200 -389.46358 -389.46358 -1.3256589 -2.0761185 -0.67622595 -1.2246322 -389.46358 0 1217300 -389.46358 -389.46358 0.011586402 0.0015910704 -4.876018e-05 0.033216895 -389.46358 0 1217400 -389.46358 -389.46358 -9.2653671e-05 0.0028252923 0.0043441426 -0.0074473959 -389.46358 0 1217500 -389.46358 -389.46358 -0.0026681828 -0.002950463 -0.004068547 -0.00098553851 -389.46358 0 1217600 -389.46358 -389.46358 -0.00017565569 -0.00014481223 -0.00013854045 -0.00024361438 -389.46358 0 1217700 -389.46358 -389.46358 -6.203019e-08 -2.4918007e-07 3.1298108e-08 3.1791387e-08 -389.46358 0 1217800 -389.46358 -389.46358 -7.3967328e-09 -1.2018204e-08 -2.6965185e-09 -7.4754762e-09 -389.46358 0 Loop time of 0.66966 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463531854 -389.463580748 -389.463580748 Force two-norm initial, final = 0.030822 2.03464e-11 Force max component initial, final = 0.0102949 1.44759e-11 Final line search alpha, max atom move = 1 1.44759e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58848 | 0.58848 | 0.58848 | 0.0 | 87.88 Neigh | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 0.35 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 2.69 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.10 Other | | 0.06002 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217800 -389.43231 -389.43231 46.87034 25.502538 15.923947 99.184535 -389.43231 0 1217900 -389.43263 -389.43263 1.5299991 2.8867056 1.4570688 0.24622284 -389.43263 0 1218000 -389.43263 -389.43263 0.0070007124 0.019630114 -0.016684262 0.018056285 -389.43263 0 1218100 -389.43263 -389.43263 0.0014771529 0.0023019742 -0.00015355281 0.0022830373 -389.43263 0 1218200 -389.43263 -389.43263 0.00099013963 0.00033669233 0.0016583199 0.0009754067 -389.43263 0 1218300 -389.43263 -389.43263 3.7131957e-06 -5.1868699e-06 1.2124503e-05 4.201954e-06 -389.43263 0 1218400 -389.43263 -389.43263 7.7467698e-08 1.0969375e-07 3.1793741e-08 9.0915607e-08 -389.43263 0 1218485 -389.43263 -389.43263 -8.0232831e-08 -7.3879749e-08 -7.595818e-08 -9.0860564e-08 -389.43263 0 Loop time of 0.771374 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 = -389.432312866 -389.432634356 -389.432634356 Force two-norm initial, final = 0.13776 1.68245e-10 Force max component initial, final = 0.119466 1.09436e-10 Final line search alpha, max atom move = 1 1.09436e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66221 | 0.66221 | 0.66221 | 0.0 | 85.85 Neigh | 0.018981 | 0.018981 | 0.018981 | 0.0 | 2.46 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 2.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.06769 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1218485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218485 -389.3879 -389.3879 94.198836 63.18791 24.993987 194.41461 -389.3879 0 1218500 -389.38856 -389.38856 -78.014262 -88.639127 -45.865767 -99.537892 -389.38856 0 1218600 -389.3887 -389.3887 -10.06821 -9.3371206 -9.7392812 -11.128227 -389.3887 0 1218700 -389.3887 -389.3887 -0.15925512 -0.2006298 -0.12935265 -0.14778292 -389.3887 0 1218800 -389.3887 -389.3887 -0.026264733 -0.081596573 0.031903439 -0.029101065 -389.3887 0 1218900 -389.3887 -389.3887 -0.0050606839 0.025153455 -0.0016955528 -0.038639953 -389.3887 0 1219000 -389.3887 -389.3887 -1.9767108e-05 -0.0008407783 0.00022618153 0.00055529545 -389.3887 0 1219100 -389.3887 -389.3887 -2.3456003e-06 3.0073313e-06 1.6797042e-06 -1.1723836e-05 -389.3887 0 1219200 -389.3887 -389.3887 1.4586403e-07 1.9236578e-05 -1.8722639e-05 -7.6346439e-08 -389.3887 0 1219248 -389.3887 -389.3887 -5.527121e-09 3.8244076e-07 4.4107179e-07 -8.4009391e-07 -389.3887 0 Loop time of 0.845115 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 = -389.387902293 -389.388704977 -389.388704977 Force two-norm initial, final = 0.261792 1.2834e-09 Force max component initial, final = 0.234189 1.01189e-09 Final line search alpha, max atom move = 1 1.01189e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71959 | 0.71959 | 0.71959 | 0.0 | 85.15 Neigh | 0.026709 | 0.026709 | 0.026709 | 0.0 | 3.16 Comm | 0.023841 | 0.023841 | 0.023841 | 0.0 | 2.82 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.10 Other | | 0.07396 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1219248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219248 -389.33598 -389.33598 134.65566 100.10712 29.830859 274.02898 -389.33598 0 1219300 -389.33731 -389.33731 1.329244 -2.347959 0.99105894 5.3446322 -389.33731 0 1219400 -389.33735 -389.33735 0.1160626 0.062072901 -1.6108471 1.896962 -389.33735 0 1219500 -389.33735 -389.33735 0.19740115 0.27137743 0.026616034 0.29421 -389.33735 0 1219600 -389.33735 -389.33735 4.345917e-05 0.0017605982 -0.0020396643 0.00040944363 -389.33735 0 1219700 -389.33735 -389.33735 1.457172e-08 3.895827e-08 1.2471489e-07 -1.19958e-07 -389.33735 0 1219800 -389.33735 -389.33735 6.3929644e-10 -6.0348963e-09 1.9171847e-09 6.0356009e-09 -389.33735 0 1219851 -389.33735 -389.33735 -1.818848e-09 -1.5918866e-09 -1.999646e-09 -1.8650114e-09 -389.33735 0 Loop time of 0.655006 on 1 procs for 603 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 = -389.335984756 -389.337353703 -389.337353703 Force two-norm initial, final = 0.367659 4.84288e-12 Force max component initial, final = 0.330145 2.41002e-12 Final line search alpha, max atom move = 1 2.41002e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55694 | 0.55694 | 0.55694 | 0.0 | 85.03 Neigh | 0.022669 | 0.022669 | 0.022669 | 0.0 | 3.46 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.81 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.05619 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1219851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219851 -389.28255 -389.28255 166.07499 132.54008 31.297628 334.38726 -389.28255 0 1219900 -389.28428 -389.28428 37.134799 32.596511 33.713819 45.094069 -389.28428 0 1220000 -389.28443 -389.28443 -0.14090042 -0.15728581 -0.24061458 -0.024800862 -389.28443 0 1220100 -389.28443 -389.28443 0.026784579 0.032487063 0.011206081 0.036660593 -389.28443 0 1220200 -389.28443 -389.28443 0.00031386734 0.0052981336 -0.00074277566 -0.0036137559 -389.28443 0 1220300 -389.28443 -389.28443 -1.5346435e-07 9.2580999e-07 9.8298213e-07 -2.3691852e-06 -389.28443 0 1220400 -389.28443 -389.28443 -4.6720577e-09 5.8903065e-09 7.966185e-09 -2.7872665e-08 -389.28443 0 1220496 -389.28443 -389.28443 -5.292511e-09 -4.6017815e-09 -7.8755741e-09 -3.4001775e-09 -389.28443 0 Loop time of 0.719238 on 1 procs for 645 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 = -389.282551481 -389.284434046 -389.284434046 Force two-norm initial, final = 0.449126 1.51186e-11 Force max component initial, final = 0.402961 9.49533e-12 Final line search alpha, max atom move = 1 9.49533e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60288 | 0.60288 | 0.60288 | 0.0 | 83.82 Neigh | 0.033731 | 0.033731 | 0.033731 | 0.0 | 4.69 Comm | 0.020804 | 0.020804 | 0.020804 | 0.0 | 2.89 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.10 Other | | 0.06099 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1220496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220496 -389.2331 -389.2331 185.71862 156.05919 30.2538 370.84287 -389.2331 0 1220500 -389.23343 -389.23343 -65.064588 -158.12328 -289.84761 252.77712 -389.23343 0 1220600 -389.23525 -389.23525 -31.494361 -27.131464 -33.91776 -33.43386 -389.23525 0 1220700 -389.23529 -389.23529 -0.86587587 -0.59239709 -1.2244526 -0.78077791 -389.23529 0 1220800 -389.23529 -389.23529 -0.52440065 -0.40704758 -0.15480707 -1.0113473 -389.23529 0 1220900 -389.23529 -389.23529 0.053462879 0.067124084 0.046879575 0.046384977 -389.23529 0 1221000 -389.23529 -389.23529 -0.00091862302 -0.0072795072 0.014023596 -0.0094999575 -389.23529 0 1221100 -389.23529 -389.23529 -0.0028871169 -0.0028877395 -0.0028736079 -0.0029000033 -389.23529 0 1221200 -389.23529 -389.23529 2.0366328e-06 -0.00013413849 -2.6524721e-05 0.00016677311 -389.23529 0 1221300 -389.23529 -389.23529 -2.6298705e-09 4.5581055e-10 -6.6154896e-09 -1.7299325e-09 -389.23529 0 1221400 -389.23529 -389.23529 6.9156652e-09 6.8441388e-09 1.0657788e-08 3.2450683e-09 -389.23529 0 1221424 -389.23529 -389.23529 -3.4098306e-09 9.2477943e-10 -2.6371785e-09 -8.5170927e-09 -389.23529 0 Loop time of 1.02781 on 1 procs for 928 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 = -389.233100496 -389.235291808 -389.235291808 Force two-norm initial, final = 0.499086 1.1018e-11 Force max component initial, final = 0.447032 1.02657e-11 Final line search alpha, max atom move = 1 1.02657e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86905 | 0.86905 | 0.86905 | 0.0 | 84.55 Neigh | 0.039562 | 0.039562 | 0.039562 | 0.0 | 3.85 Comm | 0.029723 | 0.029723 | 0.029723 | 0.0 | 2.89 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.10 Other | | 0.08827 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1221424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221424 -389.19185 -389.19185 191.03792 165.91093 27.830914 379.37191 -389.19185 0 1221500 -389.19394 -389.19394 -23.97617 -21.583906 -27.108182 -23.236423 -389.19394 0 1221600 -389.19402 -389.19402 3.0101666 3.4180224 1.9024608 3.7100168 -389.19402 0 1221700 -389.19402 -389.19402 0.54473297 0.40143777 1.036549 0.19621212 -389.19402 0 1221800 -389.19402 -389.19402 0.10084955 -0.30795905 -0.055613705 0.6661214 -389.19402 0 1221900 -389.19402 -389.19402 -0.48886257 -0.53721835 -0.52250658 -0.40686276 -389.19402 0 1222000 -389.19402 -389.19402 -0.0016703203 -0.066114322 -0.062852546 0.12395591 -389.19402 0 1222100 -389.19402 -389.19402 0.013511486 0.023880621 -0.04093802 0.057591858 -389.19402 0 1222200 -389.19402 -389.19402 0.0011303733 0.0011582858 0.0011213661 0.0011114679 -389.19402 0 1222259 -389.19402 -389.19402 -0.00012257506 -0.00012025927 -0.00012554966 -0.00012191624 -389.19402 0 Loop time of 0.945463 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191851855 -389.194019212 -389.194019212 Force two-norm initial, final = 0.510992 2.5647e-07 Force max component initial, final = 0.457481 1.51497e-07 Final line search alpha, max atom move = 1 1.51497e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79625 | 0.79625 | 0.79625 | 0.0 | 84.22 Neigh | 0.039908 | 0.039908 | 0.039908 | 0.0 | 4.22 Comm | 0.026954 | 0.026954 | 0.026954 | 0.0 | 2.85 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.10 Other | | 0.0812 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 77 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 : 1222259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222259 -389.16121 -389.16121 180.04729 157.59897 24.98311 357.5598 -389.16121 0 1222300 -389.16276 -389.16276 4.9454691 -9.2283843 1.785799 22.278993 -389.16276 0 1222400 -389.16298 -389.16298 -0.4799342 -0.56625056 -0.29487732 -0.57867472 -389.16298 0 1222500 -389.16298 -389.16298 -0.78672812 -0.44609377 -1.0077606 -0.90632996 -389.16298 0 1222600 -389.16298 -389.16298 -0.55132769 -0.15011005 -1.1575892 -0.34628388 -389.16298 0 1222700 -389.16298 -389.16298 0.48093878 0.34708924 0.65709336 0.43863374 -389.16298 0 1222800 -389.16298 -389.16298 0.25385658 0.34142631 0.12741769 0.29272575 -389.16298 0 1222900 -389.16298 -389.16298 0.10857782 0.10490173 0.091779035 0.12905269 -389.16298 0 1223000 -389.16298 -389.16298 -0.17351048 -0.097799792 -0.35218356 -0.070548093 -389.16298 0 1223060 -389.16298 -389.16298 -0.0016771956 -0.0061494478 0.01238619 -0.011268329 -389.16298 0 Loop time of 0.870205 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161205499 -389.162980213 -389.162980213 Force two-norm initial, final = 0.480149 2.28059e-05 Force max component initial, final = 0.431347 1.49515e-05 Final line search alpha, max atom move = 1 1.49515e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73304 | 0.73304 | 0.73304 | 0.0 | 84.24 Neigh | 0.038358 | 0.038358 | 0.038358 | 0.0 | 4.41 Comm | 0.02492 | 0.02492 | 0.02492 | 0.0 | 2.86 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07287 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1223060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223060 -389.14168 -389.14168 152.13196 128.22241 22.09081 306.08267 -389.14168 0 1223100 -389.14267 -389.14267 -11.5946 -18.410908 1.4578136 -17.830706 -389.14267 0 1223200 -389.1428 -389.1428 -3.9793104 -5.2093121 -1.6431501 -5.0854688 -389.1428 0 1223300 -389.14281 -389.14281 -1.1609928 -0.79304464 -0.21820816 -2.4717256 -389.14281 0 1223400 -389.14281 -389.14281 -1.2931329 -0.10160097 -1.3050875 -2.4727102 -389.14281 0 1223500 -389.14281 -389.14281 -0.12295043 -0.11492559 -0.1407506 -0.11317509 -389.14281 0 1223600 -389.14281 -389.14281 -0.0044064741 -0.0051858252 -0.0044578485 -0.0035757486 -389.14281 0 1223700 -389.14281 -389.14281 5.087088e-06 -5.0993223e-05 2.0351941e-05 4.5902545e-05 -389.14281 0 1223800 -389.14281 -389.14281 -6.0630686e-08 1.1463681e-06 3.7507676e-07 -1.7033369e-06 -389.14281 0 1223900 -389.14281 -389.14281 3.210565e-09 5.8823183e-09 1.1003196e-08 -7.2538199e-09 -389.14281 0 1224000 -389.14281 -389.14281 8.1510626e-10 3.2456428e-09 1.366826e-09 -2.16715e-09 -389.14281 0 1224009 -389.14281 -389.14281 -2.0360199e-09 -7.0411384e-09 1.6612596e-10 7.6695289e-10 -389.14281 0 Loop time of 1.0362 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141678954 -389.1428129 -389.1428129 Force two-norm initial, final = 0.406194 9.92132e-12 Force max component initial, final = 0.369387 8.4992e-12 Final line search alpha, max atom move = 1 8.4992e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88933 | 0.88933 | 0.88933 | 0.0 | 85.83 Neigh | 0.027822 | 0.027822 | 0.027822 | 0.0 | 2.68 Comm | 0.028825 | 0.028825 | 0.028825 | 0.0 | 2.78 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.11 Other | | 0.08892 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1224009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224009 -389.13249 -389.13249 111.4878 80.931558 19.69472 233.83713 -389.13249 0 1224100 -389.13299 -389.13299 1.9704398 4.1100756 2.8166433 -1.0153996 -389.13299 0 1224200 -389.13301 -389.13301 0.15895017 0.37150977 -0.02909818 0.13443891 -389.13301 0 1224300 -389.13301 -389.13301 0.22067632 0.4147808 0.1180987 0.12914944 -389.13301 0 1224400 -389.13301 -389.13301 0.0016643219 0.0013777558 0.0016062926 0.0020089174 -389.13301 0 1224500 -389.13301 -389.13301 2.4884668e-05 -3.9559597e-06 4.0651687e-05 3.7958277e-05 -389.13301 0 1224600 -389.13301 -389.13301 -1.728722e-08 -7.4789341e-08 -1.3792478e-08 3.672016e-08 -389.13301 0 1224656 -389.13301 -389.13301 2.5196897e-09 -4.7209763e-09 1.1549471e-08 7.3057446e-10 -389.13301 0 Loop time of 0.699225 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 = -389.132494997 -389.1330057 -389.1330057 Force two-norm initial, final = 0.301759 1.52113e-11 Force max component initial, final = 0.282289 1.39475e-11 Final line search alpha, max atom move = 1 1.39475e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58419 | 0.58419 | 0.58419 | 0.0 | 83.55 Neigh | 0.034815 | 0.034815 | 0.034815 | 0.0 | 4.98 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 2.91 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.05912 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1224656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224656 -389.13258 -389.13258 63.815444 22.889977 18.309843 150.24651 -389.13258 0 1224700 -389.13269 -389.13269 -0.07406217 -2.7743359 1.6028935 0.9492559 -389.13269 0 1224800 -389.13271 -389.13271 0.5292337 0.98089799 1.3207872 -0.71398415 -389.13271 0 1224900 -389.13271 -389.13271 0.94110361 1.7078975 1.3286161 -0.21320274 -389.13271 0 1225000 -389.13271 -389.13271 0.11428618 0.22528081 0.13392421 -0.016346471 -389.13271 0 1225100 -389.13271 -389.13271 -0.014376302 0.069775323 -0.022084915 -0.090819315 -389.13271 0 1225200 -389.13271 -389.13271 0.0041450877 0.0047742981 0.0045343265 0.0031266387 -389.13271 0 1225300 -389.13271 -389.13271 6.7707596e-05 -8.2437394e-05 0.00012373996 0.00016182022 -389.13271 0 1225400 -389.13271 -389.13271 7.9397229e-07 2.2820464e-06 -8.0999177e-07 9.0986225e-07 -389.13271 0 1225418 -389.13271 -389.13271 1.3978166e-05 1.8377565e-05 1.0047015e-05 1.3509918e-05 -389.13271 0 Loop time of 0.840878 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 = -389.132577555 -389.132709679 -389.132709679 Force two-norm initial, final = 0.18566 3.01214e-08 Force max component initial, final = 0.181419 2.21933e-08 Final line search alpha, max atom move = 1 2.21933e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72538 | 0.72538 | 0.72538 | 0.0 | 86.27 Neigh | 0.016376 | 0.016376 | 0.016376 | 0.0 | 1.95 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 2.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.10 Other | | 0.07466 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1225418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225418 -389.14118 -389.14118 15.60325 -35.489861 19.148204 63.151408 -389.14118 0 1225500 -389.14127 -389.14127 1.179938 3.2175715 1.058235 -0.73599255 -389.14127 0 1225600 -389.14127 -389.14127 0.90096394 1.8608533 0.57328065 0.26875784 -389.14127 0 1225700 -389.14127 -389.14127 0.46439247 0.85595432 0.51219678 0.025026307 -389.14127 0 1225800 -389.14127 -389.14127 -0.16271719 -0.24571561 -0.043442621 -0.19899333 -389.14127 0 1225900 -389.14127 -389.14127 3.7935552e-06 -0.0015261235 0.0021662478 -0.0006287436 -389.14127 0 1225906 -389.14127 -389.14127 0.0018042874 0.001533322 0.0022187868 0.0016607533 -389.14127 0 Loop time of 0.543799 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141176302 -389.141268233 -389.141268233 Force two-norm initial, final = 0.0966568 3.85716e-06 Force max component initial, final = 0.0762625 2.67938e-06 Final line search alpha, max atom move = 1 2.67938e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47315 | 0.47315 | 0.47315 | 0.0 | 87.01 Neigh | 0.005554 | 0.005554 | 0.005554 | 0.0 | 1.02 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 2.76 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.10 Other | | 0.04945 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1225906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225906 -389.15793 -389.15793 -29.150801 -87.388019 21.201864 -21.26625 -389.15793 0 1226000 -389.15827 -389.15827 1.4827857 1.3138171 1.4082974 1.7262426 -389.15827 0 1226100 -389.15827 -389.15827 0.87942912 0.59934188 0.71026827 1.3286772 -389.15827 0 1226200 -389.15827 -389.15827 0.73506318 1.1139337 0.4161187 0.67513712 -389.15827 0 1226300 -389.15827 -389.15827 -0.22122536 -0.19601048 -0.22533423 -0.24233138 -389.15827 0 1226400 -389.15827 -389.15827 -0.025595039 -0.032771048 -0.025784289 -0.01822978 -389.15827 0 1226500 -389.15827 -389.15827 -0.0060738373 -0.0062311826 0.0071713139 -0.019161643 -389.15827 0 1226600 -389.15827 -389.15827 0.00057481776 -0.004330151 0.011413974 -0.00535937 -389.15827 0 1226700 -389.15827 -389.15827 6.7086456e-05 7.4673727e-05 7.359183e-05 5.2993811e-05 -389.15827 0 1226800 -389.15827 -389.15827 -2.1656095e-09 9.7742291e-09 1.694631e-09 -1.7965688e-08 -389.15827 0 1226899 -389.15827 -389.15827 -3.0598405e-09 -2.4080104e-09 -1.7606364e-09 -5.0108747e-09 -389.15827 0 Loop time of 1.02772 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.157928647 -389.158272648 -389.158272648 Force two-norm initial, final = 0.12587 1.01295e-11 Force max component initial, final = 0.105531 6.05091e-12 Final line search alpha, max atom move = 1 6.05091e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90236 | 0.90236 | 0.90236 | 0.0 | 87.80 Neigh | 0.0052555 | 0.0052555 | 0.0052555 | 0.0 | 0.51 Comm | 0.027948 | 0.027948 | 0.027948 | 0.0 | 2.72 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.10 Other | | 0.09096 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1226899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226899 -389.18253 -389.18253 -67.896267 -128.41972 22.781603 -98.050684 -389.18253 0 1226900 -389.18254 -389.18254 49.938032 17.061276 100.38546 32.367362 -389.18254 0 1227000 -389.18327 -389.18327 1.4090849 2.0937137 0.55410353 1.5794373 -389.18327 0 1227100 -389.18327 -389.18327 0.86761378 1.4737227 1.0227948 0.10632386 -389.18327 0 1227200 -389.18328 -389.18328 0.8765918 0.30150767 1.7609771 0.56729062 -389.18328 0 1227300 -389.18328 -389.18328 1.0736095 0.83243087 1.4171632 0.97123439 -389.18328 0 1227400 -389.18328 -389.18328 0.024812457 0.017105268 0.039794637 0.017537465 -389.18328 0 1227500 -389.18328 -389.18328 0.00039992375 0.0047498221 0.0017825281 -0.005332579 -389.18328 0 1227600 -389.18328 -389.18328 0.00071574711 -0.00010812547 0.001255621 0.00099974579 -389.18328 0 1227700 -389.18328 -389.18328 -2.4969342e-07 -2.7914313e-07 -2.0845447e-07 -2.6148265e-07 -389.18328 0 1227800 -389.18328 -389.18328 -6.3247108e-09 -1.1521569e-08 7.5965295e-09 -1.5049093e-08 -389.18328 0 1227835 -389.18328 -389.18328 1.2469597e-08 1.6060733e-08 1.0313523e-08 1.1034536e-08 -389.18328 0 Loop time of 0.990727 on 1 procs for 936 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182527592 -389.183277049 -389.183277049 Force two-norm initial, final = 0.212277 2.67881e-11 Force max component initial, final = 0.155067 1.93935e-11 Final line search alpha, max atom move = 1 1.93935e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86547 | 0.86547 | 0.86547 | 0.0 | 87.36 Neigh | 0.0087402 | 0.0087402 | 0.0087402 | 0.0 | 0.88 Comm | 0.027366 | 0.027366 | 0.027366 | 0.0 | 2.76 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.10 Other | | 0.08794 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1227835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227835 -389.2142 -389.2142 -98.066029 -154.89453 22.902426 -162.20598 -389.2142 0 1227900 -389.2153 -389.2153 8.3156989 -2.4077398 30.354579 -2.999742 -389.2153 0 1228000 -389.21533 -389.21533 0.60387541 0.31796667 0.57612469 0.91753487 -389.21533 0 1228100 -389.21533 -389.21533 1.3362706 2.0156061 2.6972689 -0.70406307 -389.21533 0 1228200 -389.21533 -389.21533 0.067153503 0.1236655 0.13630837 -0.058513361 -389.21533 0 1228300 -389.21533 -389.21533 0.026956704 0.13148867 0.026672177 -0.077290733 -389.21533 0 1228400 -389.21533 -389.21533 5.6068777e-05 -2.6437968e-05 4.1457086e-05 0.00015318721 -389.21533 0 1228500 -389.21533 -389.21533 3.5649903e-05 3.2244795e-05 4.1673921e-05 3.3030994e-05 -389.21533 0 1228600 -389.21533 -389.21533 -1.302341e-07 -7.0564514e-07 3.5885279e-07 -4.3909952e-08 -389.21533 0 1228690 -389.21533 -389.21533 -2.1126545e-09 -3.7731791e-09 -1.7128835e-09 -8.5190095e-10 -389.21533 0 Loop time of 0.928429 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214199921 -389.215334529 -389.215334529 Force two-norm initial, final = 0.287822 7.92974e-12 Force max component initial, final = 0.195831 4.5552e-12 Final line search alpha, max atom move = 1 4.5552e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80756 | 0.80756 | 0.80756 | 0.0 | 86.98 Neigh | 0.011729 | 0.011729 | 0.011729 | 0.0 | 1.26 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 2.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.10 Other | | 0.08237 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1228690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228690 -389.25123 -389.25123 -116.31995 -162.9929 21.455811 -207.42277 -389.25123 0 1228700 -389.25227 -389.25227 -15.831074 86.927849 -106.5007 -27.920367 -389.25227 0 1228800 -389.25257 -389.25257 -0.15643782 -0.60343102 -0.15720183 0.2913194 -389.25257 0 1228900 -389.25258 -389.25258 -0.35957804 -0.71712599 -0.31147305 -0.050135083 -389.25258 0 1229000 -389.25258 -389.25258 -0.90299487 -1.6949121 -0.62403607 -0.39003646 -389.25258 0 1229100 -389.25258 -389.25258 0.088037947 0.10684687 0.081277981 0.075988991 -389.25258 0 1229200 -389.25258 -389.25258 0.0082110251 0.0093030417 0.0051875905 0.010142443 -389.25258 0 1229300 -389.25258 -389.25258 2.827805e-06 3.1731346e-05 -9.3090342e-06 -1.3938897e-05 -389.25258 0 Loop time of 0.648426 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 = -389.251232164 -389.252576949 -389.252576949 Force two-norm initial, final = 0.334801 4.3839e-08 Force max component initial, final = 0.250365 3.82978e-08 Final line search alpha, max atom move = 1 3.82978e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55037 | 0.55037 | 0.55037 | 0.0 | 84.88 Neigh | 0.023339 | 0.023339 | 0.023339 | 0.0 | 3.60 Comm | 0.018565 | 0.018565 | 0.018565 | 0.0 | 2.86 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.10 Other | | 0.05537 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1229300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229300 -389.29072 -389.29072 -121.61618 -153.09407 19.123662 -230.87814 -389.29072 0 1229400 -389.29202 -389.29202 -2.7793782 -11.239808 -5.7238039 8.6254775 -389.29202 0 1229500 -389.29203 -389.29203 0.089037053 0.029480609 0.53507037 -0.29743982 -389.29203 0 1229600 -389.29203 -389.29203 0.00034968226 -0.0022427183 -0.00050013087 0.0037918959 -389.29203 0 1229700 -389.29203 -389.29203 -1.1238833e-06 -1.2842913e-06 -3.7175817e-06 1.6302231e-06 -389.29203 0 1229800 -389.29203 -389.29203 -2.4831187e-07 -3.0018168e-07 -1.508227e-07 -2.9393122e-07 -389.29203 0 1229875 -389.29203 -389.29203 -3.0387035e-09 -3.2137962e-09 -5.5365931e-10 -5.3486551e-09 -389.29203 0 Loop time of 0.637431 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290715169 -389.292027247 -389.292027247 Force two-norm initial, final = 0.349077 9.46058e-12 Force max component initial, final = 0.278607 6.45455e-12 Final line search alpha, max atom move = 1 6.45455e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53546 | 0.53546 | 0.53546 | 0.0 | 84.00 Neigh | 0.027714 | 0.027714 | 0.027714 | 0.0 | 4.35 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 2.88 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.10 Other | | 0.05516 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1229875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229875 -389.32864 -389.32864 -114.26855 -128.98375 17.581965 -231.40385 -389.32864 0 1229900 -389.3296 -389.3296 -8.6343086 -35.930324 0.21253829 9.8148595 -389.3296 0 1230000 -389.3297 -389.3297 0.12210623 0.079351613 0.22779376 0.059173306 -389.3297 0 1230100 -389.3297 -389.3297 -0.44208516 -0.32716955 -0.70310606 -0.29597987 -389.3297 0 1230200 -389.32971 -389.32971 -0.055753983 -0.058103198 -0.16622247 0.05706372 -389.32971 0 1230300 -389.32971 -389.32971 0.056310998 0.033281058 0.015505486 0.12014645 -389.32971 0 1230400 -389.32971 -389.32971 0.0027919909 0.0025083204 0.0022895212 0.0035781311 -389.32971 0 1230500 -389.32971 -389.32971 0.00014169611 0.00013572007 0.00013912999 0.00015023826 -389.32971 0 1230600 -389.32971 -389.32971 7.8975951e-09 -4.9637394e-07 -5.637517e-07 1.0838184e-06 -389.32971 0 1230667 -389.32971 -389.32971 3.6997576e-08 2.3698741e-08 1.0772683e-08 7.6521305e-08 -389.32971 0 Loop time of 0.852282 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328643675 -389.329705026 -389.329705026 Force two-norm initial, final = 0.331781 9.91626e-11 Force max component initial, final = 0.279173 9.23225e-11 Final line search alpha, max atom move = 1 9.23225e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72548 | 0.72548 | 0.72548 | 0.0 | 85.12 Neigh | 0.028276 | 0.028276 | 0.028276 | 0.0 | 3.32 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 2.81 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.07349 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1230667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230667 -389.36034 -389.36034 -96.114067 -97.029116 18.296618 -209.6097 -389.36034 0 1230700 -389.36097 -389.36097 2.6419668 -5.6992799 12.614567 1.0106127 -389.36097 0 1230800 -389.36102 -389.36102 -3.1701611 -3.5713994 -2.7318456 -3.2072383 -389.36102 0 1230900 -389.36102 -389.36102 -1.8209698 -2.1303524 -1.001415 -2.3311421 -389.36102 0 1231000 -389.36103 -389.36103 -0.86347087 -0.82189102 -0.32326989 -1.4452517 -389.36103 0 1231100 -389.36103 -389.36103 0.095656506 0.10512397 -0.04914684 0.23099238 -389.36103 0 1231200 -389.36103 -389.36103 -0.018933628 -0.13235301 -0.090068693 0.16562082 -389.36103 0 1231300 -389.36103 -389.36103 -0.00020248304 0.025436655 -0.036012285 0.0099681807 -389.36103 0 1231400 -389.36103 -389.36103 0.025230097 0.0050836144 0.026411413 0.044195263 -389.36103 0 1231500 -389.36103 -389.36103 -1.8514829e-05 -1.6947066e-05 -2.710056e-05 -1.1496861e-05 -389.36103 0 1231600 -389.36103 -389.36103 3.7182877e-07 4.2860638e-07 3.2868314e-07 3.581968e-07 -389.36103 0 1231660 -389.36103 -389.36103 -6.0979053e-10 -5.6763427e-09 -3.6061483e-09 7.4531194e-09 -389.36103 0 Loop time of 1.0935 on 1 procs for 993 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360339077 -389.36102722 -389.36102722 Force two-norm initial, final = 0.287352 1.42755e-11 Force max component initial, final = 0.252824 8.99032e-12 Final line search alpha, max atom move = 1 8.99032e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94567 | 0.94567 | 0.94567 | 0.0 | 86.48 Neigh | 0.018704 | 0.018704 | 0.018704 | 0.0 | 1.71 Comm | 0.03053 | 0.03053 | 0.03053 | 0.0 | 2.79 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.10 Other | | 0.09732 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1231660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231660 -389.38111 -389.38111 -70.834526 -65.431059 21.578653 -168.65117 -389.38111 0 1231700 -389.38139 -389.38139 -2.0296991 -3.7803921 -3.5209746 1.2122695 -389.38139 0 1231800 -389.38143 -389.38143 1.4969866 2.0656437 2.1008444 0.32447178 -389.38143 0 1231900 -389.38143 -389.38143 -0.098457603 -0.079162808 -0.1134792 -0.1027308 -389.38143 0 1232000 -389.38143 -389.38143 -0.11359792 -0.018466836 -0.14795921 -0.17436771 -389.38143 0 1232100 -389.38143 -389.38143 -0.00079725589 -0.0023497006 -0.0015766578 0.0015345907 -389.38143 0 1232200 -389.38143 -389.38143 -0.00035715705 -0.00030709221 -0.00016159833 -0.00060278062 -389.38143 0 1232300 -389.38143 -389.38143 -1.0493545e-05 -1.4391694e-05 -1.215702e-05 -4.9319214e-06 -389.38143 0 1232400 -389.38143 -389.38143 -2.9554302e-08 -1.0428751e-07 1.4077382e-08 1.547219e-09 -389.38143 0 1232484 -389.38143 -389.38143 -3.0297818e-09 -2.5038707e-09 -2.3569977e-10 -6.3497749e-09 -389.38143 0 Loop time of 0.874746 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 = -389.3811065 -389.381427342 -389.381427342 Force two-norm initial, final = 0.223435 2.00911e-11 Force max component initial, final = 0.203384 7.65808e-12 Final line search alpha, max atom move = 1 7.65808e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74651 | 0.74651 | 0.74651 | 0.0 | 85.34 Neigh | 0.026169 | 0.026169 | 0.026169 | 0.0 | 2.99 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 2.84 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.07619 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1232484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232484 -389.38693 -389.38693 -40.683076 -39.424174 28.98996 -111.61501 -389.38693 0 1232500 -389.38699 -389.38699 -26.493498 -11.777556 -27.632234 -40.070704 -389.38699 0 1232600 -389.38701 -389.38701 -0.29029575 1.8311408 -1.3488477 -1.3531804 -389.38701 0 1232700 -389.38701 -389.38701 0.070495235 0.02040462 -0.16087199 0.35195307 -389.38701 0 1232800 -389.38701 -389.38701 0.10874602 0.082936843 0.064250758 0.17905047 -389.38701 0 1232900 -389.38701 -389.38701 -0.0075058197 -0.0082543196 -0.0089735661 -0.0052895734 -389.38701 0 1233000 -389.38701 -389.38701 -0.00035316085 -0.00043605687 -0.00041453713 -0.00020888855 -389.38701 0 1233100 -389.38701 -389.38701 -3.7910972e-05 -4.4251353e-05 -3.3617295e-05 -3.5864268e-05 -389.38701 0 1233200 -389.38701 -389.38701 -2.1501362e-09 -7.9082427e-08 3.8480526e-08 3.4151493e-08 -389.38701 0 1233300 -389.38701 -389.38701 -2.3125392e-09 -2.7999763e-09 -3.1609924e-09 -9.7664878e-10 -389.38701 0 1233337 -389.38701 -389.38701 1.3280899e-08 -1.1218783e-08 1.3436198e-08 3.7625282e-08 -389.38701 0 Loop time of 0.889492 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386931684 -389.387011211 -389.387011211 Force two-norm initial, final = 0.147551 5.03557e-11 Force max component initial, final = 0.134585 4.53714e-11 Final line search alpha, max atom move = 1 4.53714e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77099 | 0.77099 | 0.77099 | 0.0 | 86.68 Neigh | 0.013329 | 0.013329 | 0.013329 | 0.0 | 1.50 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 2.84 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.07876 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1233337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233337 -389.37518 -389.37518 -5.5752278 -17.546729 40.929611 -40.108566 -389.37518 0 1233400 -389.37525 -389.37525 0.15046867 0.11435584 0.18898528 0.14806488 -389.37525 0 1233500 -389.37525 -389.37525 0.11437653 -0.0053770132 -0.076040036 0.42454664 -389.37525 0 1233600 -389.37525 -389.37525 0.045654436 0.043515598 -0.025478908 0.11892662 -389.37525 0 1233700 -389.37525 -389.37525 0.010355072 0.0069602919 0.002489436 0.021615488 -389.37525 0 1233800 -389.37525 -389.37525 0.00026587156 0.00025612905 0.00025732126 0.00028416437 -389.37525 0 1233900 -389.37525 -389.37525 6.4860427e-07 7.5498229e-07 9.7903164e-07 2.1179886e-07 -389.37525 0 1234000 -389.37525 -389.37525 3.5594745e-08 2.3292643e-08 4.3838952e-08 3.9652642e-08 -389.37525 0 1234014 -389.37525 -389.37525 -1.3201767e-10 -4.9608805e-10 2.8896119e-11 7.1138924e-11 -389.37525 0 Loop time of 0.71113 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375179915 -389.37524954 -389.37524954 Force two-norm initial, final = 0.0787575 1.91278e-12 Force max component initial, final = 0.0493491 5.98154e-13 Final line search alpha, max atom move = 1 5.98154e-13 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62382 | 0.62382 | 0.62382 | 0.0 | 87.72 Neigh | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 0.33 Comm | 0.019441 | 0.019441 | 0.019441 | 0.0 | 2.73 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.10 Other | | 0.0647 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234014 -389.3451 -389.3451 36.267277 5.6886503 55.98455 47.12863 -389.3451 0 1234100 -389.34549 -389.34549 -6.8634271 -7.2572268 -6.7716715 -6.5613831 -389.34549 0 1234200 -389.34549 -389.34549 -1.0564209 -1.6772399 -0.35794948 -1.1340733 -389.34549 0 1234300 -389.34549 -389.34549 -1.023388 -0.37785355 -1.663828 -1.0284825 -389.34549 0 1234400 -389.34549 -389.34549 -0.044029343 -0.11232855 -0.050935754 0.031176275 -389.34549 0 1234500 -389.34549 -389.34549 -0.0018580125 -0.00064420896 0.0014754148 -0.0064052433 -389.34549 0 1234600 -389.34549 -389.34549 0.006996184 0.0081073542 0.007234009 0.0056471887 -389.34549 0 1234700 -389.34549 -389.34549 0.0002506227 0.00022052301 0.00060823446 -7.6889362e-05 -389.34549 0 1234800 -389.34549 -389.34549 -4.5344182e-08 6.7002879e-07 9.0235672e-07 -1.7084181e-06 -389.34549 0 1234900 -389.34549 -389.34549 2.3572571e-09 8.185294e-09 7.4186126e-09 -8.5321354e-09 -389.34549 0 1234909 -389.34549 -389.34549 -3.178363e-08 -3.4304925e-08 -3.8310125e-08 -2.273584e-08 -389.34549 0 Loop time of 0.943849 on 1 procs for 895 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 = -389.34509682 -389.345490215 -389.345490215 Force two-norm initial, final = 0.111858 6.86173e-11 Force max component initial, final = 0.0675008 4.61905e-11 Final line search alpha, max atom move = 1 4.61905e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82908 | 0.82908 | 0.82908 | 0.0 | 87.84 Neigh | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.25 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 2.72 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.10 Other | | 0.08556 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234909 -389.29812 -389.29812 86.229984 40.051355 72.086464 146.55213 -389.29812 0 1235000 -389.29926 -389.29926 0.24014939 -0.80251039 0.74525624 0.7777023 -389.29926 0 1235100 -389.29927 -389.29927 0.72527608 0.19772236 1.6547047 0.32340117 -389.29927 0 1235200 -389.29927 -389.29927 1.1055248 -0.69073216 2.5922394 1.4150673 -389.29927 0 1235300 -389.29927 -389.29927 -0.11325416 -0.014606162 -0.29650488 -0.028651436 -389.29927 0 1235400 -389.29927 -389.29927 0.046969926 0.043706722 0.048777969 0.048425086 -389.29927 0 1235500 -389.29927 -389.29927 -0.00080938034 0.00022670029 -0.00033905882 -0.0023157825 -389.29927 0 1235600 -389.29927 -389.29927 -0.0012252852 -0.00410327 -0.0028356003 0.0032630147 -389.29927 0 1235700 -389.29927 -389.29927 9.2588506e-06 9.4797715e-06 9.0314474e-06 9.2653329e-06 -389.29927 0 1235755 -389.29927 -389.29927 -1.0670901e-08 4.4933394e-07 -1.0234122e-06 5.420656e-07 -389.29927 0 Loop time of 0.88653 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298117696 -389.299267531 -389.299267531 Force two-norm initial, final = 0.229188 1.50109e-09 Force max component initial, final = 0.176713 1.23416e-09 Final line search alpha, max atom move = 1 1.23416e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76016 | 0.76016 | 0.76016 | 0.0 | 85.75 Neigh | 0.023081 | 0.023081 | 0.023081 | 0.0 | 2.60 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 2.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.10 Other | | 0.07698 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1235755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235755 -389.23824 -389.23824 140.90407 85.14067 86.704882 250.86666 -389.23824 0 1235800 -389.24056 -389.24056 -3.1534561 0.65014683 -6.032568 -4.0779472 -389.24056 0 1235900 -389.24062 -389.24062 -0.58314578 -1.6988995 -1.4901329 1.4395951 -389.24062 0 1236000 -389.24062 -389.24062 -0.024088285 -0.085501595 -0.071764694 0.085001435 -389.24062 0 1236100 -389.24062 -389.24062 -0.0080555074 0.020908645 0.0031678862 -0.048243054 -389.24062 0 1236200 -389.24062 -389.24062 -0.00033636804 -0.0045625791 -7.6393882e-05 0.0036298689 -389.24062 0 1236259 -389.24062 -389.24062 -8.4201875e-07 1.6214436e-07 -5.6789376e-06 2.990737e-06 -389.24062 0 Loop time of 0.548258 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238239508 -389.240621534 -389.240621534 Force two-norm initial, final = 0.365352 1.23908e-08 Force max component initial, final = 0.302551 6.85058e-09 Final line search alpha, max atom move = 1 6.85058e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45804 | 0.45804 | 0.45804 | 0.0 | 83.54 Neigh | 0.026859 | 0.026859 | 0.026859 | 0.0 | 4.90 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 2.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.04659 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1236259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236259 -389.1719 -389.1719 195.28799 137.29186 97.209024 351.36309 -389.1719 0 1236300 -389.17562 -389.17562 28.956231 33.11297 29.749569 24.006155 -389.17562 0 1236400 -389.17591 -389.17591 3.0991738 6.5097743 -0.1607368 2.9484838 -389.17591 0 1236500 -389.17591 -389.17591 0.97090434 0.27209902 1.8391675 0.8014465 -389.17591 0 1236600 -389.17591 -389.17591 2.2099994 -0.35687054 4.5847458 2.402123 -389.17591 0 1236700 -389.17592 -389.17592 -0.37146604 -0.32167342 -0.27556341 -0.51716128 -389.17592 0 1236757 -389.17592 -389.17592 0.039999858 0.027289957 0.04945305 0.043256566 -389.17592 0 Loop time of 0.559555 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171897721 -389.175918737 -389.175918737 Force two-norm initial, final = 0.500982 9.96098e-05 Force max component initial, final = 0.423883 5.96848e-05 Final line search alpha, max atom move = 1 5.96848e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45225 | 0.45225 | 0.45225 | 0.0 | 80.82 Neigh | 0.043476 | 0.043476 | 0.043476 | 0.0 | 7.77 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 3.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.10 Other | | 0.04613 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1236757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236757 -389.10719 -389.10719 244.03948 192.49616 101.38329 438.23899 -389.10719 0 1236800 -389.11255 -389.11255 -4.0693274 -1.0040725 0.36557333 -11.569483 -389.11255 0 1236900 -389.113 -389.113 -4.5754002 -1.8735281 -6.8866258 -4.9660468 -389.113 0 1237000 -389.113 -389.113 -0.90253152 -1.1021437 -0.35757677 -1.2478741 -389.113 0 1237100 -389.11301 -389.11301 -1.7119483 -3.3405637 -1.0460794 -0.74920168 -389.11301 0 1237200 -389.11301 -389.11301 0.20068825 0.23082443 0.16494461 0.2062957 -389.11301 0 1237300 -389.11301 -389.11301 0.015574251 0.008038895 0.0090522909 0.029631567 -389.11301 0 1237400 -389.11301 -389.11301 -0.0016881882 -0.0033604149 -0.0032273296 0.00152318 -389.11301 0 1237500 -389.11301 -389.11301 0.00014829386 0.0024976371 -0.0013991512 -0.00065360431 -389.11301 0 1237600 -389.11301 -389.11301 1.4607942e-06 1.4216561e-06 1.5310753e-06 1.4296512e-06 -389.11301 0 1237656 -389.11301 -389.11301 -4.1516697e-08 -5.6334469e-08 -3.4174647e-08 -3.4040974e-08 -389.11301 0 Loop time of 1.0115 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107190616 -389.113006994 -389.113006994 Force two-norm initial, final = 0.62176 8.99382e-11 Force max component initial, final = 0.528929 6.80352e-11 Final line search alpha, max atom move = 1 6.80352e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84355 | 0.84355 | 0.84355 | 0.0 | 83.40 Neigh | 0.051155 | 0.051155 | 0.051155 | 0.0 | 5.06 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 2.91 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.10 Other | | 0.0861 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 105 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 : 1237656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237656 -389.05232 -389.05232 281.69951 246.40445 98.064602 500.62949 -389.05232 0 1237700 -389.05915 -389.05915 -50.16624 -121.04924 -16.671304 -12.778173 -389.05915 0 1237800 -389.05958 -389.05958 -0.89413038 0.17106668 -1.0934293 -1.7600285 -389.05958 0 1237900 -389.05962 -389.05962 0.43922016 0.015513039 0.65287417 0.64927328 -389.05962 0 1238000 -389.05962 -389.05962 0.096626195 0.42406118 -0.010656687 -0.12352591 -389.05962 0 1238100 -389.05962 -389.05962 -0.00073975314 -0.019918854 0.00036425563 0.017335339 -389.05962 0 1238200 -389.05962 -389.05962 -0.00049929149 -0.00029991769 -0.0016785817 0.0004806249 -389.05962 0 1238300 -389.05962 -389.05962 -0.0016980131 -0.0015352147 -0.0013278992 -0.0022309254 -389.05962 0 1238400 -389.05962 -389.05962 1.5574572e-06 3.22262e-06 4.1532885e-08 1.4082186e-06 -389.05962 0 1238500 -389.05962 -389.05962 3.5652289e-09 5.949476e-09 4.0176689e-09 7.285419e-10 -389.05962 0 1238566 -389.05962 -389.05962 3.6995306e-09 2.0338775e-08 -1.9430841e-09 -7.297099e-09 -389.05962 0 Loop time of 1.01892 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052324906 -389.059618966 -389.059618966 Force two-norm initial, final = 0.713657 2.67933e-11 Force max component initial, final = 0.604593 2.45792e-11 Final line search alpha, max atom move = 1 2.45792e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85546 | 0.85546 | 0.85546 | 0.0 | 83.96 Neigh | 0.045795 | 0.045795 | 0.045795 | 0.0 | 4.49 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 2.89 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.09 Other | | 0.08705 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1238566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238566 -389.08192 -389.08192 -188.3361 -64.033876 -159.19676 -341.77768 -389.08192 0 1238600 -389.08399 -389.08399 26.912251 13.599931 21.300091 45.836732 -389.08399 0 1238700 -389.08434 -389.08434 0.58849891 1.8810256 -0.37869765 0.2631688 -389.08434 0 1238800 -389.08434 -389.08434 -0.57601292 -0.29789281 -0.74113926 -0.68900668 -389.08434 0 1238900 -389.08434 -389.08434 -0.31470764 -0.35553872 -0.49661887 -0.091965338 -389.08434 0 1239000 -389.08434 -389.08434 0.022926843 0.19563618 -0.20990221 0.083046561 -389.08434 0 1239100 -389.08434 -389.08434 0.019669186 0.0077700445 0.029671292 0.021566223 -389.08434 0 1239161 -389.08434 -389.08434 0.00020263302 0.0028912622 0.0014353828 -0.0037187459 -389.08434 0 Loop time of 0.675246 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081918392 -389.084342944 -389.084342944 Force two-norm initial, final = 0.472928 6.09052e-06 Force max component initial, final = 0.413055 4.49454e-06 Final line search alpha, max atom move = 1 4.49454e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55717 | 0.55717 | 0.55717 | 0.0 | 82.51 Neigh | 0.040708 | 0.040708 | 0.040708 | 0.0 | 6.03 Comm | 0.019754 | 0.019754 | 0.019754 | 0.0 | 2.93 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.10 Other | | 0.05676 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1239161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239161 -389.03309 -389.03309 280.39942 267.68148 75.128571 498.3882 -389.03309 0 1239200 -389.03936 -389.03936 -102.13018 -60.632473 -143.95743 -101.80064 -389.03936 0 1239300 -389.03996 -389.03996 3.463086 3.5949474 2.7039575 4.090353 -389.03996 0 1239400 -389.03997 -389.03997 0.31207184 0.82427534 0.10499976 0.0069404213 -389.03997 0 1239500 -389.03997 -389.03997 0.98924639 0.88638572 0.62142373 1.4599297 -389.03997 0 1239600 -389.03997 -389.03997 -0.022854066 -0.011215263 -0.0062237366 -0.051123198 -389.03997 0 1239700 -389.03997 -389.03997 -0.045494566 -0.045196642 -0.035597175 -0.05568988 -389.03997 0 1239800 -389.03997 -389.03997 -0.00079333126 -3.8044369e-05 -0.0019884221 -0.00035352734 -389.03997 0 1239900 -389.03997 -389.03997 -9.8092358e-07 -7.3254542e-06 1.9042218e-05 -1.4659534e-05 -389.03997 0 1240000 -389.03997 -389.03997 2.9338795e-08 4.6757025e-08 6.0144571e-08 -1.8885211e-08 -389.03997 0 1240100 -389.03997 -389.03997 -9.8565772e-10 -4.4306834e-09 2.6417791e-09 -1.1680688e-09 -389.03997 0 1240119 -389.03997 -389.03997 -4.0996324e-09 -3.9219232e-09 -3.0728523e-09 -5.3041217e-09 -389.03997 0 Loop time of 1.02947 on 1 procs for 958 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033086951 -389.039973628 -389.039973628 Force two-norm initial, final = 0.714712 9.75747e-12 Force max component initial, final = 0.602049 6.40698e-12 Final line search alpha, max atom move = 1 6.40698e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87435 | 0.87435 | 0.87435 | 0.0 | 84.93 Neigh | 0.036379 | 0.036379 | 0.036379 | 0.0 | 3.53 Comm | 0.029246 | 0.029246 | 0.029246 | 0.0 | 2.84 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.10 Other | | 0.0883 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240119 -389.00439 -389.00439 282.767 292.62655 61.938168 493.73629 -389.00439 0 1240200 -389.01069 -389.01069 2.7453171 -9.626845 11.539382 6.3234147 -389.01069 0 1240300 -389.01086 -389.01086 3.7555591 3.8757952 6.209818 1.181064 -389.01086 0 1240400 -389.01086 -389.01086 -0.40920358 -0.48461374 -0.19342794 -0.54956905 -389.01086 0 1240500 -389.01086 -389.01086 0.00094624138 0.0072712185 0.0029495852 -0.0073820796 -389.01086 0 1240600 -389.01086 -389.01086 -0.00019256962 0.0036538073 -0.0002220233 -0.0040094928 -389.01086 0 1240700 -389.01086 -389.01086 9.3538747e-05 8.8578371e-05 9.15443e-05 0.00010049357 -389.01086 0 1240800 -389.01086 -389.01086 4.1909052e-06 -2.409436e-05 -1.3771578e-05 5.0438654e-05 -389.01086 0 1240900 -389.01086 -389.01086 -9.3828244e-07 -1.1138232e-06 -8.0165156e-07 -8.993726e-07 -389.01086 0 1241000 -389.01086 -389.01086 1.7211854e-08 1.039136e-08 1.2668508e-08 2.8575693e-08 -389.01086 0 1241100 -389.01086 -389.01086 -3.7534802e-09 -4.1254217e-09 -3.1078525e-09 -4.0271663e-09 -389.01086 0 1241113 -389.01086 -389.01086 2.9352455e-09 3.0424352e-09 3.3937329e-09 2.3695685e-09 -389.01086 0 Loop time of 1.12339 on 1 procs for 994 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004385514 -389.010862828 -389.010862828 Force two-norm initial, final = 0.718797 6.50556e-12 Force max component initial, final = 0.596872 4.10667e-12 Final line search alpha, max atom move = 1 4.10667e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94113 | 0.94113 | 0.94113 | 0.0 | 83.78 Neigh | 0.049133 | 0.049133 | 0.049133 | 0.0 | 4.37 Comm | 0.033105 | 0.033105 | 0.033105 | 0.0 | 2.95 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.10 Other | | 0.09869 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 95 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 : 1241113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241113 -388.99089 -388.99089 260.39747 288.91167 45.752722 446.52802 -388.99089 0 1241200 -388.99572 -388.99572 -13.912948 -39.364684 24.43762 -26.81178 -388.99572 0 1241300 -388.99585 -388.99585 0.61225881 2.1289839 -2.592247 2.3000395 -388.99585 0 1241400 -388.99586 -388.99586 1.2870628 1.0297656 0.64822469 2.1831982 -388.99586 0 1241500 -388.99586 -388.99586 -0.38951176 -0.42666762 0.033155082 -0.77502273 -388.99586 0 1241600 -388.99586 -388.99586 -0.0026246478 -0.02670793 0.065035936 -0.04620195 -388.99586 0 1241700 -388.99586 -388.99586 -0.02193954 -0.021635459 -0.027120555 -0.017062606 -388.99586 0 1241800 -388.99586 -388.99586 -3.1787632e-06 2.4199319e-05 -0.00010023745 6.6501838e-05 -388.99586 0 1241867 -388.99586 -388.99586 2.3802772e-08 4.5403223e-08 2.537087e-08 6.3422389e-10 -388.99586 0 Loop time of 0.828035 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990885048 -388.995857704 -388.995857704 Force two-norm initial, final = 0.661737 1.26248e-08 Force max component initial, final = 0.540211 3.15071e-09 Final line search alpha, max atom move = 1 3.15071e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68639 | 0.68639 | 0.68639 | 0.0 | 82.89 Neigh | 0.046986 | 0.046986 | 0.046986 | 0.0 | 5.67 Comm | 0.024542 | 0.024542 | 0.024542 | 0.0 | 2.96 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.0692 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1241867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241867 -388.98797 -388.98797 215.35534 254.3153 28.921501 362.82923 -388.98797 0 1241900 -388.99056 -388.99056 62.390568 95.646338 107.4123 -15.886933 -388.99056 0 1242000 -388.99099 -388.99099 8.2293585 7.0695862 10.76162 6.856869 -388.99099 0 1242100 -388.991 -388.991 -0.28560031 -0.0045704882 -0.47522038 -0.37701006 -388.991 0 1242200 -388.991 -388.991 -0.43584275 -0.36867931 -0.15685492 -0.78199403 -388.991 0 1242300 -388.991 -388.991 -0.1576771 -0.16413917 -0.15086435 -0.15802779 -388.991 0 1242400 -388.991 -388.991 -0.04475965 -0.039302018 -0.052217197 -0.042759733 -388.991 0 1242500 -388.991 -388.991 -2.666696e-05 0.00020580624 -4.0368478e-05 -0.00024543864 -388.991 0 1242600 -388.991 -388.991 4.9963282e-05 5.6820971e-05 5.5668946e-05 3.739993e-05 -388.991 0 1242664 -388.991 -388.991 -4.1403989e-08 -1.2520725e-07 -2.6039775e-08 2.7035059e-08 -388.991 0 Loop time of 0.875022 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987972192 -388.991001745 -388.991001745 Force two-norm initial, final = 0.548596 1.5881e-10 Force max component initial, final = 0.439248 1.51629e-10 Final line search alpha, max atom move = 1 1.51629e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7258 | 0.7258 | 0.7258 | 0.0 | 82.95 Neigh | 0.049499 | 0.049499 | 0.049499 | 0.0 | 5.66 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.96 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.10 Other | | 0.07279 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1242664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242664 -388.99023 -388.99023 154.98434 194.74475 13.166774 257.04149 -388.99023 0 1242700 -388.9915 -388.9915 7.3425945 7.506781 7.6277129 6.8932896 -388.9915 0 1242800 -388.99159 -388.99159 3.0957747 0.64702094 4.872937 3.7673661 -388.99159 0 1242900 -388.9916 -388.9916 2.573678 5.2413847 -1.1882395 3.6678887 -388.9916 0 1243000 -388.99161 -388.99161 2.2307184 0.26281302 2.4982943 3.931048 -388.99161 0 1243100 -388.99162 -388.99162 0.13759167 0.15183131 0.23912691 0.021816788 -388.99162 0 1243200 -388.99162 -388.99162 0.10090393 0.05172398 -0.05133626 0.30232407 -388.99162 0 1243300 -388.99162 -388.99162 0.057621563 0.086407303 0.16596837 -0.079510988 -388.99162 0 1243400 -388.99162 -388.99162 6.4011947e-05 -0.0012028077 0.0011277451 0.00026709839 -388.99162 0 1243500 -388.99162 -388.99162 1.1971112e-06 5.5375171e-07 6.9970764e-07 2.3378742e-06 -388.99162 0 1243578 -388.99162 -388.99162 6.0624966e-09 3.0102472e-09 4.3856587e-09 1.0791584e-08 -388.99162 0 Loop time of 1.01049 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 = -388.990229068 -388.991618117 -388.991618117 Force two-norm initial, final = 0.39762 2.92702e-11 Force max component initial, final = 0.311344 1.30714e-11 Final line search alpha, max atom move = 1 1.30714e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85861 | 0.85861 | 0.85861 | 0.0 | 84.97 Neigh | 0.033943 | 0.033943 | 0.033943 | 0.0 | 3.36 Comm | 0.0289 | 0.0289 | 0.0289 | 0.0 | 2.86 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.10 Other | | 0.08786 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1243578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243578 -388.99362 -388.99362 88.060939 120.20777 -0.78990076 144.76495 -388.99362 0 1243600 -388.99392 -388.99392 -4.8522225 4.5541306 -5.7761056 -13.334693 -388.99392 0 1243700 -388.994 -388.994 -2.892915 2.3133233 -7.490036 -3.5020324 -388.994 0 1243800 -388.994 -388.994 -0.64859592 -0.68685728 -1.1622351 -0.096695399 -388.994 0 1243900 -388.994 -388.994 -0.48027479 -1.0995751 -0.70368351 0.36243419 -388.994 0 1244000 -388.994 -388.994 0.28301391 0.24634991 0.25499909 0.34769274 -388.994 0 1244100 -388.994 -388.994 0.039775078 -0.027323708 -0.025393113 0.17204206 -388.994 0 1244167 -388.994 -388.994 -0.030630794 -0.038443049 -0.05492325 0.0014739165 -388.994 0 Loop time of 0.65073 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993622496 -388.994002991 -388.994002991 Force two-norm initial, final = 0.230885 0.000113495 Force max component initial, final = 0.175411 6.65695e-05 Final line search alpha, max atom move = 1 6.65695e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54281 | 0.54281 | 0.54281 | 0.0 | 83.42 Neigh | 0.033304 | 0.033304 | 0.033304 | 0.0 | 5.12 Comm | 0.018957 | 0.018957 | 0.018957 | 0.0 | 2.91 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.05492 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1244167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244167 -388.99604 -388.99604 18.046497 37.103251 -13.442461 30.478702 -388.99604 0 1244200 -388.99604 -388.99604 -2.0057176 -4.5070324 1.3351326 -2.8452531 -388.99604 0 1244300 -388.99604 -388.99604 -0.97092886 -1.357836 -1.2828142 -0.27213633 -388.99604 0 1244400 -388.99604 -388.99604 -0.32504831 -0.45678347 -0.29556818 -0.22279327 -388.99604 0 1244500 -388.99604 -388.99604 -0.24877384 -0.36535629 -0.39636325 0.015398023 -388.99604 0 1244600 -388.99604 -388.99604 0.0060304367 0.0066408901 0.0055559036 0.0058945164 -388.99604 0 1244700 -388.99604 -388.99604 1.4225444e-05 -9.7863114e-05 0.0001475688 -7.0293573e-06 -388.99604 0 1244800 -388.99604 -388.99604 1.0478401e-06 3.2120651e-06 8.9955464e-07 -9.6809932e-07 -388.99604 0 1244894 -388.99604 -388.99604 1.0110728e-08 1.6629343e-08 -1.4842052e-08 2.8544892e-08 -388.99604 0 Loop time of 0.771866 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996035401 -388.996042409 -388.996042409 Force two-norm initial, final = 0.0605186 4.71279e-11 Force max component initial, final = 0.0449664 3.45943e-11 Final line search alpha, max atom move = 1 3.45943e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68013 | 0.68013 | 0.68013 | 0.0 | 88.11 Neigh | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.20 Comm | 0.02085 | 0.02085 | 0.02085 | 0.0 | 2.70 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.10 Other | | 0.06843 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244894 -388.99707 -388.99707 -52.001148 -48.289964 -25.14439 -82.569091 -388.99707 0 1244900 -388.99719 -388.99719 -29.91668 -22.487702 -50.213685 -17.048654 -388.99719 0 1245000 -388.99729 -388.99729 0.028736494 -0.22634432 0.24574337 0.066810431 -388.99729 0 1245100 -388.99729 -388.99729 -0.34242441 -0.5217293 -0.30323777 -0.20230615 -388.99729 0 1245200 -388.99729 -388.99729 -0.025860042 0.030971535 -0.14953185 0.040980188 -388.99729 0 1245300 -388.99729 -388.99729 0.0010599031 0.0072093315 -0.0054292896 0.0013996673 -388.99729 0 1245400 -388.99729 -388.99729 -4.8194804e-05 -3.9766795e-05 -5.7192065e-05 -4.7625551e-05 -388.99729 0 1245500 -388.99729 -388.99729 9.7252058e-09 4.6282024e-08 -7.8676973e-08 6.1570567e-08 -388.99729 0 1245569 -388.99729 -388.99729 3.1593978e-09 6.3025607e-09 5.3527727e-09 -2.17714e-09 -388.99729 0 Loop time of 0.742062 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 = -388.997065626 -388.997290235 -388.997290235 Force two-norm initial, final = 0.124318 1.06432e-11 Force max component initial, final = 0.100071 7.63767e-12 Final line search alpha, max atom move = 1 7.63767e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64176 | 0.64176 | 0.64176 | 0.0 | 86.48 Neigh | 0.012841 | 0.012841 | 0.012841 | 0.0 | 1.73 Comm | 0.020809 | 0.020809 | 0.020809 | 0.0 | 2.80 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.09 Other | | 0.06581 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1245569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245569 -388.998 -388.998 -118.52223 -128.48387 -36.196052 -190.88677 -388.998 0 1245600 -388.99889 -388.99889 -15.583796 -26.082077 -17.578904 -3.0904068 -388.99889 0 1245700 -388.999 -388.999 -2.0016854 -1.8788092 -2.8992382 -1.2270089 -388.999 0 1245800 -388.999 -388.999 -1.2455498 -2.032456 -0.21298359 -1.4912098 -388.999 0 1245900 -388.999 -388.999 -1.8374634 -2.309912 -2.2632328 -0.93924527 -388.999 0 1246000 -388.999 -388.999 -0.085444157 -0.24464127 0.019555501 -0.031246699 -388.999 0 1246100 -388.999 -388.999 -0.14334217 -0.072028259 -0.26327111 -0.094727131 -388.999 0 1246200 -388.999 -388.999 -0.012763083 0.04032353 -0.060559999 -0.01805278 -388.999 0 1246300 -388.999 -388.999 -7.9292865e-05 -0.0015612918 0.00076677626 0.00055663691 -388.999 0 1246400 -388.999 -388.999 -4.0349908e-07 -2.1973867e-07 -1.0999482e-06 1.0918958e-07 -388.999 0 1246500 -388.999 -388.999 2.2440198e-09 1.4210737e-09 -9.4923752e-09 1.4803361e-08 -388.999 0 1246575 -388.999 -388.999 2.5824455e-08 1.6189905e-08 2.6216276e-08 3.5067183e-08 -388.999 0 Loop time of 1.15964 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998001111 -388.999002756 -388.999002756 Force two-norm initial, final = 0.289906 5.73165e-11 Force max component initial, final = 0.231319 4.24943e-11 Final line search alpha, max atom move = 1 4.24943e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99104 | 0.99104 | 0.99104 | 0.0 | 85.46 Neigh | 0.031159 | 0.031159 | 0.031159 | 0.0 | 2.69 Comm | 0.033159 | 0.033159 | 0.033159 | 0.0 | 2.86 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.10 Other | | 0.1028 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1246575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246575 -389.00175 -389.00175 -180.27623 -198.72021 -47.257614 -294.85086 -389.00175 0 1246600 -389.00377 -389.00377 -5.8497017 -0.82780087 -10.81955 -5.9017539 -389.00377 0 1246700 -389.00407 -389.00407 2.7339552 5.2958935 4.4490392 -1.5430671 -389.00407 0 1246800 -389.00408 -389.00408 0.55510282 0.31188398 -0.592176 1.9456005 -389.00408 0 1246900 -389.00408 -389.00408 0.17853284 0.57934321 -0.069958568 0.02621387 -389.00408 0 1247000 -389.00408 -389.00408 0.0059225199 -0.068173372 -0.03515484 0.12109577 -389.00408 0 1247100 -389.00408 -389.00408 -0.10962969 -0.14041651 -0.20506374 0.016591179 -389.00408 0 1247200 -389.00408 -389.00408 -0.067112168 -0.056364907 -0.051531205 -0.093440392 -389.00408 0 1247300 -389.00408 -389.00408 -7.423523e-05 -0.002418983 -0.0012668363 0.0034631136 -389.00408 0 1247384 -389.00408 -389.00408 -0.0054903316 -0.0061246748 -0.0043106287 -0.0060356912 -389.00408 0 Loop time of 0.886651 on 1 procs for 809 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001753283 -389.004078558 -389.004078558 Force two-norm initial, final = 0.445637 1.20686e-05 Force max component initial, final = 0.357203 7.4176e-06 Final line search alpha, max atom move = 1 7.4176e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75522 | 0.75522 | 0.75522 | 0.0 | 85.18 Neigh | 0.027098 | 0.027098 | 0.027098 | 0.0 | 3.06 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 2.85 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.07803 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1247384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247384 -389.01258 -389.01258 -235.86826 -254.79222 -59.406218 -393.40636 -389.01258 0 1247400 -389.01561 -389.01561 -13.124398 4.9241312 -28.499521 -15.797806 -389.01561 0 1247500 -389.01664 -389.01664 -8.6288982 -8.2267335 -2.2764569 -15.383504 -389.01664 0 1247600 -389.01667 -389.01667 -6.6933064 -10.542589 -4.9121657 -4.6251647 -389.01667 0 1247700 -389.01668 -389.01668 -3.0674492 -4.5128913 -3.2140655 -1.4753909 -389.01668 0 1247800 -389.01669 -389.01669 -1.854782 -1.8877169 -3.428543 -0.24808596 -389.01669 0 1247900 -389.01669 -389.01669 -0.7869991 -0.68718466 -1.3615625 -0.31225015 -389.01669 0 1248000 -389.01669 -389.01669 -1.2738612 -1.2530209 -0.65954084 -1.909022 -389.01669 0 1248100 -389.01669 -389.01669 -0.16270868 0.34671862 -0.24620501 -0.58863966 -389.01669 0 1248192 -389.01669 -389.01669 -0.0032532144 -0.0036499752 -0.0035066661 -0.0026030021 -389.01669 0 Loop time of 0.895278 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012581703 -389.016694084 -389.016694084 Force two-norm initial, final = 0.586834 1.36935e-05 Force max component initial, final = 0.476393 4.41806e-06 Final line search alpha, max atom move = 1 4.41806e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76227 | 0.76227 | 0.76227 | 0.0 | 85.14 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 3.13 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 2.84 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.10 Other | | 0.0785 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1248192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248192 -389.03535 -389.03535 -281.82272 -290.96382 -72.9044 -481.59993 -389.03535 0 1248200 -389.0386 -389.0386 86.993025 53.273061 42.242891 165.46312 -389.0386 0 1248300 -389.0413 -389.0413 1.5254255 1.1373162 0.89524676 2.5437136 -389.0413 0 1248400 -389.04138 -389.04138 0.29290507 0.017778608 -0.42446292 1.2853995 -389.04138 0 1248500 -389.04138 -389.04138 0.85257185 1.0376998 0.73548079 0.78453501 -389.04138 0 1248600 -389.04139 -389.04139 -0.090450363 0.43616129 0.098590518 -0.80610289 -389.04139 0 1248700 -389.04139 -389.04139 -0.060918283 -0.041216895 -0.076587876 -0.064950077 -389.04139 0 1248800 -389.04139 -389.04139 -0.0035482434 -0.0043179507 -0.0060019757 -0.00032480396 -389.04139 0 1248900 -389.04139 -389.04139 0.0011746136 0.0080373706 0.028081812 -0.032595342 -389.04139 0 1249000 -389.04139 -389.04139 3.8646876e-05 2.1207373e-05 2.9530209e-05 6.5203044e-05 -389.04139 0 1249100 -389.04139 -389.04139 -1.3370314e-07 -7.8570256e-08 -1.649513e-06 1.3269738e-06 -389.04139 0 1249200 -389.04139 -389.04139 2.4070249e-09 2.7375119e-09 6.1370842e-09 -1.6535215e-09 -389.04139 0 1249234 -389.04139 -389.04139 6.3772059e-09 4.9213594e-09 6.413267e-09 7.7969914e-09 -389.04139 0 Loop time of 1.15098 on 1 procs for 1042 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03534963 -389.041385367 -389.041385367 Force two-norm initial, final = 0.704939 1.45217e-11 Force max component initial, final = 0.582849 9.43621e-12 Final line search alpha, max atom move = 1 9.43621e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97581 | 0.97581 | 0.97581 | 0.0 | 84.78 Neigh | 0.041831 | 0.041831 | 0.041831 | 0.0 | 3.63 Comm | 0.032647 | 0.032647 | 0.032647 | 0.0 | 2.84 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.10 Other | | 0.09933 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 81 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 : 1249234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249234 -389.07392 -389.07392 -311.9388 -301.00926 -86.009029 -548.7981 -389.07392 0 1249300 -389.08091 -389.08091 -42.304639 -46.089077 -27.424911 -53.399929 -389.08091 0 1249400 -389.08135 -389.08135 2.7468863 0.98810153 4.1844735 3.0680841 -389.08135 0 1249500 -389.08135 -389.08135 -0.17171751 -0.097272685 -0.1720763 -0.24580354 -389.08135 0 1249600 -389.08135 -389.08135 0.00034567165 -3.0116294e-05 0.0033567042 -0.002289573 -389.08135 0 1249700 -389.08135 -389.08135 -0.0011701076 -0.0011782552 -0.0011309245 -0.001201143 -389.08135 0 1249800 -389.08135 -389.08135 -3.8880657e-06 -1.164652e-05 -3.0743144e-05 3.0725467e-05 -389.08135 0 1249900 -389.08135 -389.08135 3.0498098e-08 4.331748e-08 1.4339714e-08 3.3837101e-08 -389.08135 0 1249999 -389.08135 -389.08135 -2.9431064e-10 9.4750885e-09 -3.0103028e-09 -7.3477176e-09 -389.08135 0 Loop time of 0.880429 on 1 procs for 765 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 = -389.073919542 -389.081352173 -389.081352173 Force two-norm initial, final = 0.785423 1.68563e-11 Force max component initial, final = 0.663703 1.14517e-11 Final line search alpha, max atom move = 1 1.14517e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7288 | 0.7288 | 0.7288 | 0.0 | 82.78 Neigh | 0.048888 | 0.048888 | 0.048888 | 0.0 | 5.55 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 2.95 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.09 Other | | 0.07573 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1249999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249999 -389.12882 -389.12882 -319.53004 -282.38384 -94.744786 -581.4615 -389.12882 0 1250000 -389.12898 -389.12898 94.713865 120.4237 243.86914 -80.15125 -389.12898 0 1250100 -389.13633 -389.13633 -8.9066628 -7.2873657 -10.667197 -8.7654252 -389.13633 0 1250200 -389.13649 -389.13649 0.045865232 -0.49093292 -0.06256071 0.69108933 -389.13649 0 1250300 -389.13649 -389.13649 0.4901267 1.2371162 0.090189853 0.143074 -389.13649 0 1250400 -389.13649 -389.13649 -0.24219876 -0.28053119 -0.22798229 -0.21808279 -389.13649 0 1250500 -389.13649 -389.13649 -0.010493547 -0.033925102 -0.014286368 0.016730829 -389.13649 0 1250600 -389.13649 -389.13649 4.6085212e-05 0.00025388883 -3.9891816e-05 -7.5741377e-05 -389.13649 0 1250650 -389.13649 -389.13649 5.1872153e-06 8.5752924e-06 -3.5006357e-07 7.3364169e-06 -389.13649 0 Loop time of 0.750098 on 1 procs for 651 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 = -389.128822029 -389.136494423 -389.136494423 Force two-norm initial, final = 0.812668 1.63249e-08 Force max component initial, final = 0.702663 1.03558e-08 Final line search alpha, max atom move = 1 1.03558e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61792 | 0.61792 | 0.61792 | 0.0 | 82.38 Neigh | 0.046587 | 0.046587 | 0.046587 | 0.0 | 6.21 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 2.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06253 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1250650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250650 -389.19598 -389.19598 -304.8421 -241.78981 -97.089353 -575.64714 -389.19598 0 1250700 -389.20201 -389.20201 62.972092 101.4813 28.611181 58.823797 -389.20201 0 1250800 -389.20268 -389.20268 2.033504 3.2253173 2.6124134 0.26278136 -389.20268 0 1250900 -389.20271 -389.20271 1.9848453 4.5394932 -0.020476636 1.4355195 -389.20271 0 1251000 -389.20272 -389.20272 1.3037072 0.49896211 2.063408 1.3487515 -389.20272 0 1251100 -389.20274 -389.20274 -1.4215132 -0.44091972 -2.7407284 -1.0828914 -389.20274 0 1251200 -389.20274 -389.20274 -1.1568765 -1.9029268 -0.64257453 -0.92512834 -389.20274 0 1251300 -389.20274 -389.20274 -0.47493786 -0.6915757 -0.13497634 -0.59826154 -389.20274 0 1251400 -389.20274 -389.20274 -0.027999876 0.097999813 -0.19352527 0.011525826 -389.20274 0 1251500 -389.20274 -389.20274 -0.01544678 -0.023292678 -0.0040454767 -0.019002186 -389.20274 0 1251600 -389.20274 -389.20274 -0.00021695301 -0.00019681727 -0.00045820626 4.1645056e-06 -389.20274 0 1251700 -389.20274 -389.20274 -9.9102921e-08 -1.4866108e-07 -1.0979518e-07 -3.8852499e-08 -389.20274 0 1251795 -389.20274 -389.20274 6.4575571e-09 -2.0858307e-08 1.3745918e-08 2.6485061e-08 -389.20274 0 Loop time of 1.28308 on 1 procs for 1145 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195979322 -389.202737699 -389.202737699 Force two-norm initial, final = 0.786194 4.42931e-11 Force max component initial, final = 0.695114 3.19853e-11 Final line search alpha, max atom move = 1 3.19853e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 84.73 Neigh | 0.049211 | 0.049211 | 0.049211 | 0.0 | 3.84 Comm | 0.03617 | 0.03617 | 0.03617 | 0.0 | 2.82 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.09 Other | | 0.1092 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1251795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251795 -389.2679 -389.2679 -272.34072 -189.94173 -92.118715 -534.96171 -389.2679 0 1251800 -389.27045 -389.27045 150.56306 42.158912 -228.36342 637.8937 -389.27045 0 1251900 -389.27301 -389.27301 1.3614744 12.962109 -9.3364684 0.4587828 -389.27301 0 1252000 -389.27307 -389.27307 -0.58355335 -0.98303093 -0.20296566 -0.56466346 -389.27307 0 1252100 -389.27307 -389.27307 -0.15984637 -0.0069666506 -0.23061064 -0.24196182 -389.27307 0 1252200 -389.27308 -389.27308 0.1413245 0.074196634 0.14512345 0.20465342 -389.27308 0 1252300 -389.27308 -389.27308 -0.00030817452 -0.0040289553 -0.0024232712 0.005527703 -389.27308 0 1252400 -389.27308 -389.27308 -7.9374652e-06 -8.3038015e-06 -1.2888883e-05 -2.6197112e-06 -389.27308 0 1252500 -389.27308 -389.27308 -1.9681965e-09 -1.0638886e-08 1.5440822e-08 -1.0706526e-08 -389.27308 0 1252597 -389.27308 -389.27308 -4.056492e-09 -1.5031239e-08 9.6500428e-09 -6.7882798e-09 -389.27308 0 Loop time of 0.889053 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 = -389.267896644 -389.273075069 -389.273075069 Force two-norm initial, final = 0.715144 2.4015e-11 Force max component initial, final = 0.645554 1.81274e-11 Final line search alpha, max atom move = 1 1.81274e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75671 | 0.75671 | 0.75671 | 0.0 | 85.11 Neigh | 0.030055 | 0.030055 | 0.030055 | 0.0 | 3.38 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 2.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.07599 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1252597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252597 -389.33599 -389.33599 -228.44502 -137.4832 -80.261326 -467.59054 -389.33599 0 1252600 -389.33624 -389.33624 245.50641 184.502 142.23361 409.78363 -389.33624 0 1252700 -389.33939 -389.33939 5.6144612 6.2177291 1.1154885 9.510166 -389.33939 0 1252800 -389.33946 -389.33946 2.2123753 6.6010405 -1.2194052 1.2554907 -389.33946 0 1252900 -389.33946 -389.33946 0.66782705 0.34907778 0.76846374 0.88593963 -389.33946 0 1253000 -389.33946 -389.33946 2.0733694 4.1536909 2.8275075 -0.76109034 -389.33946 0 1253100 -389.33946 -389.33946 0.59334387 0.6933516 0.015427238 1.0712528 -389.33946 0 1253200 -389.33946 -389.33946 0.49868907 0.30693215 0.22747076 0.96166431 -389.33946 0 1253300 -389.33946 -389.33946 0.044136904 -0.073359109 0.36863765 -0.16286783 -389.33946 0 1253400 -389.33946 -389.33946 0.0027169016 0.0023261001 0.0033592928 0.002465312 -389.33946 0 1253441 -389.33946 -389.33946 -0.00011742418 -0.00026369262 -0.00022390201 0.00013532208 -389.33946 0 Loop time of 0.981827 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335986102 -389.339461161 -389.339461161 Force two-norm initial, final = 0.613059 1.3489e-06 Force max component initial, final = 0.563944 3.43793e-07 Final line search alpha, max atom move = 1 3.43793e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81915 | 0.81915 | 0.81915 | 0.0 | 83.43 Neigh | 0.04934 | 0.04934 | 0.04934 | 0.0 | 5.03 Comm | 0.02875 | 0.02875 | 0.02875 | 0.0 | 2.93 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.09 Other | | 0.08347 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 109 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 : 1253441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253441 -389.39254 -389.39254 -180.28109 -94.397789 -63.348128 -383.09734 -389.39254 0 1253500 -389.39447 -389.39447 -12.686691 -14.421801 -8.4066943 -15.231577 -389.39447 0 1253600 -389.39455 -389.39455 3.379186 0.43056593 -4.6301076 14.3371 -389.39455 0 1253700 -389.39455 -389.39455 -0.41641658 -0.66214464 0.089763708 -0.67686881 -389.39455 0 1253800 -389.39455 -389.39455 0.022654737 0.061847489 -0.13630649 0.14242322 -389.39455 0 1253900 -389.39455 -389.39455 0.034902713 0.04250678 0.035718682 0.026482677 -389.39455 0 1254000 -389.39455 -389.39455 -0.0021510295 -0.00064917862 -0.0099301955 0.0041262856 -389.39455 0 1254100 -389.39455 -389.39455 0.00011167493 0.00013791756 9.984307e-05 9.7264171e-05 -389.39455 0 1254200 -389.39455 -389.39455 -1.1760815e-08 -1.7771367e-07 1.1588085e-07 2.6550371e-08 -389.39455 0 1254292 -389.39455 -389.39455 -2.1672301e-08 -3.4616421e-08 -1.1496578e-08 -1.8903905e-08 -389.39455 0 Loop time of 0.983021 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392542873 -389.394553819 -389.394553819 Force two-norm initial, final = 0.494093 4.96504e-11 Force max component initial, final = 0.461841 4.17137e-11 Final line search alpha, max atom move = 1 4.17137e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83336 | 0.83336 | 0.83336 | 0.0 | 84.78 Neigh | 0.03499 | 0.03499 | 0.03499 | 0.0 | 3.56 Comm | 0.027918 | 0.027918 | 0.027918 | 0.0 | 2.84 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.10 Other | | 0.08562 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 67 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 : 1254292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254292 -389.43191 -389.43191 -132.18796 -65.10878 -43.734564 -287.72055 -389.43191 0 1254300 -389.43243 -389.43243 -27.36533 -47.189803 -92.98849 58.082302 -389.43243 0 1254400 -389.43284 -389.43284 -0.51498168 -0.47346685 -0.27509723 -0.79638096 -389.43284 0 1254500 -389.43284 -389.43284 -0.66591445 -0.44305551 -1.0391572 -0.51553069 -389.43284 0 1254600 -389.43284 -389.43284 -0.011547061 0.0038671268 -0.01691286 -0.02159545 -389.43284 0 1254700 -389.43284 -389.43284 -6.5590341e-05 -0.0051207405 6.7350103e-05 0.0048566194 -389.43284 0 1254772 -389.43284 -389.43284 -1.811456e-07 -3.4785273e-05 0.00010182619 -6.7584352e-05 -389.43284 0 Loop time of 0.551149 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431907094 -389.432842452 -389.432842452 Force two-norm initial, final = 0.366441 5.16189e-07 Force max component initial, final = 0.34675 1.27593e-07 Final line search alpha, max atom move = 1 1.27593e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46564 | 0.46564 | 0.46564 | 0.0 | 84.49 Neigh | 0.021066 | 0.021066 | 0.021066 | 0.0 | 3.82 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 2.87 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04803 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1254772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254772 -389.45076 -389.45076 -82.919383 -42.534525 -23.786978 -182.43664 -389.45076 0 1254800 -389.45099 -389.45099 0.64666578 -1.5996792 2.4440843 1.0955922 -389.45099 0 1254900 -389.45104 -389.45104 -0.70754022 -1.3742292 0.34624369 -1.0946351 -389.45104 0 1255000 -389.45104 -389.45104 -0.43758695 0.2511841 -0.9346881 -0.62925685 -389.45104 0 1255100 -389.45104 -389.45104 -0.2465864 -0.40751105 -0.1050951 -0.22715307 -389.45104 0 1255200 -389.45104 -389.45104 0.0018646497 0.033443215 -0.039693774 0.011844509 -389.45104 0 1255300 -389.45104 -389.45104 -0.0010252497 -0.0007939573 -0.00043188294 -0.0018499088 -389.45104 0 1255400 -389.45104 -389.45104 -8.5073354e-05 -7.6014332e-05 -0.00017424945 -4.956278e-06 -389.45104 0 1255500 -389.45104 -389.45104 -5.173378e-05 -5.3597982e-05 -1.9878603e-05 -8.1724755e-05 -389.45104 0 1255514 -389.45104 -389.45104 -7.0187308e-07 -8.8496207e-07 -4.2565049e-07 -7.9500668e-07 -389.45104 0 Loop time of 0.789307 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450764037 -389.451039732 -389.451039732 Force two-norm initial, final = 0.229892 7.39651e-09 Force max component initial, final = 0.219817 1.69147e-09 Final line search alpha, max atom move = 1 1.69147e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68006 | 0.68006 | 0.68006 | 0.0 | 86.16 Neigh | 0.01905 | 0.01905 | 0.01905 | 0.0 | 2.41 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.75 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.0675 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1255514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255514 -389.44816 -389.44816 -33.075733 -19.520055 -5.9747355 -73.732407 -389.44816 0 1255600 -389.4482 -389.4482 0.45894614 1.4640798 0.52006721 -0.60730855 -389.4482 0 1255700 -389.4482 -389.4482 0.22554762 0.23766337 0.34399243 0.094987047 -389.4482 0 1255800 -389.4482 -389.4482 -0.0011015865 -0.0011055947 -0.0011605327 -0.0010386319 -389.4482 0 1255900 -389.4482 -389.4482 -4.9826755e-06 -5.4983696e-05 1.3953361e-05 2.6082308e-05 -389.4482 0 1256000 -389.4482 -389.4482 -1.5898446e-09 1.5576315e-09 -5.018104e-09 -1.3090612e-09 -389.4482 0 1256050 -389.4482 -389.4482 -3.8706531e-10 7.1328083e-09 -5.566133e-09 -2.7278712e-09 -389.4482 0 Loop time of 0.60126 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448164468 -389.448196157 -389.448196157 Force two-norm initial, final = 0.0932265 1.18919e-11 Force max component initial, final = 0.0888281 8.59268e-12 Final line search alpha, max atom move = 1 8.59268e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51895 | 0.51895 | 0.51895 | 0.0 | 86.31 Neigh | 0.012171 | 0.012171 | 0.012171 | 0.0 | 2.02 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 2.76 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.05282 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1256050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256050 -389.42563 -389.42563 15.948616 6.4534012 8.502144 32.890302 -389.42563 0 1256100 -389.42579 -389.42579 -1.0069078 0.3856208 -1.625921 -1.7804233 -389.42579 0 1256200 -389.42579 -389.42579 -0.14417398 0.08416886 -0.43683714 -0.079853651 -389.42579 0 1256300 -389.42579 -389.42579 -0.24166414 -0.22541809 -0.28371794 -0.21585639 -389.42579 0 1256400 -389.42579 -389.42579 -0.18925626 -0.11388948 -0.28835604 -0.16552326 -389.42579 0 1256500 -389.42579 -389.42579 -0.007484007 0.017545903 -0.005369391 -0.034628533 -389.42579 0 1256600 -389.42579 -389.42579 2.7404028e-07 -4.6080008e-07 4.0583752e-08 1.2423372e-06 -389.42579 0 1256700 -389.42579 -389.42579 -4.6515786e-08 -1.2838662e-07 9.955037e-08 -1.1071111e-07 -389.42579 0 1256764 -389.42579 -389.42579 -2.0053485e-09 -2.7949767e-09 7.8536983e-11 -3.2996059e-09 -389.42579 0 Loop time of 0.765949 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 = -389.425634463 -389.425788141 -389.425788141 Force two-norm initial, final = 0.0611624 6.25737e-12 Force max component initial, final = 0.0396223 3.97492e-12 Final line search alpha, max atom move = 1 3.97492e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66808 | 0.66808 | 0.66808 | 0.0 | 87.22 Neigh | 0.0094259 | 0.0094259 | 0.0094259 | 0.0 | 1.23 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 2.72 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.10 Other | | 0.06671 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1256764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256764 -389.38676 -389.38676 65.196779 40.958299 19.759255 134.87278 -389.38676 0 1256800 -389.3873 -389.3873 -0.080000251 6.3521679 -4.9839392 -1.6082295 -389.3873 0 1256900 -389.38732 -389.38732 1.0907083 1.4315339 0.39359485 1.4469961 -389.38732 0 1257000 -389.38733 -389.38733 2.6470421 1.819015 4.2225306 1.8995809 -389.38733 0 1257100 -389.38733 -389.38733 1.1106217 1.0313784 1.70531 0.5951765 -389.38733 0 1257200 -389.38733 -389.38733 -1.402635 -1.3506666 -1.7021901 -1.1550484 -389.38733 0 1257300 -389.38733 -389.38733 0.017609083 0.019026231 0.012324693 0.021476324 -389.38733 0 1257400 -389.38733 -389.38733 -0.00042545155 -0.00030178568 0.0012037336 -0.0021783026 -389.38733 0 1257500 -389.38733 -389.38733 4.572265e-06 -2.9830167e-05 -6.3451428e-06 4.9892104e-05 -389.38733 0 1257600 -389.38733 -389.38733 -5.450574e-09 -1.487923e-07 1.7656024e-07 -4.4119669e-08 -389.38733 0 1257700 -389.38733 -389.38733 -8.6471279e-09 -1.0603686e-08 -6.6183023e-09 -8.7193956e-09 -389.38733 0 1257743 -389.38733 -389.38733 1.584483e-09 1.5802421e-09 2.2523128e-09 9.2089425e-10 -389.38733 0 Loop time of 1.07126 on 1 procs for 979 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3867626 -389.387330627 -389.387330627 Force two-norm initial, final = 0.187165 5.25164e-12 Force max component initial, final = 0.162484 2.71383e-12 Final line search alpha, max atom move = 1 2.71383e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93063 | 0.93063 | 0.93063 | 0.0 | 86.87 Neigh | 0.015777 | 0.015777 | 0.015777 | 0.0 | 1.47 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 2.77 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.10 Other | | 0.09392 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1257743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257743 -389.33665 -389.33665 111.34469 80.29108 27.312067 226.43092 -389.33665 0 1257800 -389.33775 -389.33775 5.804214 2.9113987 6.2966678 8.2045754 -389.33775 0 1257900 -389.33782 -389.33782 0.57324335 1.4709236 0.21814309 0.030663406 -389.33782 0 1258000 -389.33782 -389.33782 0.4824563 0.95435266 0.67213416 -0.17911792 -389.33782 0 1258100 -389.33782 -389.33782 -0.53208817 -1.1542493 -1.3258665 0.88385127 -389.33782 0 1258200 -389.33782 -389.33782 -0.08748664 -0.075210969 -0.10561274 -0.081636213 -389.33782 0 1258300 -389.33782 -389.33782 -0.00039617549 -0.00039381046 -0.00040521041 -0.00038950561 -389.33782 0 1258400 -389.33782 -389.33782 -2.3150615e-05 -2.5218724e-05 -1.9920111e-05 -2.431301e-05 -389.33782 0 1258500 -389.33782 -389.33782 -4.5164591e-11 3.1003302e-09 4.828277e-09 -8.064101e-09 -389.33782 0 1258591 -389.33782 -389.33782 6.2316375e-09 4.1026106e-09 1.0304033e-08 4.2882688e-09 -389.33782 0 Loop time of 0.942485 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336647349 -389.337821803 -389.337821803 Force two-norm initial, final = 0.307811 1.96786e-11 Force max component initial, final = 0.272819 1.24186e-11 Final line search alpha, max atom move = 1 1.24186e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80669 | 0.80669 | 0.80669 | 0.0 | 85.59 Neigh | 0.026227 | 0.026227 | 0.026227 | 0.0 | 2.78 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 2.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.10 Other | | 0.08204 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1258591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258591 -389.28129 -389.28129 151.22214 119.5929 31.216218 302.85729 -389.28129 0 1258600 -389.28253 -389.28253 -139.22858 -180.84564 45.936087 -282.7762 -389.28253 0 1258700 -389.28313 -389.28313 1.9800486 -1.5031148 1.1685936 6.2746669 -389.28313 0 1258800 -389.28313 -389.28313 2.0782276 -0.54997067 1.354543 5.4301105 -389.28313 0 1258900 -389.28313 -389.28313 0.61049412 0.31869056 1.1359178 0.37687403 -389.28313 0 1259000 -389.28314 -389.28314 -0.091225807 -0.0072009093 -0.20535397 -0.061122543 -389.28314 0 1259093 -389.28314 -389.28314 -0.0032229982 -0.0024904243 -0.0038619353 -0.003316635 -389.28314 0 Loop time of 0.583153 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281293482 -389.28313559 -389.28313559 Force two-norm initial, final = 0.410924 8.70074e-06 Force max component initial, final = 0.364979 4.6561e-06 Final line search alpha, max atom move = 1 4.6561e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47922 | 0.47922 | 0.47922 | 0.0 | 82.18 Neigh | 0.037197 | 0.037197 | 0.037197 | 0.0 | 6.38 Comm | 0.017281 | 0.017281 | 0.017281 | 0.0 | 2.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.09 Other | | 0.0488 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1259093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259093 -389.22682 -389.22682 181.36669 153.8309 31.714822 358.55436 -389.22682 0 1259100 -389.22817 -389.22817 -23.012616 -22.011129 -8.4717067 -38.555014 -389.22817 0 1259200 -389.22921 -389.22921 2.407153 -1.382271 3.2904895 5.3132404 -389.22921 0 1259300 -389.22923 -389.22923 0.82100086 1.4727427 0.24531506 0.74494477 -389.22923 0 1259400 -389.22923 -389.22923 -0.41360733 -0.23605849 -0.57332705 -0.43143645 -389.22923 0 1259500 -389.22923 -389.22923 0.10614873 0.031895214 0.14497323 0.14157774 -389.22923 0 1259600 -389.22923 -389.22923 -0.0087515685 -0.0078980672 -0.0060463324 -0.012310306 -389.22923 0 1259700 -389.22923 -389.22923 0.036964894 0.036891492 0.055694917 0.018308275 -389.22923 0 1259800 -389.22923 -389.22923 0.0010838425 0.00066623685 0.0013974294 0.0011878611 -389.22923 0 1259900 -389.22923 -389.22923 -0.0024897743 -0.0025432164 -0.0018640623 -0.0030620442 -389.22923 0 1260000 -389.22923 -389.22923 8.5978839e-06 2.7601217e-06 -1.4890645e-05 3.7924175e-05 -389.22923 0 1260100 -389.22923 -389.22923 -3.6108511e-07 -4.6802909e-07 -2.982664e-07 -3.1695986e-07 -389.22923 0 1260192 -389.22923 -389.22923 -8.8427554e-10 1.2439024e-09 -3.9812433e-10 -3.4986047e-09 -389.22923 0 Loop time of 1.19923 on 1 procs for 1099 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226821144 -389.229225678 -389.229225678 Force two-norm initial, final = 0.487808 1.35661e-11 Force max component initial, final = 0.432227 4.21698e-12 Final line search alpha, max atom move = 1 4.21698e-12 Iterations, force evaluations = 1099 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 85.67 Neigh | 0.033144 | 0.033144 | 0.033144 | 0.0 | 2.76 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 2.81 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.09 Other | | 0.1036 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1260192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260192 -389.17855 -389.17855 198.51735 177.6551 29.684686 388.21227 -389.17855 0 1260200 -389.18001 -389.18001 90.721431 77.560468 32.718438 161.88539 -389.18001 0 1260300 -389.18123 -389.18123 -0.65293861 0.99186583 -1.4152246 -1.5354571 -389.18123 0 1260400 -389.18123 -389.18123 0.72308583 1.3395742 0.34776061 0.48192269 -389.18123 0 1260500 -389.18123 -389.18123 0.64041666 1.3820752 0.7946219 -0.25544716 -389.18123 0 1260600 -389.18123 -389.18123 -0.21017233 -0.43766964 -1.2259748 1.0331275 -389.18123 0 1260700 -389.18123 -389.18123 8.2974133e-05 0.0057628686 -0.0038610241 -0.0016529221 -389.18123 0 1260800 -389.18123 -389.18123 3.4908962e-06 3.2124214e-05 -2.0777082e-05 -8.744442e-07 -389.18123 0 1260900 -389.18123 -389.18123 -1.5650255e-08 1.5488147e-06 -4.4689781e-07 -1.1488676e-06 -389.18123 0 1261000 -389.18123 -389.18123 5.2768419e-09 2.3535585e-09 8.5866246e-09 4.8903425e-09 -389.18123 0 1261008 -389.18123 -389.18123 1.3141793e-08 -5.1509974e-09 2.7635364e-08 1.6941011e-08 -389.18123 0 Loop time of 0.897504 on 1 procs for 816 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 = -389.178552883 -389.18123234 -389.18123234 Force two-norm initial, final = 0.530185 4.09901e-11 Force max component initial, final = 0.468151 3.3348e-11 Final line search alpha, max atom move = 1 3.3348e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75828 | 0.75828 | 0.75828 | 0.0 | 84.49 Neigh | 0.035642 | 0.035642 | 0.035642 | 0.0 | 3.97 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 2.89 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.07658 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1261008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261008 -389.14017 -389.14017 199.81057 185.54637 26.306066 387.57929 -389.14017 0 1261100 -389.14265 -389.14265 -2.3074001 -3.2158513 7.8170853 -11.523434 -389.14265 0 1261200 -389.1427 -389.1427 -1.6917101 -1.5408394 -0.25225037 -3.2820406 -389.1427 0 1261300 -389.1427 -389.1427 -1.2628681 -0.49315798 -1.196702 -2.0987443 -389.1427 0 1261400 -389.1427 -389.1427 -0.18223101 -0.20274755 -0.13263333 -0.21131214 -389.1427 0 1261500 -389.1427 -389.1427 -0.033574394 0.0025015289 -0.10535611 0.0021313977 -389.1427 0 1261600 -389.1427 -389.1427 -0.0010343668 -0.010491043 -0.0015652603 0.0089532025 -389.1427 0 1261700 -389.1427 -389.1427 -0.0007312373 -0.00010114639 -0.0011567282 -0.00093583734 -389.1427 0 1261800 -389.1427 -389.1427 -3.2651729e-07 -3.5770595e-07 -1.9036918e-07 -4.3147673e-07 -389.1427 0 1261900 -389.1427 -389.1427 3.559249e-09 -1.2362604e-08 1.2322112e-08 1.0718239e-08 -389.1427 0 1261942 -389.1427 -389.1427 -1.3572775e-09 -8.5504554e-10 -2.9900714e-10 -2.9177799e-09 -389.1427 0 Loop time of 1.07308 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140173704 -389.142701155 -389.142701155 Force two-norm initial, final = 0.530799 4.91231e-12 Force max component initial, final = 0.467585 3.5197e-12 Final line search alpha, max atom move = 1 3.5197e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90219 | 0.90219 | 0.90219 | 0.0 | 84.07 Neigh | 0.046567 | 0.046567 | 0.046567 | 0.0 | 4.34 Comm | 0.030843 | 0.030843 | 0.030843 | 0.0 | 2.87 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.10 Other | | 0.09218 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261942 -389.11324 -389.11324 183.33203 172.73525 22.564245 354.69658 -389.11324 0 1262000 -389.11496 -389.11496 -12.971464 -33.525076 -40.695638 35.306321 -389.11496 0 1262100 -389.11519 -389.11519 -13.064454 -14.983199 -10.154093 -14.056069 -389.11519 0 1262200 -389.11519 -389.11519 -0.13568514 -0.075616528 -0.11658028 -0.21485861 -389.11519 0 1262263 -389.11519 -389.11519 -0.0021176823 -0.024057863 0.0085882429 0.0091165728 -389.11519 0 Loop time of 0.398995 on 1 procs for 321 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113244524 -389.115191603 -389.115191603 Force two-norm initial, final = 0.485167 7.13298e-05 Force max component initial, final = 0.428103 2.90444e-05 Final line search alpha, max atom move = 1 2.90444e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30887 | 0.30887 | 0.30887 | 0.0 | 77.41 Neigh | 0.045685 | 0.045685 | 0.045685 | 0.0 | 11.45 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 3.12 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.10 Other | | 0.03155 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1262263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262263 -389.09736 -389.09736 149.23704 137.01927 18.905799 291.78606 -389.09736 0 1262300 -389.09836 -389.09836 -10.891352 -26.116173 -13.87905 7.3211668 -389.09836 0 1262400 -389.0985 -389.0985 -0.50271962 -0.66173112 -0.74186274 -0.10456499 -389.0985 0 1262500 -389.0985 -389.0985 -0.43212332 -0.74959937 -0.24440875 -0.30236183 -389.0985 0 1262600 -389.0985 -389.0985 -0.30394639 -0.43060892 -0.24537147 -0.23585876 -389.0985 0 1262700 -389.0985 -389.0985 -0.019463362 -0.037870104 -0.020195464 -0.00032451917 -389.0985 0 1262702 -389.0985 -389.0985 -0.0016113702 -0.0041823389 0.00069534441 -0.001347116 -389.0985 0 Loop time of 0.531726 on 1 procs for 439 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097364485 -389.098502714 -389.098502714 Force two-norm initial, final = 0.394767 8.67044e-06 Force max component initial, final = 0.352317 5.05105e-06 Final line search alpha, max atom move = 1 5.05105e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42516 | 0.42516 | 0.42516 | 0.0 | 79.96 Neigh | 0.045247 | 0.045247 | 0.045247 | 0.0 | 8.51 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 3.08 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.04436 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1262702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262702 -389.09109 -389.09109 102.97331 83.169803 15.93521 209.81491 -389.09109 0 1262800 -389.09153 -389.09153 0.29028045 1.8125924 -1.3715936 0.4298425 -389.09153 0 1262900 -389.09153 -389.09153 -0.008186148 -9.1908454e-05 -0.015685979 -0.0087805566 -389.09153 0 1262987 -389.09153 -389.09153 -0.06214998 -0.12121523 -0.026244262 -0.038990454 -389.09153 0 Loop time of 0.317974 on 1 procs for 285 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 = -389.091091258 -389.091527388 -389.091527388 Force two-norm initial, final = 0.275175 0.000161784 Force max component initial, final = 0.253424 0.000146433 Final line search alpha, max atom move = 1 0.000146433 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2517 | 0.2517 | 0.2517 | 0.0 | 79.16 Neigh | 0.030687 | 0.030687 | 0.030687 | 0.0 | 9.65 Comm | 0.0098808 | 0.0098808 | 0.0098808 | 0.0 | 3.11 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.10 Other | | 0.02536 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1262987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262987 -389.0931 -389.0931 50.027831 18.351171 13.707296 118.02503 -389.0931 0 1263000 -389.09314 -389.09314 14.212949 15.78748 15.72791 11.123457 -389.09314 0 1263100 -389.09318 -389.09318 0.0067369558 0.013194342 0.114778 -0.10776148 -389.09318 0 1263200 -389.09318 -389.09318 0.052199363 0.040197362 0.045820872 0.070579856 -389.09318 0 1263300 -389.09318 -389.09318 0.059500677 0.060325992 0.061050266 0.057125774 -389.09318 0 1263320 -389.09318 -389.09318 -0.01336992 0.0081827009 -0.018112537 -0.030179923 -389.09318 0 Loop time of 0.36376 on 1 procs for 333 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 = -389.093101259 -389.093178068 -389.093178068 Force two-norm initial, final = 0.146103 4.95493e-05 Force max component initial, final = 0.142587 3.64585e-05 Final line search alpha, max atom move = 1 3.64585e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30092 | 0.30092 | 0.30092 | 0.0 | 82.72 Neigh | 0.021208 | 0.021208 | 0.021208 | 0.0 | 5.83 Comm | 0.010727 | 0.010727 | 0.010727 | 0.0 | 2.95 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.10 Other | | 0.03045 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1263320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263320 -389.10275 -389.10275 -2.5534995 -45.732106 13.764151 24.307456 -389.10275 0 1263400 -389.10289 -389.10289 0.30044847 0.33765013 0.10041163 0.46328364 -389.10289 0 1263500 -389.10289 -389.10289 0.30145643 0.54425413 0.018022725 0.34209243 -389.10289 0 1263600 -389.10289 -389.10289 0.069704752 0.085521115 0.14154452 -0.017951377 -389.10289 0 1263700 -389.10289 -389.10289 -0.00014197449 0.03953311 -0.025835616 -0.014123418 -389.10289 0 1263800 -389.10289 -389.10289 -2.6463215e-06 -1.615306e-05 0.000143338 -0.00013512391 -389.10289 0 1263900 -389.10289 -389.10289 -2.0928033e-07 1.7043254e-07 -1.5243426e-07 -6.4583927e-07 -389.10289 0 1264000 -389.10289 -389.10289 1.356101e-08 1.4656251e-08 -4.7067917e-09 3.073357e-08 -389.10289 0 1264019 -389.10289 -389.10289 -3.3349716e-08 -3.4638551e-08 -2.2356115e-08 -4.3054483e-08 -389.10289 0 Loop time of 0.755036 on 1 procs for 699 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 = -389.102752456 -389.102886929 -389.102886929 Force two-norm initial, final = 0.0754784 7.30451e-11 Force max component initial, final = 0.055254 5.20164e-11 Final line search alpha, max atom move = 1 5.20164e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6623 | 0.6623 | 0.6623 | 0.0 | 87.72 Neigh | 0.002995 | 0.002995 | 0.002995 | 0.0 | 0.40 Comm | 0.020698 | 0.020698 | 0.020698 | 0.0 | 2.74 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.06816 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1264019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264019 -389.12007 -389.12007 -51.29148 -102.92124 14.817273 -65.770468 -389.12007 0 1264100 -389.1206 -389.1206 3.3156187 0.88031753 7.0557072 2.0108313 -389.1206 0 1264200 -389.1206 -389.1206 0.93563737 0.31883763 2.3106646 0.17740986 -389.1206 0 1264300 -389.1206 -389.1206 0.98587288 -0.082831861 2.1921946 0.84825584 -389.1206 0 1264400 -389.12061 -389.12061 -6.7459308 -6.588252 -6.7402291 -6.9093113 -389.12061 0 1264500 -389.12061 -389.12061 -0.0056563216 0.0060915821 0.096583635 -0.11964418 -389.12061 0 1264600 -389.12061 -389.12061 -0.084313139 -0.060432193 -0.11802295 -0.074484277 -389.12061 0 1264700 -389.12061 -389.12061 -0.0028931603 -0.00035174077 0.0010720267 -0.0093997668 -389.12061 0 1264800 -389.12061 -389.12061 -7.8667467e-06 -2.5753682e-05 -6.6381091e-05 6.8534532e-05 -389.12061 0 1264900 -389.12061 -389.12061 -9.5672485e-08 -1.1325998e-07 -8.0161297e-08 -9.3596175e-08 -389.12061 0 1264980 -389.12061 -389.12061 -3.9456007e-10 -5.8948811e-09 -7.6447312e-09 1.2355932e-08 -389.12061 0 Loop time of 1.0366 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12007347 -389.120606819 -389.120606819 Force two-norm initial, final = 0.162533 1.92102e-11 Force max component initial, final = 0.124346 1.49274e-11 Final line search alpha, max atom move = 1 1.49274e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89913 | 0.89913 | 0.89913 | 0.0 | 86.74 Neigh | 0.014427 | 0.014427 | 0.014427 | 0.0 | 1.39 Comm | 0.028724 | 0.028724 | 0.028724 | 0.0 | 2.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.10 Other | | 0.09311 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1264980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264980 -389.14532 -389.14532 -93.508734 -148.29266 15.220513 -147.45406 -389.14532 0 1265000 -389.1463 -389.1463 14.948806 2.2548126 45.365481 -2.773877 -389.1463 0 1265100 -389.14642 -389.14642 -0.05754249 -0.50178112 0.25197251 0.077181143 -389.14642 0 1265200 -389.14642 -389.14642 0.45366359 0.45653733 0.69184982 0.21260362 -389.14642 0 1265300 -389.14642 -389.14642 -0.13364944 -0.08783676 -0.21409123 -0.099020336 -389.14642 0 1265400 -389.14642 -389.14642 -0.0025685325 -0.088106929 0.020350151 0.060051181 -389.14642 0 1265500 -389.14642 -389.14642 -3.081786e-06 -3.127459e-05 -9.2801458e-05 0.00011483069 -389.14642 0 1265600 -389.14642 -389.14642 1.3929191e-06 1.3830077e-06 1.3949807e-06 1.4007688e-06 -389.14642 0 1265700 -389.14642 -389.14642 -2.4623475e-08 -3.8188776e-08 -4.6877521e-08 1.1195873e-08 -389.14642 0 1265800 -389.14642 -389.14642 1.5007291e-08 2.6625035e-08 6.397035e-09 1.1999802e-08 -389.14642 0 1265874 -389.14642 -389.14642 6.5642522e-11 2.9818009e-10 2.4329333e-10 -3.4454585e-10 -389.14642 0 Loop time of 0.918381 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 = -389.145321379 -389.146423828 -389.146423828 Force two-norm initial, final = 0.268381 1.22399e-12 Force max component initial, final = 0.179135 4.16194e-13 Final line search alpha, max atom move = 1 4.16194e-13 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79345 | 0.79345 | 0.79345 | 0.0 | 86.40 Neigh | 0.017314 | 0.017314 | 0.017314 | 0.0 | 1.89 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 2.82 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.10 Other | | 0.08056 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1265874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265874 -389.17834 -389.17834 -125.60766 -176.60292 14.091146 -214.31121 -389.17834 0 1265900 -389.1798 -389.1798 -6.5383974 10.402333 -19.135271 -10.882254 -389.1798 0 1266000 -389.17992 -389.17992 9.312293 13.714048 -2.1940634 16.416894 -389.17992 0 1266100 -389.17994 -389.17994 3.1408338 -0.13859632 4.9931234 4.5679744 -389.17994 0 1266200 -389.17995 -389.17995 2.8390351 -0.035617405 3.7080769 4.8446457 -389.17995 0 1266300 -389.17996 -389.17996 2.6948785 0.6845202 4.8755168 2.5245984 -389.17996 0 1266400 -389.17996 -389.17996 -0.060232044 -0.083644619 -0.056436025 -0.04061549 -389.17996 0 1266500 -389.17996 -389.17996 -0.017406483 -0.021061823 -0.0031167888 -0.028040836 -389.17996 0 1266600 -389.17996 -389.17996 0.0013681096 0.00056125893 0.00087537938 0.0026676904 -389.17996 0 1266700 -389.17996 -389.17996 2.758213e-06 -1.987754e-06 2.027115e-06 8.235278e-06 -389.17996 0 1266800 -389.17996 -389.17996 2.4250398e-09 7.8581421e-09 2.5961326e-09 -3.1791555e-09 -389.17996 0 1266804 -389.17996 -389.17996 1.2865378e-08 2.0051657e-08 -3.0489654e-09 2.1593443e-08 -389.17996 0 Loop time of 1.03061 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178338331 -389.179962835 -389.179962835 Force two-norm initial, final = 0.351945 3.96496e-11 Force max component initial, final = 0.258824 2.60781e-11 Final line search alpha, max atom move = 1 2.60781e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85876 | 0.85876 | 0.85876 | 0.0 | 83.33 Neigh | 0.051567 | 0.051567 | 0.051567 | 0.0 | 5.00 Comm | 0.03059 | 0.03059 | 0.03059 | 0.0 | 2.97 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.10 Other | | 0.08845 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1266804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266804 -389.21792 -389.21792 -144.53728 -184.38082 11.416346 -260.64736 -389.21792 0 1266900 -389.21982 -389.21982 7.914353 11.355367 4.605977 7.7817153 -389.21982 0 1267000 -389.21983 -389.21983 0.88421501 1.1096401 1.4580535 0.084951484 -389.21983 0 1267100 -389.21983 -389.21983 0.91791154 1.2164458 1.5173004 0.019988459 -389.21983 0 1267200 -389.21983 -389.21983 -1.0265555 -0.73653928 1.8184888 -4.1616159 -389.21983 0 1267300 -389.21983 -389.21983 -0.0017862266 0.043830259 0.023584143 -0.072773082 -389.21983 0 1267326 -389.21983 -389.21983 0.0017063783 -0.019486619 0.0077292505 0.016876503 -389.21983 0 Loop time of 0.540199 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217920556 -389.219831048 -389.219831048 Force two-norm initial, final = 0.402121 3.42644e-05 Force max component initial, final = 0.314693 2.3524e-05 Final line search alpha, max atom move = 1 2.3524e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45859 | 0.45859 | 0.45859 | 0.0 | 84.89 Neigh | 0.020297 | 0.020297 | 0.020297 | 0.0 | 3.76 Comm | 0.015475 | 0.015475 | 0.015475 | 0.0 | 2.86 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.10 Other | | 0.04517 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267326 -389.26142 -389.26142 -149.52316 -172.72217 8.1219343 -283.96924 -389.26142 0 1267400 -389.26324 -389.26324 -18.926306 -23.709364 -40.842095 7.7725421 -389.26324 0 1267500 -389.2633 -389.2633 0.28857891 0.33511175 0.29480502 0.23581995 -389.2633 0 1267600 -389.2633 -389.2633 -0.018377961 -0.10361569 0.091465377 -0.042983575 -389.2633 0 1267700 -389.2633 -389.2633 -0.44353018 -0.29953078 -0.56933338 -0.46172638 -389.2633 0 1267800 -389.2633 -389.2633 -0.013583996 -0.02992522 0.014329791 -0.025156559 -389.2633 0 1267900 -389.2633 -389.2633 -0.014880205 -0.023695085 -0.0019316923 -0.019013839 -389.2633 0 1268000 -389.2633 -389.2633 -0.0072528178 0.0072543854 -0.031415954 0.0024031154 -389.2633 0 1268100 -389.2633 -389.2633 -0.00012417622 -0.0010273319 0.00065298256 1.8207208e-06 -389.2633 0 1268200 -389.2633 -389.2633 8.7782006e-07 -6.8086061e-06 -2.5332014e-06 1.1975268e-05 -389.2633 0 1268300 -389.2633 -389.2633 1.7762021e-08 2.1028371e-08 -5.2432e-08 8.4689693e-08 -389.2633 0 1268307 -389.2633 -389.2633 -7.824058e-09 -9.9747849e-09 -2.1868876e-09 -1.1310502e-08 -389.2633 0 Loop time of 1.05947 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2614242 -389.263302899 -389.263302899 Force two-norm initial, final = 0.416804 2.4423e-11 Force max component initial, final = 0.342742 1.36519e-11 Final line search alpha, max atom move = 1 1.36519e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91139 | 0.91139 | 0.91139 | 0.0 | 86.02 Neigh | 0.023252 | 0.023252 | 0.023252 | 0.0 | 2.19 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 2.81 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.10 Other | | 0.09377 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1268307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268307 -389.30482 -389.30482 -140.55532 -145.66031 6.3797861 -282.38544 -389.30482 0 1268400 -389.30635 -389.30635 -13.190901 -23.758597 0.32245632 -16.136563 -389.30635 0 1268500 -389.30636 -389.30636 -2.7087165 -3.0070206 -0.23226221 -4.8868667 -389.30636 0 1268600 -389.30637 -389.30637 -2.803956 -2.2188147 -0.69725482 -5.4957985 -389.30637 0 1268700 -389.30637 -389.30637 0.69928774 0.81864105 1.5853181 -0.30609593 -389.30637 0 1268800 -389.30637 -389.30637 -0.30570311 -0.35290806 -0.3203883 -0.24381296 -389.30637 0 1268900 -389.30637 -389.30637 -0.21566722 -0.19275076 -0.20943774 -0.24481314 -389.30637 0 1269000 -389.30637 -389.30637 0.020420632 -0.095485282 -0.020353805 0.17710098 -389.30637 0 1269100 -389.30637 -389.30637 -0.0037024866 -0.0031338398 -0.0036419841 -0.0043316358 -389.30637 0 1269200 -389.30637 -389.30637 -4.0180787e-07 -1.1252733e-05 -1.954611e-05 2.959342e-05 -389.30637 0 1269300 -389.30637 -389.30637 -2.4351092e-07 -2.6208917e-07 -2.0226311e-07 -2.6618047e-07 -389.30637 0 1269354 -389.30637 -389.30637 -1.4828581e-08 2.5973556e-08 -2.552042e-08 -4.4938879e-08 -389.30637 0 Loop time of 1.15424 on 1 procs for 1047 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304817505 -389.306373952 -389.306373952 Force two-norm initial, final = 0.396813 7.04705e-11 Force max component initial, final = 0.340725 5.42265e-11 Final line search alpha, max atom move = 1 5.42265e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97128 | 0.97128 | 0.97128 | 0.0 | 84.15 Neigh | 0.047973 | 0.047973 | 0.047973 | 0.0 | 4.16 Comm | 0.033582 | 0.033582 | 0.033582 | 0.0 | 2.91 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.10 Other | | 0.1001 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 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 : 1269354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269354 -389.34315 -389.34315 -120.29263 -110.65466 7.2952261 -257.51845 -389.34315 0 1269400 -389.34415 -389.34415 2.5224714 -39.403589 37.121419 9.8495845 -389.34415 0 1269500 -389.34421 -389.34421 -1.5077945 -1.2679999 -1.8916608 -1.3637227 -389.34421 0 1269600 -389.34421 -389.34421 -0.23724763 -0.065109502 -0.56569022 -0.080943167 -389.34421 0 1269700 -389.34421 -389.34421 -0.11622007 -0.16105588 -0.074855628 -0.11274869 -389.34421 0 1269800 -389.34421 -389.34421 -0.0013669819 0.0082418968 -0.010395261 -0.0019475819 -389.34421 0 1269900 -389.34421 -389.34421 0.0027647439 0.0060950947 0.00072316196 0.0014759751 -389.34421 0 1270000 -389.34421 -389.34421 -8.1774096e-06 -0.00010820752 0.0001438509 -6.0175608e-05 -389.34421 0 1270100 -389.34421 -389.34421 3.5441848e-07 4.9911148e-07 2.0657858e-07 3.5756538e-07 -389.34421 0 1270141 -389.34421 -389.34421 1.220444e-08 1.0498851e-08 1.1650074e-08 1.4464396e-08 -389.34421 0 Loop time of 0.835122 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343145282 -389.344214146 -389.344214146 Force two-norm initial, final = 0.348176 2.87691e-11 Force max component initial, final = 0.310635 1.74493e-11 Final line search alpha, max atom move = 1 1.74493e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71095 | 0.71095 | 0.71095 | 0.0 | 85.13 Neigh | 0.026894 | 0.026894 | 0.026894 | 0.0 | 3.22 Comm | 0.023728 | 0.023728 | 0.023728 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.10 Other | | 0.07257 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1270141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270141 -389.37131 -389.37131 -93.007591 -76.745243 10.8771 -213.15463 -389.37131 0 1270200 -389.37186 -389.37186 -1.591734 -11.42521 3.1184536 3.5315545 -389.37186 0 1270300 -389.37188 -389.37188 3.6469596 1.9580016 4.1426316 4.8402455 -389.37188 0 1270400 -389.37188 -389.37188 0.0027110727 0.0045387855 0.0044102188 -0.00081578601 -389.37188 0 1270441 -389.37188 -389.37188 -0.033516356 -0.033825514 -0.044507226 -0.022216327 -389.37188 0 Loop time of 0.319526 on 1 procs for 300 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371309569 -389.371879479 -389.371879479 Force two-norm initial, final = 0.279271 7.26794e-05 Force max component initial, final = 0.257062 5.3661e-05 Final line search alpha, max atom move = 1 5.3661e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26334 | 0.26334 | 0.26334 | 0.0 | 82.42 Neigh | 0.019908 | 0.019908 | 0.019908 | 0.0 | 6.23 Comm | 0.0094233 | 0.0094233 | 0.0094233 | 0.0 | 2.95 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.11 Other | | 0.02646 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1270441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270441 -389.38488 -389.38488 -61.358372 -48.59923 17.458817 -152.9347 -389.38488 0 1270500 -389.38505 -389.38505 1.1724155 3.7162822 1.4425531 -1.6415886 -389.38505 0 1270600 -389.38506 -389.38506 -4.9003923 -1.2064176 -9.3654084 -4.129351 -389.38506 0 1270700 -389.38507 -389.38507 0.054024926 0.064655443 0.049007782 0.048411552 -389.38507 0 1270800 -389.38507 -389.38507 0.0051127351 0.0025142362 0.005980742 0.0068432272 -389.38507 0 1270900 -389.38507 -389.38507 -3.5235904e-07 -3.9264637e-07 -4.3209933e-07 -2.3233142e-07 -389.38507 0 1271000 -389.38507 -389.38507 3.6250319e-09 1.7686806e-09 6.4644378e-09 2.6419772e-09 -389.38507 0 1271034 -389.38507 -389.38507 1.6202948e-08 1.2398265e-08 1.0136993e-08 2.6073587e-08 -389.38507 0 Loop time of 0.652128 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384876096 -389.385068941 -389.385068941 Force two-norm initial, final = 0.196343 3.7098e-11 Force max component initial, final = 0.184406 3.14416e-11 Final line search alpha, max atom move = 1 3.14416e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55214 | 0.55214 | 0.55214 | 0.0 | 84.67 Neigh | 0.023237 | 0.023237 | 0.023237 | 0.0 | 3.56 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 2.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.10 Other | | 0.05721 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1271034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271034 -389.38081 -389.38081 -25.257737 -25.070183 28.283095 -78.986124 -389.38081 0 1271100 -389.38086 -389.38086 -0.59851467 -1.378799 -0.78007657 0.36333161 -389.38086 0 1271200 -389.38086 -389.38086 -0.4294855 -0.53040446 -0.58497808 -0.17307395 -389.38086 0 1271300 -389.38086 -389.38086 -0.18338079 -0.18875968 -0.089081793 -0.27230088 -389.38086 0 1271400 -389.38086 -389.38086 0.1358103 0.68795004 -0.083052813 -0.19746631 -389.38086 0 1271496 -389.38086 -389.38086 -0.0077322046 -0.01042839 -0.0056010206 -0.0071672033 -389.38086 0 Loop time of 0.486461 on 1 procs for 462 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 = -389.380812628 -389.380856414 -389.380856414 Force two-norm initial, final = 0.107151 1.94961e-05 Force max component initial, final = 0.0952297 1.25727e-05 Final line search alpha, max atom move = 1 1.25727e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42121 | 0.42121 | 0.42121 | 0.0 | 86.59 Neigh | 0.0066891 | 0.0066891 | 0.0066891 | 0.0 | 1.38 Comm | 0.013775 | 0.013775 | 0.013775 | 0.0 | 2.83 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.09 Other | | 0.04424 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1271496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271496 -389.35794 -389.35794 16.619514 -1.5053643 42.02149 9.342416 -389.35794 0 1271500 -389.35807 -389.35807 -42.380476 -123.68528 89.302636 -92.758785 -389.35807 0 1271600 -389.35816 -389.35816 -0.0092174279 0.14083201 -0.11790203 -0.050582261 -389.35816 0 1271700 -389.35816 -389.35816 0.0091496289 0.0092913204 0.012689122 0.0054684443 -389.35816 0 1271800 -389.35816 -389.35816 0.0012460221 -0.0021561122 0.0041382409 0.0017559376 -389.35816 0 1271900 -389.35816 -389.35816 0.00083820311 0.00082952891 0.00078195132 0.0009031291 -389.35816 0 1272000 -389.35816 -389.35816 9.6248414e-07 1.0401044e-06 9.197634e-07 9.2758461e-07 -389.35816 0 1272100 -389.35816 -389.35816 1.4963005e-10 1.1625368e-09 -2.807179e-09 2.0935323e-09 -389.35816 0 1272105 -389.35816 -389.35816 -9.5218119e-10 -1.9178173e-09 -1.3085078e-09 3.6978156e-10 -389.35816 0 Loop time of 0.614531 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357943997 -389.358158157 -389.358158157 Force two-norm initial, final = 0.0742987 3.9709e-12 Force max component initial, final = 0.0506613 2.31232e-12 Final line search alpha, max atom move = 1 2.31232e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53837 | 0.53837 | 0.53837 | 0.0 | 87.61 Neigh | 0.0049021 | 0.0049021 | 0.0049021 | 0.0 | 0.80 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 2.73 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.09 Other | | 0.05377 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 9 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272105 -389.31722 -389.31722 65.733008 31.426157 56.914732 108.85814 -389.31722 0 1272200 -389.31801 -389.31801 3.2833528 2.7161109 1.538131 5.5958166 -389.31801 0 1272300 -389.31801 -389.31801 1.3210821 1.855495 1.5355323 0.57221904 -389.31801 0 1272400 -389.31801 -389.31801 0.93564754 1.2601132 0.2620117 1.2848177 -389.31801 0 1272500 -389.31801 -389.31801 -0.7595395 0.34717147 -1.7046637 -0.92112625 -389.31801 0 1272600 -389.31801 -389.31801 0.0033562004 0.0023981909 0.0046040168 0.0030663935 -389.31801 0 1272700 -389.31801 -389.31801 0.00035741773 0.00042026251 0.00027678815 0.00037520254 -389.31801 0 1272800 -389.31801 -389.31801 8.6684322e-06 2.7854375e-05 1.7933905e-06 -3.642469e-06 -389.31801 0 1272900 -389.31801 -389.31801 -7.8653936e-09 5.2936527e-08 -1.2520087e-07 4.8668164e-08 -389.31801 0 1272902 -389.31801 -389.31801 -2.9449091e-09 -2.9082208e-09 -7.6419605e-10 -5.1623104e-09 -389.31801 0 Loop time of 0.852551 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317223431 -389.318011966 -389.318011966 Force two-norm initial, final = 0.177977 2.16892e-11 Force max component initial, final = 0.131245 6.22396e-12 Final line search alpha, max atom move = 1 6.22396e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73201 | 0.73201 | 0.73201 | 0.0 | 85.86 Neigh | 0.019855 | 0.019855 | 0.019855 | 0.0 | 2.33 Comm | 0.023976 | 0.023976 | 0.023976 | 0.0 | 2.81 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.10 Other | | 0.0757 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1272902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272902 -389.26209 -389.26209 118.88592 73.571645 70.521645 212.56447 -389.26209 0 1273000 -389.26389 -389.26389 1.5777569 4.1684708 -0.53765105 1.1024508 -389.26389 0 1273100 -389.2639 -389.2639 0.16676632 0.67632737 0.57048927 -0.74651768 -389.2639 0 1273200 -389.2639 -389.2639 0.34938951 0.33863659 -0.015134087 0.72466603 -389.2639 0 1273300 -389.2639 -389.2639 0.061113517 0.062527542 0.06262189 0.058191119 -389.2639 0 1273400 -389.2639 -389.2639 0.00077826594 0.00063849836 0.0010167414 0.00067955808 -389.2639 0 1273500 -389.2639 -389.2639 0.00020401271 0.00020964311 0.00031079379 9.1601234e-05 -389.2639 0 1273600 -389.2639 -389.2639 2.6017222e-08 5.6074996e-08 2.0355139e-08 1.6215318e-09 -389.2639 0 1273700 -389.2639 -389.2639 -7.7065497e-08 -3.2724809e-08 -1.0538161e-07 -9.3090069e-08 -389.2639 0 1273742 -389.2639 -389.2639 1.0727835e-08 6.5718101e-09 8.8381953e-09 1.6773498e-08 -389.2639 0 Loop time of 0.911958 on 1 procs for 840 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262093692 -389.263895662 -389.263895662 Force two-norm initial, final = 0.311433 2.46147e-11 Force max component initial, final = 0.256316 2.02253e-11 Final line search alpha, max atom move = 1 2.02253e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77056 | 0.77056 | 0.77056 | 0.0 | 84.50 Neigh | 0.033933 | 0.033933 | 0.033933 | 0.0 | 3.72 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.91 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.07984 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1273742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273742 -389.19839 -389.19839 171.4381 121.54201 80.399203 312.37307 -389.19839 0 1273800 -389.20145 -389.20145 13.147663 10.546427 16.823109 12.073453 -389.20145 0 1273900 -389.20159 -389.20159 0.37600264 0.41949698 0.7116211 -0.0031101622 -389.20159 0 1274000 -389.20159 -389.20159 0.34645558 0.27980935 0.64219787 0.11735953 -389.20159 0 1274100 -389.20159 -389.20159 -0.065987455 -0.001113969 -0.065983562 -0.13086483 -389.20159 0 1274200 -389.20159 -389.20159 0.01419426 0.25142261 -0.088400091 -0.12043974 -389.20159 0 1274300 -389.20159 -389.20159 0.016711394 0.031704012 -0.0020143361 0.020444507 -389.20159 0 1274400 -389.20159 -389.20159 -0.0015048382 -0.0035786121 -0.0016396331 0.00070373048 -389.20159 0 1274500 -389.20159 -389.20159 -1.5513675e-06 2.0781521e-05 2.4082601e-05 -4.9518225e-05 -389.20159 0 1274600 -389.20159 -389.20159 6.5690822e-09 5.50672e-09 7.5112051e-09 6.6893215e-09 -389.20159 0 1274626 -389.20159 -389.20159 2.0596613e-08 4.1563753e-08 4.0107795e-09 1.6215307e-08 -389.20159 0 Loop time of 0.923379 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198390949 -389.201587719 -389.201587719 Force two-norm initial, final = 0.444773 5.72832e-11 Force max component initial, final = 0.376764 5.01541e-11 Final line search alpha, max atom move = 1 5.01541e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79533 | 0.79533 | 0.79533 | 0.0 | 86.13 Neigh | 0.019964 | 0.019964 | 0.019964 | 0.0 | 2.16 Comm | 0.025899 | 0.025899 | 0.025899 | 0.0 | 2.80 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.08106 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274626 -389.13366 -389.13366 219.08985 172.87777 84.71892 399.67287 -389.13366 0 1274700 -389.13819 -389.13819 -34.347401 3.8523543 -70.476301 -36.418257 -389.13819 0 1274800 -389.13843 -389.13843 -3.6179398 -2.6561586 -1.5377567 -6.6599042 -389.13843 0 1274900 -389.13844 -389.13844 -2.7855988 -3.5218072 -4.1491575 -0.68583164 -389.13844 0 1275000 -389.13844 -389.13844 -0.14500153 -0.029085648 -0.3001085 -0.10581042 -389.13844 0 1275100 -389.13844 -389.13844 0.54069172 0.28891785 0.53815171 0.79500561 -389.13844 0 1275200 -389.13844 -389.13844 0.40692509 0.52865425 0.083687478 0.60843353 -389.13844 0 1275300 -389.13844 -389.13844 0.32663837 0.056819473 0.33547298 0.58762266 -389.13844 0 1275400 -389.13844 -389.13844 -0.012300867 -0.07274459 0.12859129 -0.092749304 -389.13844 0 1275500 -389.13844 -389.13844 -0.00010453975 -9.9606457e-05 -0.00014263019 -7.1382599e-05 -389.13844 0 1275600 -389.13844 -389.13844 -1.0370081e-05 6.6844975e-06 -3.6487106e-05 -1.307636e-06 -389.13844 0 1275700 -389.13844 -389.13844 -1.093954e-07 -6.140356e-07 2.8581717e-08 2.5726767e-07 -389.13844 0 1275768 -389.13844 -389.13844 5.0782618e-09 1.5520534e-08 -1.5363396e-08 1.5077648e-08 -389.13844 0 Loop time of 1.25276 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133662056 -389.138444622 -389.138444622 Force two-norm initial, final = 0.564818 4.0328e-11 Force max component initial, final = 0.482246 1.87374e-11 Final line search alpha, max atom move = 1 1.87374e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 85.82 Neigh | 0.030083 | 0.030083 | 0.030083 | 0.0 | 2.40 Comm | 0.035541 | 0.035541 | 0.035541 | 0.0 | 2.84 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.10 Other | | 0.1106 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 65 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 : 1275768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275768 -389.07585 -389.07585 257.81661 225.2856 82.833241 465.33099 -389.07585 0 1275800 -389.08154 -389.08154 4.0433331 16.818432 -11.553844 6.865412 -389.08154 0 1275900 -389.08204 -389.08204 1.2258416 1.6719003 0.085285018 1.9203396 -389.08204 0 1276000 -389.08204 -389.08204 0.62703965 -0.26459293 0.64903582 1.496676 -389.08204 0 1276100 -389.08204 -389.08204 0.35917196 0.36526744 0.38992088 0.32232756 -389.08204 0 1276200 -389.08204 -389.08204 0.035390116 0.37638354 -0.39973958 0.12952638 -389.08204 0 1276300 -389.08204 -389.08204 -0.0035695305 0.0028371054 -0.0081413396 -0.0054043573 -389.08204 0 1276351 -389.08204 -389.08204 0.00037650195 0.00039757941 0.00037206157 0.00035986488 -389.08204 0 Loop time of 0.655998 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075846658 -389.082041856 -389.082041856 Force two-norm initial, final = 0.660337 9.03143e-07 Force max component initial, final = 0.561765 4.80266e-07 Final line search alpha, max atom move = 1 4.80266e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54178 | 0.54178 | 0.54178 | 0.0 | 82.59 Neigh | 0.038321 | 0.038321 | 0.038321 | 0.0 | 5.84 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 2.97 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.05565 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1276351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276351 -389.10995 -389.10995 -197.05151 -68.750089 -159.73874 -362.66569 -389.10995 0 1276400 -389.1123 -389.1123 8.3299087 3.6225767 14.241313 7.1258368 -389.1123 0 1276500 -389.1126 -389.1126 2.3075362 -0.53577258 2.460947 4.997434 -389.1126 0 1276600 -389.1126 -389.1126 1.0738481 1.7850158 0.65205523 0.78447324 -389.1126 0 1276700 -389.1126 -389.1126 1.4051019 2.1868967 1.2937743 0.73463474 -389.1126 0 1276800 -389.1126 -389.1126 0.76486246 0.27363292 1.1473875 0.87356699 -389.1126 0 1276900 -389.1126 -389.1126 0.039432157 -0.026242811 0.13865897 0.0058803099 -389.1126 0 1277000 -389.1126 -389.1126 0.052352183 0.015938414 0.086859409 0.054258727 -389.1126 0 1277100 -389.1126 -389.1126 3.0230157e-05 4.1041458e-05 -0.00040354159 0.0004531906 -389.1126 0 1277123 -389.1126 -389.1126 -5.8477072e-05 0.00043423028 -0.00070984179 0.0001001803 -389.1126 0 Loop time of 0.862696 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109946961 -389.112604082 -389.112604082 Force two-norm initial, final = 0.497669 3.62392e-06 Force max component initial, final = 0.438111 1.0176e-06 Final line search alpha, max atom move = 1 1.0176e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72254 | 0.72254 | 0.72254 | 0.0 | 83.75 Neigh | 0.040613 | 0.040613 | 0.040613 | 0.0 | 4.71 Comm | 0.024865 | 0.024865 | 0.024865 | 0.0 | 2.88 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.07368 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1277123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277123 -389.05782 -389.05782 258.59298 245.03337 62.904867 467.84071 -389.05782 0 1277200 -389.06349 -389.06349 18.40356 22.445582 21.021835 11.743263 -389.06349 0 1277300 -389.06371 -389.06371 0.023691619 -1.03598 0.81145521 0.29559961 -389.06371 0 1277400 -389.06372 -389.06372 -0.76297832 -1.044746 -0.51554503 -0.72864394 -389.06372 0 1277500 -389.06372 -389.06372 -0.053558206 -0.26662629 0.0008305691 0.1051211 -389.06372 0 1277600 -389.06372 -389.06372 0.052383162 0.060782501 0.031323752 0.065043232 -389.06372 0 1277698 -389.06372 -389.06372 0.0096302842 0.0091137976 0.010564016 0.0092130387 -389.06372 0 Loop time of 0.649773 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 = -389.057822023 -389.063716425 -389.063716425 Force two-norm initial, final = 0.666517 3.28794e-05 Force max component initial, final = 0.5649 1.27665e-05 Final line search alpha, max atom move = 1 1.27665e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52298 | 0.52298 | 0.52298 | 0.0 | 80.49 Neigh | 0.052468 | 0.052468 | 0.052468 | 0.0 | 8.07 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 3.08 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05363 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 103 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 : 1277698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277698 -389.02267 -389.02267 266.32425 272.8573 52.650899 473.46455 -389.02267 0 1277700 -389.02287 -389.02287 -19.553833 -16.777015 36.061115 -77.945601 -389.02287 0 1277800 -389.02836 -389.02836 -1.2320939 -3.8362466 1.2345557 -1.0945909 -389.02836 0 1277900 -389.0285 -389.0285 19.884174 24.690395 14.519317 20.442811 -389.0285 0 1278000 -389.0285 -389.0285 0.026983067 0.11715196 -0.055348705 0.019145943 -389.0285 0 1278100 -389.0285 -389.0285 -0.0076688786 -0.07266469 0.050412177 -0.00075412367 -389.0285 0 1278200 -389.0285 -389.0285 0.00017015165 0.0047666002 -3.9285453e-05 -0.0042168598 -389.0285 0 1278300 -389.0285 -389.0285 3.3371394e-05 1.9547145e-05 4.14754e-05 3.9091636e-05 -389.0285 0 1278392 -389.0285 -389.0285 -8.2499681e-08 -1.6456328e-07 4.8351605e-08 -1.3128737e-07 -389.0285 0 Loop time of 0.787083 on 1 procs for 694 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 = -389.022673435 -389.028499166 -389.028499166 Force two-norm initial, final = 0.683808 6.4147e-10 Force max component initial, final = 0.572074 1.98944e-10 Final line search alpha, max atom move = 1 1.98944e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66768 | 0.66768 | 0.66768 | 0.0 | 84.83 Neigh | 0.02518 | 0.02518 | 0.02518 | 0.0 | 3.20 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 2.86 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.05 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.07061 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1278392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278392 -389.00245 -389.00245 250.90312 274.72388 39.593154 438.39231 -389.00245 0 1278400 -389.00494 -389.00494 -87.789945 -231.48763 189.4459 -221.3281 -389.00494 0 1278500 -389.00699 -389.00699 6.1340252 11.737871 -1.9896659 8.6538708 -389.00699 0 1278600 -389.00715 -389.00715 4.3473762 4.8373365 4.0502567 4.1545354 -389.00715 0 1278700 -389.00719 -389.00719 1.8205611 2.819861 0.63410678 2.0077153 -389.00719 0 1278800 -389.00719 -389.00719 -0.35377332 -0.40279769 -0.30513489 -0.3533874 -389.00719 0 1278900 -389.00719 -389.00719 0.0058570426 0.0078504907 0.0084881756 0.0012324615 -389.00719 0 1279000 -389.00719 -389.00719 0.053875278 0.043078514 0.050440649 0.068106672 -389.00719 0 1279100 -389.00719 -389.00719 -0.007195778 -0.0060249839 -0.0067703283 -0.0087920218 -389.00719 0 1279200 -389.00719 -389.00719 9.3126489e-06 -6.4116461e-05 0.00010200873 -9.9543213e-06 -389.00719 0 1279300 -389.00719 -389.00719 -1.1361046e-08 -4.5584466e-09 -1.7033984e-08 -1.2490709e-08 -389.00719 0 1279304 -389.00719 -389.00719 -1.430993e-08 -7.8487117e-09 1.0955352e-08 -4.603643e-08 -389.00719 0 Loop time of 1.01957 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002451143 -389.007192195 -389.007192195 Force two-norm initial, final = 0.643242 6.76134e-11 Force max component initial, final = 0.530072 5.56615e-11 Final line search alpha, max atom move = 1 5.56615e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8235 | 0.8235 | 0.8235 | 0.0 | 80.77 Neigh | 0.080631 | 0.080631 | 0.080631 | 0.0 | 7.91 Comm | 0.031053 | 0.031053 | 0.031053 | 0.0 | 3.05 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.10 Other | | 0.08318 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 168 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 : 1279304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279304 -388.99398 -388.99398 212.64534 246.57967 25.738799 365.61756 -388.99398 0 1279400 -388.99701 -388.99701 -1.6288177 -7.156283 1.3837388 0.88609098 -388.99701 0 1279500 -388.99704 -388.99704 -1.6494507 -1.9424859 -2.6617848 -0.34408155 -388.99704 0 1279600 -388.99704 -388.99704 -1.1365533 -1.1225141 -0.73382503 -1.5533207 -388.99704 0 1279700 -388.99705 -388.99705 -0.50784955 -0.48945539 -0.44247184 -0.59162142 -388.99705 0 1279800 -388.99705 -388.99705 0.042689536 0.033339814 0.047958999 0.046769795 -388.99705 0 1279850 -388.99705 -388.99705 -0.00013777116 -0.0034914462 0.0089846474 -0.0059065147 -388.99705 0 Loop time of 0.618577 on 1 procs for 546 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 = -388.993984204 -388.997046001 -388.997046001 Force two-norm initial, final = 0.545614 1.63015e-05 Force max component initial, final = 0.442371 1.0879e-05 Final line search alpha, max atom move = 1 1.0879e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50904 | 0.50904 | 0.50904 | 0.0 | 82.29 Neigh | 0.03786 | 0.03786 | 0.03786 | 0.0 | 6.12 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 3.01 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.05233 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1279850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279850 -388.99255 -388.99255 156.97837 191.81918 12.588576 266.52734 -388.99255 0 1279900 -388.99383 -388.99383 22.878088 20.165817 27.47973 20.988716 -388.99383 0 1280000 -388.99402 -388.99402 -1.5592855 -1.5266991 -2.309102 -0.84205537 -388.99402 0 1280100 -388.99403 -388.99403 -0.25343527 -0.20396762 -0.28598604 -0.27035214 -388.99403 0 1280200 -388.99403 -388.99403 0.092246489 0.049709393 0.14177272 0.085257352 -388.99403 0 1280201 -388.99403 -388.99403 -0.017684294 -0.047615011 0.015235262 -0.020673133 -388.99403 0 Loop time of 0.416536 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99254984 -388.994025415 -388.994025415 Force two-norm initial, final = 0.404567 8.44917e-05 Force max component initial, final = 0.322653 5.76548e-05 Final line search alpha, max atom move = 1 5.76548e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32653 | 0.32653 | 0.32653 | 0.0 | 78.39 Neigh | 0.042619 | 0.042619 | 0.042619 | 0.0 | 10.23 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 3.18 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.09 Other | | 0.03364 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1280201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280201 -388.99418 -388.99418 92.965986 120.18497 1.0604184 157.65257 -388.99418 0 1280300 -388.9946 -388.9946 26.883702 27.561334 26.166204 26.923568 -388.9946 0 1280400 -388.99461 -388.99461 0.64121002 0.72194476 -0.22019936 1.4218847 -388.99461 0 1280500 -388.99461 -388.99461 0.047979533 0.0019879494 0.074104459 0.067846191 -388.99461 0 1280600 -388.99461 -388.99461 0.0068530791 0.0051199983 0.011698772 0.0037404671 -388.99461 0 Loop time of 0.473865 on 1 procs for 399 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 = -388.994183404 -388.99461388 -388.99461388 Force two-norm initial, final = 0.242949 2.13944e-05 Force max component initial, final = 0.190924 1.41721e-05 Final line search alpha, max atom move = 1 1.41721e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38571 | 0.38571 | 0.38571 | 0.0 | 81.40 Neigh | 0.032939 | 0.032939 | 0.032939 | 0.0 | 6.95 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 3.03 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.10 Other | | 0.04031 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 62 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 : 1280600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280600 -388.99669 -388.99669 24.853176 38.705135 -9.3359396 45.190332 -388.99669 0 1280700 -388.9967 -388.9967 -1.8540946 -2.0328973 -1.9199624 -1.6094241 -388.9967 0 1280800 -388.9967 -388.9967 -0.97014445 -0.68994431 -0.62976517 -1.5907239 -388.9967 0 1280900 -388.9967 -388.9967 -0.87852001 -1.0831493 -0.97798812 -0.57442264 -388.9967 0 1281000 -388.9967 -388.9967 -0.029002618 0.11178375 0.047002315 -0.24579393 -388.9967 0 1281100 -388.9967 -388.9967 -0.0076351536 -0.0071809114 -0.0067572324 -0.0089673171 -388.9967 0 1281200 -388.9967 -388.9967 -7.7112617e-07 -1.2028205e-05 1.6237506e-06 8.0910763e-06 -388.9967 0 1281300 -388.9967 -388.9967 -3.6107674e-09 -2.3264528e-09 3.1972566e-09 -1.1703106e-08 -388.9967 0 1281400 -388.9967 -388.9967 -1.1108236e-09 -3.5699743e-09 -2.9353022e-09 3.1728056e-09 -388.9967 0 1281405 -388.9967 -388.9967 -4.7993763e-10 3.0931592e-09 -2.8661236e-09 -1.6668486e-09 -388.9967 0 Loop time of 0.867777 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 = -388.996688517 -388.99670212 -388.99670212 Force two-norm initial, final = 0.0731171 7.43283e-12 Force max component initial, final = 0.0547388 3.74675e-12 Final line search alpha, max atom move = 1 3.74675e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76071 | 0.76071 | 0.76071 | 0.0 | 87.66 Neigh | 0.0048094 | 0.0048094 | 0.0048094 | 0.0 | 0.55 Comm | 0.023466 | 0.023466 | 0.023466 | 0.0 | 2.70 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.10 Other | | 0.07773 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281405 -388.99958 -388.99958 -44.320942 -46.264331 -18.833017 -67.865477 -388.99958 0 1281500 -388.99979 -388.99979 1.438477 -0.22235977 1.641771 2.8960197 -388.99979 0 1281600 -388.99979 -388.99979 0.41301457 0.5019459 0.29293752 0.44416028 -388.99979 0 1281700 -388.99979 -388.99979 0.15182351 0.18217863 0.32941009 -0.056118191 -388.99979 0 1281800 -388.99979 -388.99979 0.10693768 0.046116813 0.12539256 0.14930367 -388.99979 0 1281900 -388.99979 -388.99979 0.040298532 0.14016877 0.01716953 -0.036442703 -388.99979 0 1282000 -388.99979 -388.99979 0.0017366922 -0.0033634766 0.0049453883 0.0036281648 -388.99979 0 1282094 -388.99979 -388.99979 0.00083523267 -0.0040000164 0.0024423404 0.0040633741 -388.99979 0 Loop time of 0.697916 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 = -388.999576906 -388.999791616 -388.999791616 Force two-norm initial, final = 0.107565 8.18169e-06 Force max component initial, final = 0.0822086 4.9221e-06 Final line search alpha, max atom move = 1 4.9221e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6051 | 0.6051 | 0.6051 | 0.0 | 86.70 Neigh | 0.013411 | 0.013411 | 0.013411 | 0.0 | 1.92 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 2.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.05942 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1282094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282094 -389.00404 -389.00404 -109.85135 -125.71991 -27.292795 -176.54135 -389.00404 0 1282100 -389.00457 -389.00457 -76.996348 -57.780497 -97.850187 -75.358358 -389.00457 0 1282200 -389.00501 -389.00501 0.10651005 13.245215 -12.6448 -0.2808853 -389.00501 0 1282300 -389.00502 -389.00502 0.27350054 0.11386336 0.29187598 0.41476226 -389.00502 0 1282400 -389.00502 -389.00502 -0.030772173 -0.031445107 -0.038915397 -0.021956017 -389.00502 0 1282500 -389.00502 -389.00502 -0.0029214289 -0.003113521 -0.0028306694 -0.0028200964 -389.00502 0 1282595 -389.00502 -389.00502 9.2431356e-06 1.2329715e-05 3.2480362e-06 1.2151656e-05 -389.00502 0 Loop time of 0.560148 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004036983 -389.005023984 -389.005023984 Force two-norm initial, final = 0.273035 2.26459e-08 Force max component initial, final = 0.213827 1.4931e-08 Final line search alpha, max atom move = 1 1.4931e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46369 | 0.46369 | 0.46369 | 0.0 | 82.78 Neigh | 0.032996 | 0.032996 | 0.032996 | 0.0 | 5.89 Comm | 0.016371 | 0.016371 | 0.016371 | 0.0 | 2.92 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.04647 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 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 : 1282595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282595 -389.01278 -389.01278 -169.48191 -193.89389 -35.718703 -278.83313 -389.01278 0 1282600 -389.01379 -389.01379 74.935877 284.54767 -289.39161 229.65157 -389.01379 0 1282700 -389.01499 -389.01499 -2.9945741 -4.8351464 -0.49704415 -3.6515317 -389.01499 0 1282800 -389.01503 -389.01503 0.013425845 0.28131939 -0.29878291 0.057741047 -389.01503 0 1282900 -389.01503 -389.01503 -0.10964262 -0.11980723 -0.10635708 -0.10276354 -389.01503 0 1283000 -389.01503 -389.01503 0.017635684 0.010881149 0.027759875 0.01426603 -389.01503 0 1283100 -389.01503 -389.01503 -6.9700281e-07 3.0079537e-05 -5.1747599e-05 1.9577054e-05 -389.01503 0 1283200 -389.01503 -389.01503 -5.8718332e-08 -1.8118288e-07 4.4942398e-08 -3.9914517e-08 -389.01503 0 1283300 -389.01503 -389.01503 3.5719344e-08 3.5581268e-08 4.7061488e-08 2.4515275e-08 -389.01503 0 1283400 -389.01503 -389.01503 6.037639e-09 4.7830481e-09 -1.2409087e-08 2.5738956e-08 -389.01503 0 1283402 -389.01503 -389.01503 -7.4584107e-09 -7.1878239e-09 -7.6933662e-09 -7.494042e-09 -389.01503 0 Loop time of 0.902656 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012780415 -389.015034131 -389.015034131 Force two-norm initial, final = 0.425366 1.68456e-11 Force max component initial, final = 0.33763 9.31051e-12 Final line search alpha, max atom move = 1 9.31051e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76784 | 0.76784 | 0.76784 | 0.0 | 85.06 Neigh | 0.028573 | 0.028573 | 0.028573 | 0.0 | 3.17 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 2.87 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.03 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.07915 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1283402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283402 -389.02955 -389.02955 -221.31105 -246.13112 -45.170458 -372.63157 -389.02955 0 1283500 -389.0333 -389.0333 15.108809 1.4061347 13.947221 29.97307 -389.0333 0 1283600 -389.03339 -389.03339 0.067278197 -1.1735579 2.9046914 -1.529299 -389.03339 0 1283700 -389.03339 -389.03339 0.6119701 0.18096866 0.35517499 1.2997667 -389.03339 0 1283800 -389.03339 -389.03339 0.0053914852 0.029314393 0.02845911 -0.041599047 -389.03339 0 1283900 -389.03339 -389.03339 -0.0017304916 0.015846224 -0.0061123603 -0.014925339 -389.03339 0 1283985 -389.03339 -389.03339 -0.0077713398 -0.042298601 0.0058755682 0.013109013 -389.03339 0 Loop time of 0.657016 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029551614 -389.033392255 -389.033392255 Force two-norm initial, final = 0.558597 7.07559e-05 Force max component initial, final = 0.451017 5.11771e-05 Final line search alpha, max atom move = 1 5.11771e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5409 | 0.5409 | 0.5409 | 0.0 | 82.33 Neigh | 0.041177 | 0.041177 | 0.041177 | 0.0 | 6.27 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 2.97 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.05462 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 85 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 : 1283985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283985 -389.05816 -389.05816 -261.78301 -276.94233 -55.894984 -452.51172 -389.05816 0 1284000 -389.06217 -389.06217 1.2059931 -55.247432 56.162716 2.7026946 -389.06217 0 1284100 -389.06349 -389.06349 11.603898 22.324883 6.2469804 6.2398299 -389.06349 0 1284200 -389.06351 -389.06351 2.4477851 1.6425116 4.4056313 1.2952122 -389.06351 0 1284300 -389.06352 -389.06352 2.890792 4.2826856 3.8375649 0.5521255 -389.06352 0 1284400 -389.06353 -389.06353 -0.66534786 -0.91653327 -0.95396086 -0.12554945 -389.06353 0 1284500 -389.06353 -389.06353 0.044705008 0.0905067 0.054158442 -0.010550118 -389.06353 0 1284587 -389.06353 -389.06353 0.0083623579 0.0075129134 0.0081601317 0.0094140287 -389.06353 0 Loop time of 0.713151 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 = -389.058164013 -389.063534458 -389.063534458 Force two-norm initial, final = 0.66383 1.87327e-05 Force max component initial, final = 0.547396 1.1388e-05 Final line search alpha, max atom move = 1 1.1388e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5837 | 0.5837 | 0.5837 | 0.0 | 81.85 Neigh | 0.047724 | 0.047724 | 0.047724 | 0.0 | 6.69 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 2.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.09 Other | | 0.05992 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 92 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 : 1284587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284587 -389.10092 -389.10092 -285.69548 -281.42742 -66.392644 -509.26639 -389.10092 0 1284600 -389.10526 -389.10526 9.3663324 25.814352 33.824112 -31.539466 -389.10526 0 1284700 -389.1072 -389.1072 5.7963002 -0.81006502 9.0125863 9.1863793 -389.1072 0 1284800 -389.10722 -389.10722 -0.30247537 0.56503073 0.47514914 -1.947606 -389.10722 0 1284900 -389.10723 -389.10723 -1.1523359 -1.1230106 -2.9068077 0.57281063 -389.10723 0 1285000 -389.10723 -389.10723 -0.0039023909 -0.0013677742 -0.0022266497 -0.0081127486 -389.10723 0 1285100 -389.10723 -389.10723 0.00011763391 0.00015990891 3.8049731e-05 0.00015494309 -389.10723 0 1285200 -389.10723 -389.10723 1.7954993e-05 1.6509054e-05 1.9900717e-05 1.7455206e-05 -389.10723 0 1285300 -389.10723 -389.10723 5.7714667e-08 6.4875316e-08 5.0639054e-08 5.762963e-08 -389.10723 0 1285400 -389.10723 -389.10723 -1.3289064e-09 -3.4818042e-09 -9.1783915e-10 4.1292398e-10 -389.10723 0 1285471 -389.10723 -389.10723 -1.7277979e-09 -3.3820904e-09 -1.1818135e-09 -6.1948963e-10 -389.10723 0 Loop time of 1.01656 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100923682 -389.107229777 -389.107229777 Force two-norm initial, final = 0.728894 4.53792e-12 Force max component initial, final = 0.61565 4.08639e-12 Final line search alpha, max atom move = 1 4.08639e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84509 | 0.84509 | 0.84509 | 0.0 | 83.13 Neigh | 0.053791 | 0.053791 | 0.053791 | 0.0 | 5.29 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 2.93 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.10 Other | | 0.08666 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285471 -389.15692 -389.15692 -288.3147 -259.28721 -73.17669 -532.4802 -389.15692 0 1285500 -389.16211 -389.16211 -87.307522 -87.433424 -83.734675 -90.754466 -389.16211 0 1285600 -389.16311 -389.16311 -2.3954933 -14.047688 8.551692 -1.6904842 -389.16311 0 1285700 -389.16318 -389.16318 0.023448892 0.050578658 0.32727675 -0.30750873 -389.16318 0 1285800 -389.16318 -389.16318 0.039169783 0.13363692 -0.28022541 0.26409784 -389.16318 0 1285900 -389.16318 -389.16318 0.028013182 0.019901879 0.044223742 0.019913925 -389.16318 0 1286000 -389.16318 -389.16318 0.058099064 0.078544436 0.051388668 0.044364088 -389.16318 0 1286100 -389.16318 -389.16318 0.001158463 0.00012228993 0.0011901359 0.0021629632 -389.16318 0 1286200 -389.16318 -389.16318 -2.091646e-05 3.7412091e-05 -0.00074337285 0.00064321138 -389.16318 0 1286238 -389.16318 -389.16318 1.8395287e-06 3.000253e-05 1.1239875e-05 -3.5723819e-05 -389.16318 0 Loop time of 0.892151 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156921528 -389.163181452 -389.163181452 Force two-norm initial, final = 0.742943 4.46067e-07 Force max component initial, final = 0.64327 9.79272e-08 Final line search alpha, max atom move = 1 9.79272e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73758 | 0.73758 | 0.73758 | 0.0 | 82.67 Neigh | 0.05159 | 0.05159 | 0.05159 | 0.0 | 5.78 Comm | 0.026309 | 0.026309 | 0.026309 | 0.0 | 2.95 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.10 Other | | 0.07556 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1286238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286238 -389.22149 -389.22149 -271.24096 -218.30686 -74.665929 -520.7501 -389.22149 0 1286300 -389.2265 -389.2265 -46.153461 -87.786461 -10.745724 -39.928199 -389.2265 0 1286400 -389.22683 -389.22683 0.45553502 7.1027086 -5.2156176 -0.5204859 -389.22683 0 1286500 -389.22684 -389.22684 -2.6627856 -2.7090931 -2.953215 -2.3260487 -389.22684 0 1286600 -389.22684 -389.22684 0.0022552132 0.0085366764 -0.0085501997 0.0067791631 -389.22684 0 1286700 -389.22684 -389.22684 -2.6668902e-06 -5.2930769e-05 -1.922958e-05 6.4159679e-05 -389.22684 0 1286800 -389.22684 -389.22684 -5.2424692e-09 4.8877044e-08 -3.9533732e-07 3.3073286e-07 -389.22684 0 1286900 -389.22684 -389.22684 -2.3539008e-09 -4.8245435e-10 6.0803277e-09 -1.2659576e-08 -389.22684 0 1286985 -389.22684 -389.22684 3.970372e-10 1.743124e-10 -1.010292e-10 1.1178284e-09 -389.22684 0 Loop time of 0.819803 on 1 procs for 747 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 = -389.22148936 -389.226841092 -389.226841092 Force two-norm initial, final = 0.708944 1.85953e-12 Force max component initial, final = 0.628685 1.34967e-12 Final line search alpha, max atom move = 1 1.34967e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69459 | 0.69459 | 0.69459 | 0.0 | 84.73 Neigh | 0.031087 | 0.031087 | 0.031087 | 0.0 | 3.79 Comm | 0.023444 | 0.023444 | 0.023444 | 0.0 | 2.86 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.09 Other | | 0.06976 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1286985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286985 -389.28747 -389.28747 -239.39932 -169.53986 -70.23255 -478.42555 -389.28747 0 1287000 -389.29041 -389.29041 198.23504 136.49262 113.61706 344.59544 -389.29041 0 1287100 -389.29145 -389.29145 -0.27128875 -0.13928113 0.44080754 -1.1153927 -389.29145 0 1287200 -389.29146 -389.29146 1.0283092 1.0785798 2.2293986 -0.22305088 -389.29146 0 1287300 -389.29147 -389.29147 1.8013904 0.11837434 1.3858218 3.899975 -389.29147 0 1287400 -389.29147 -389.29147 -0.057832293 -0.065600679 -0.081851219 -0.02604498 -389.29147 0 1287500 -389.29147 -389.29147 -0.00016298045 -0.0037820941 0.0014703189 0.0018228339 -389.29147 0 1287600 -389.29147 -389.29147 -7.9899723e-06 -8.9157406e-06 -7.9156213e-06 -7.1385551e-06 -389.29147 0 1287700 -389.29147 -389.29147 4.1929409e-08 2.7830377e-08 3.6643224e-08 6.1314627e-08 -389.29147 0 1287799 -389.29147 -389.29147 4.4572098e-09 6.4759106e-09 -7.3530641e-09 1.4248783e-08 -389.29147 0 Loop time of 0.938184 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287474441 -389.291467181 -389.291467181 Force two-norm initial, final = 0.636999 2.12939e-11 Force max component initial, final = 0.577255 1.71946e-11 Final line search alpha, max atom move = 1 1.71946e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76664 | 0.76664 | 0.76664 | 0.0 | 81.71 Neigh | 0.065596 | 0.065596 | 0.065596 | 0.0 | 6.99 Comm | 0.027856 | 0.027856 | 0.027856 | 0.0 | 2.97 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.09 Other | | 0.07702 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 136 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 : 1287799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287799 -389.34713 -389.34713 -197.87258 -121.22562 -59.959699 -412.4324 -389.34713 0 1287800 -389.34721 -389.34721 81.698849 130.87706 167.8911 -53.671615 -389.34721 0 1287900 -389.34968 -389.34968 9.7379673 7.5051769 7.6094194 14.099306 -389.34968 0 1288000 -389.3497 -389.3497 1.6605937 1.7890194 3.154214 0.038547629 -389.3497 0 1288100 -389.34971 -389.34971 1.9855655 -0.14721615 3.4257848 2.6781279 -389.34971 0 1288200 -389.34972 -389.34972 -0.39562828 -1.3140915 -1.2339155 1.3611222 -389.34972 0 1288300 -389.34972 -389.34972 0.0010588209 -0.018922685 -0.012748665 0.034847813 -389.34972 0 1288400 -389.34972 -389.34972 0.00018612826 3.0428236e-05 0.00014901777 0.00037893876 -389.34972 0 1288500 -389.34972 -389.34972 0.00010538465 -0.0001024632 0.00019828542 0.00022033173 -389.34972 0 1288600 -389.34972 -389.34972 -4.5325912e-08 -3.3900381e-08 -4.1334258e-08 -6.0743096e-08 -389.34972 0 1288619 -389.34972 -389.34972 6.2321094e-08 1.0913003e-07 2.6665721e-08 5.116753e-08 -389.34972 0 Loop time of 0.941571 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 = -389.347131272 -389.34971731 -389.34971731 Force two-norm initial, final = 0.538072 1.49131e-10 Force max component initial, final = 0.497393 1.31551e-10 Final line search alpha, max atom move = 1 1.31551e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77684 | 0.77684 | 0.77684 | 0.0 | 82.51 Neigh | 0.05759 | 0.05759 | 0.05759 | 0.0 | 6.12 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 2.94 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.09 Other | | 0.07837 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1288619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288619 -389.3937 -389.3937 -152.55398 -81.592386 -45.27891 -330.79064 -389.3937 0 1288700 -389.39507 -389.39507 -3.2098787 -1.6005517 -6.0594709 -1.9696136 -389.39507 0 1288800 -389.3951 -389.3951 0.77647644 0.77146497 0.20716514 1.3507992 -389.3951 0 1288900 -389.3951 -389.3951 1.241303 1.5223156 2.1788413 0.022751966 -389.3951 0 1289000 -389.3951 -389.3951 2.0329125 2.0321121 2.2131707 1.8534546 -389.3951 0 1289100 -389.3951 -389.3951 0.0080586525 0.010912607 0.0089696666 0.0042936833 -389.3951 0 1289200 -389.3951 -389.3951 3.0798603e-06 -5.0520282e-06 2.14135e-06 1.2150259e-05 -389.3951 0 1289300 -389.3951 -389.3951 1.8958267e-06 4.1704499e-06 -6.7484247e-07 2.1918725e-06 -389.3951 0 1289400 -389.3951 -389.3951 -6.1577784e-08 -8.5272516e-09 -6.9856983e-08 -1.0634912e-07 -389.3951 0 1289499 -389.3951 -389.3951 1.9954175e-09 2.7292543e-09 2.5337674e-09 7.2323085e-10 -389.3951 0 Loop time of 0.969504 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393697703 -389.395102829 -389.395102829 Force two-norm initial, final = 0.423942 5.15594e-12 Force max component initial, final = 0.398786 3.28908e-12 Final line search alpha, max atom move = 1 3.28908e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83022 | 0.83022 | 0.83022 | 0.0 | 85.63 Neigh | 0.027132 | 0.027132 | 0.027132 | 0.0 | 2.80 Comm | 0.027221 | 0.027221 | 0.027221 | 0.0 | 2.81 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.09 Other | | 0.08387 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 53 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 : 1289499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289499 -389.42236 -389.42236 -106.71076 -53.831466 -28.29932 -238.00148 -389.42236 0 1289500 -389.42239 -389.42239 49.107253 82.191922 96.856953 -31.727116 -389.42239 0 1289600 -389.42293 -389.42293 -1.6958881 -2.1253071 -3.2650705 0.30271328 -389.42293 0 1289700 -389.42293 -389.42293 -0.030049969 -0.2282242 0.27452804 -0.13645374 -389.42293 0 1289800 -389.42293 -389.42293 -0.021336108 -0.077792505 -0.0068249883 0.02060917 -389.42293 0 1289900 -389.42293 -389.42293 0.030807086 0.047147237 0.032705577 0.012568445 -389.42293 0 1290000 -389.42293 -389.42293 -0.0040298423 -0.0042489622 -0.0042365522 -0.0036040125 -389.42293 0 1290100 -389.42293 -389.42293 0.0004015187 -0.0034552573 -0.00075410775 0.0054139211 -389.42293 0 1290200 -389.42293 -389.42293 0.00056389014 0.00080179228 0.00075448206 0.00013539606 -389.42293 0 1290300 -389.42293 -389.42293 -3.5748182e-08 2.2585037e-07 7.9701101e-08 -4.1279602e-07 -389.42293 0 1290375 -389.42293 -389.42293 -3.5009714e-08 -1.5620402e-08 -4.776457e-08 -4.1644169e-08 -389.42293 0 Loop time of 0.997372 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 = -389.422361344 -389.422930751 -389.422930751 Force two-norm initial, final = 0.300601 7.91656e-11 Force max component initial, final = 0.286847 5.75544e-11 Final line search alpha, max atom move = 1 5.75544e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85703 | 0.85703 | 0.85703 | 0.0 | 85.93 Neigh | 0.023043 | 0.023043 | 0.023043 | 0.0 | 2.31 Comm | 0.028004 | 0.028004 | 0.028004 | 0.0 | 2.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.10 Other | | 0.08813 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1290375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290375 -389.43051 -389.43051 -58.98885 -30.55981 -11.274186 -135.13255 -389.43051 0 1290400 -389.4306 -389.4306 -0.937988 4.6100244 -3.3082336 -4.1157548 -389.4306 0 1290500 -389.43062 -389.43062 -0.028486698 -0.13339362 -0.073007316 0.12094084 -389.43062 0 1290600 -389.43062 -389.43062 -0.00036225172 -0.0013673915 0.0038232136 -0.0035425773 -389.43062 0 1290620 -389.43062 -389.43062 -0.00010127129 8.9083037e-05 0.00022356506 -0.00061646198 -389.43062 0 Loop time of 0.263219 on 1 procs for 245 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 = -389.430508509 -389.43062492 -389.43062492 Force two-norm initial, final = 0.168341 9.50722e-07 Force max component initial, final = 0.162837 7.42896e-07 Final line search alpha, max atom move = 1 7.42896e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21697 | 0.21697 | 0.21697 | 0.0 | 82.43 Neigh | 0.01689 | 0.01689 | 0.01689 | 0.0 | 6.42 Comm | 0.0077758 | 0.0077758 | 0.0077758 | 0.0 | 2.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.10 Other | | 0.02124 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1290620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290620 -389.41781 -389.41781 -9.8484379 -5.1118865 4.1153029 -28.54873 -389.41781 0 1290700 -389.41787 -389.41787 -0.18017091 -0.47759872 0.054440794 -0.11735481 -389.41787 0 1290800 -389.41787 -389.41787 -0.15647027 -0.089102433 -0.25964025 -0.12066812 -389.41787 0 1290900 -389.41787 -389.41787 -0.43116411 -0.33011528 -0.56378518 -0.39959186 -389.41787 0 1291000 -389.41787 -389.41787 -0.075863493 -0.30006275 0.33828047 -0.2658082 -389.41787 0 1291100 -389.41787 -389.41787 -0.00029383512 -8.3328535e-05 -0.00080684623 8.6694184e-06 -389.41787 0 1291200 -389.41787 -389.41787 7.8638327e-07 -1.1264029e-07 -1.5361075e-06 4.0078976e-06 -389.41787 0 1291227 -389.41787 -389.41787 -2.736676e-06 -2.2546033e-06 -3.1939652e-06 -2.7614596e-06 -389.41787 0 Loop time of 0.667629 on 1 procs for 607 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417811719 -389.4178684 -389.4178684 Force two-norm initial, final = 0.0461609 8.94908e-09 Force max component initial, final = 0.0343984 3.84829e-09 Final line search alpha, max atom move = 1 3.84829e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5855 | 0.5855 | 0.5855 | 0.0 | 87.70 Neigh | 0.0044041 | 0.0044041 | 0.0044041 | 0.0 | 0.66 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 2.70 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.05896 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291227 -389.38636 -389.38636 38.118675 22.737351 16.492593 75.126082 -389.38636 0 1291300 -389.38671 -389.38671 3.6090996 5.2336074 2.7155744 2.8781172 -389.38671 0 1291400 -389.38671 -389.38671 -0.80493484 -0.90295728 -0.70667185 -0.80517538 -389.38671 0 1291500 -389.38671 -389.38671 -0.15455867 -0.19111033 -0.022728496 -0.24983717 -389.38671 0 1291600 -389.38671 -389.38671 -0.39992036 -1.0745787 -0.34931074 0.22412832 -389.38671 0 1291700 -389.38671 -389.38671 -0.0049350476 -0.010608902 0.024800376 -0.028996617 -389.38671 0 1291800 -389.38671 -389.38671 0.00019052143 5.991136e-05 0.00031644229 0.00019521065 -389.38671 0 1291900 -389.38671 -389.38671 2.1303007e-06 1.9646728e-06 3.3745301e-06 1.0516993e-06 -389.38671 0 1292000 -389.38671 -389.38671 1.6522546e-07 3.9892043e-08 2.3831181e-07 2.1747252e-07 -389.38671 0 1292067 -389.38671 -389.38671 -2.768072e-09 -2.9666332e-09 -1.7270111e-09 -3.6105717e-09 -389.38671 0 Loop time of 0.932534 on 1 procs for 840 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 = -389.386360772 -389.386710193 -389.386710193 Force two-norm initial, final = 0.115435 6.75045e-12 Force max component initial, final = 0.0905189 4.35025e-12 Final line search alpha, max atom move = 1 4.35025e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80265 | 0.80265 | 0.80265 | 0.0 | 86.07 Neigh | 0.022018 | 0.022018 | 0.022018 | 0.0 | 2.36 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 2.79 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.09 Other | | 0.08086 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1292067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292067 -389.34031 -389.34031 85.819365 58.266375 25.976786 173.21493 -389.34031 0 1292100 -389.34117 -389.34117 -2.9463022 -1.0984916 -7.3958265 -0.34458851 -389.34117 0 1292200 -389.34123 -389.34123 -0.49880118 -0.20806924 -0.82768349 -0.46065082 -389.34123 0 1292300 -389.34123 -389.34123 -0.36071754 -0.23015715 -0.3878401 -0.46415537 -389.34123 0 1292400 -389.34123 -389.34123 0.00075458081 0.00068953984 0.00049632613 0.0010778765 -389.34123 0 1292500 -389.34123 -389.34123 -4.5750173e-06 -3.9919195e-06 -5.5191918e-06 -4.2139405e-06 -389.34123 0 1292600 -389.34123 -389.34123 -6.2800426e-09 -1.4798969e-08 -3.8527319e-09 -1.8842638e-10 -389.34123 0 1292697 -389.34123 -389.34123 -8.8275182e-11 8.5587981e-11 2.8956544e-09 -3.246068e-09 -389.34123 0 Loop time of 0.682743 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340306878 -389.341228977 -389.341228977 Force two-norm initial, final = 0.240988 5.81547e-12 Force max component initial, final = 0.208722 3.91124e-12 Final line search alpha, max atom move = 1 3.91124e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57874 | 0.57874 | 0.57874 | 0.0 | 84.77 Neigh | 0.025585 | 0.025585 | 0.025585 | 0.0 | 3.75 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 2.84 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.05823 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1292697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292697 -389.28524 -389.28524 131.39811 99.925384 32.375202 261.89374 -389.28524 0 1292700 -389.28538 -389.28538 251.01142 241.02857 234.58661 277.41909 -389.28538 0 1292800 -389.28691 -389.28691 -3.6947349 -5.2168097 -1.5874991 -4.2798958 -389.28691 0 1292900 -389.28692 -389.28692 0.12026107 0.090142062 0.12788616 0.142755 -389.28692 0 1293000 -389.28692 -389.28692 0.010636712 0.0030311213 0.015226051 0.013652964 -389.28692 0 1293100 -389.28692 -389.28692 0.00020086653 0.00054579829 8.6610565e-05 -2.9809261e-05 -389.28692 0 1293200 -389.28692 -389.28692 2.5175711e-05 2.0226667e-05 2.9345284e-05 2.5955182e-05 -389.28692 0 1293218 -389.28692 -389.28692 6.5968758e-07 -3.0540604e-07 2.0243112e-06 2.601576e-07 -389.28692 0 Loop time of 0.594771 on 1 procs for 521 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 = -389.285240044 -389.286915227 -389.286915227 Force two-norm initial, final = 0.359309 3.00403e-09 Force max component initial, final = 0.315631 2.44054e-09 Final line search alpha, max atom move = 1 2.44054e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49211 | 0.49211 | 0.49211 | 0.0 | 82.74 Neigh | 0.034964 | 0.034964 | 0.034964 | 0.0 | 5.88 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 2.93 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.04963 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1293218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293218 -389.22751 -389.22751 170.41888 141.69726 35.059091 334.50029 -389.22751 0 1293300 -389.22992 -389.22992 8.7899764 -2.9712114 12.272992 17.068148 -389.22992 0 1293400 -389.22996 -389.22996 -0.061876394 -0.23117843 -0.16386091 0.20941016 -389.22996 0 1293500 -389.22997 -389.22997 0.14921144 0.38529254 -0.014524116 0.076865904 -389.22997 0 1293600 -389.22997 -389.22997 -0.29309637 -0.23861418 -0.7493822 0.10870728 -389.22997 0 1293700 -389.22997 -389.22997 0.00026557641 -0.0016010418 0.0020792266 0.00031854445 -389.22997 0 1293800 -389.22997 -389.22997 0.00026266936 0.00025071941 0.00059601561 -5.8726939e-05 -389.22997 0 1293896 -389.22997 -389.22997 1.4682646e-06 9.4998254e-07 1.121119e-06 2.3336923e-06 -389.22997 0 Loop time of 0.770365 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.227511344 -389.229965417 -389.229965417 Force two-norm initial, final = 0.459027 3.73274e-09 Force max component initial, final = 0.403242 2.81299e-09 Final line search alpha, max atom move = 1 2.81299e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65482 | 0.65482 | 0.65482 | 0.0 | 85.00 Neigh | 0.026333 | 0.026333 | 0.026333 | 0.0 | 3.42 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.84 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.09 Other | | 0.06651 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1293896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293896 -389.17331 -389.17331 198.71398 177.51093 34.18604 384.44496 -389.17331 0 1293900 -389.17384 -389.17384 -72.312349 -171.99417 -382.01338 337.0705 -389.17384 0 1294000 -389.17633 -389.17633 7.740485 11.903433 12.563883 -1.245861 -389.17633 0 1294100 -389.17636 -389.17636 -1.0486039 -1.2746091 -1.675957 -0.19524548 -389.17636 0 1294200 -389.17636 -389.17636 -0.61962605 -0.41499086 -1.1775569 -0.26633034 -389.17636 0 1294300 -389.17637 -389.17637 -0.010419052 -0.039797944 0.010688931 -0.0021481419 -389.17637 0 1294400 -389.17637 -389.17637 -0.0014162535 0.00044090122 -0.0045797769 -0.00010988488 -389.17637 0 1294500 -389.17637 -389.17637 -0.00040538843 -0.00010834726 -0.00097983324 -0.00012798479 -389.17637 0 1294600 -389.17637 -389.17637 1.3328311e-05 -0.00075068011 -9.9309686e-05 0.00088997472 -389.17637 0 1294652 -389.17637 -389.17637 -2.9588416e-06 -1.6011752e-05 -1.5801734e-05 2.2936961e-05 -389.17637 0 Loop time of 0.851071 on 1 procs for 756 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 = -389.173311909 -389.176365322 -389.176365322 Force two-norm initial, final = 0.530063 4.15126e-08 Force max component initial, final = 0.463614 2.76574e-08 Final line search alpha, max atom move = 1 2.76574e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71941 | 0.71941 | 0.71941 | 0.0 | 84.53 Neigh | 0.032799 | 0.032799 | 0.032799 | 0.0 | 3.85 Comm | 0.024164 | 0.024164 | 0.024164 | 0.0 | 2.84 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.10 Other | | 0.07368 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 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 : 1294652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294652 -389.12764 -389.12764 212.46964 200.95076 30.673154 405.78499 -389.12764 0 1294700 -389.13068 -389.13068 13.808139 -23.012666 54.288923 10.148159 -389.13068 0 1294800 -389.13089 -389.13089 -1.2665606 -1.4065557 -1.1175725 -1.2755535 -389.13089 0 1294900 -389.13089 -389.13089 -0.18278971 0.17854128 -0.44503472 -0.28187571 -389.13089 0 1295000 -389.13089 -389.13089 -0.2240868 -0.10283271 -0.28126578 -0.28816191 -389.13089 0 1295100 -389.13089 -389.13089 -0.01994499 -0.019726296 0.014134056 -0.054242731 -389.13089 0 1295200 -389.13089 -389.13089 -0.12026301 -0.10166311 -0.14079204 -0.11833388 -389.13089 0 1295300 -389.13089 -389.13089 -0.055891389 -0.057042394 -0.065317301 -0.045314471 -389.13089 0 1295400 -389.13089 -389.13089 0.00099895739 0.0039051598 -0.0008788313 -2.9456301e-05 -389.13089 0 1295470 -389.13089 -389.13089 -0.00025920721 -0.0003942738 0.00039628204 -0.00077962986 -389.13089 0 Loop time of 0.909203 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 = -389.127640109 -389.130892752 -389.130892752 Force two-norm initial, final = 0.56292 1.46166e-06 Force max component initial, final = 0.489562 9.40491e-07 Final line search alpha, max atom move = 1 9.40491e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77221 | 0.77221 | 0.77221 | 0.0 | 84.93 Neigh | 0.031108 | 0.031108 | 0.031108 | 0.0 | 3.42 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 2.86 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.07885 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 61 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 : 1295470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295470 -389.09341 -389.09341 208.57392 205.71928 25.776636 394.22585 -389.09341 0 1295500 -389.09575 -389.09575 -16.009898 -90.362478 64.604324 -22.271541 -389.09575 0 1295600 -389.09632 -389.09632 0.81802162 1.1858296 1.7804092 -0.51217394 -389.09632 0 1295700 -389.09632 -389.09632 0.62761365 0.24123191 0.16207204 1.479537 -389.09632 0 1295800 -389.09632 -389.09632 0.63377041 1.3333665 1.0838129 -0.51586819 -389.09632 0 1295900 -389.09632 -389.09632 -0.014923991 0.14232075 0.05658118 -0.2436739 -389.09632 0 1296000 -389.09632 -389.09632 0.043591893 0.12784517 0.034017935 -0.031087426 -389.09632 0 1296100 -389.09632 -389.09632 0.0029467142 0.016881411 -0.0417454 0.033704131 -389.09632 0 1296200 -389.09632 -389.09632 -0.00029364559 -0.00086847616 0.0025198842 -0.0025323448 -389.09632 0 1296300 -389.09632 -389.09632 -9.3569719e-05 9.3263894e-05 0.0002627205 -0.00063669355 -389.09632 0 1296400 -389.09632 -389.09632 -2.7184101e-06 -2.9112665e-05 2.4336084e-05 -3.3786495e-06 -389.09632 0 1296415 -389.09632 -389.09632 5.0739309e-06 4.7341552e-06 5.5579867e-06 4.9296509e-06 -389.09632 0 Loop time of 1.01206 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093409345 -389.096320598 -389.096320598 Force two-norm initial, final = 0.549802 1.4761e-08 Force max component initial, final = 0.475848 6.71379e-09 Final line search alpha, max atom move = 1 6.71379e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8742 | 0.8742 | 0.8742 | 0.0 | 86.38 Neigh | 0.021212 | 0.021212 | 0.021212 | 0.0 | 2.10 Comm | 0.028312 | 0.028312 | 0.028312 | 0.0 | 2.80 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.10 Other | | 0.08712 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1296415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296415 -389.07109 -389.07109 185.43384 187.03983 20.544043 348.71766 -389.07109 0 1296500 -389.07309 -389.07309 13.957181 48.178262 22.591162 -28.897881 -389.07309 0 1296600 -389.07318 -389.07318 0.77200759 1.9128948 0.34713312 0.055994858 -389.07318 0 1296700 -389.07318 -389.07318 1.0741281 1.5248185 2.3159862 -0.61842021 -389.07318 0 1296800 -389.07318 -389.07318 -0.0035758505 0.017319265 -0.13828774 0.11024093 -389.07318 0 1296900 -389.07318 -389.07318 0.0011875707 -0.014790226 0.0067940511 0.011558887 -389.07318 0 1297000 -389.07318 -389.07318 -0.00073175849 -0.00076253568 -0.00075169578 -0.00068104401 -389.07318 0 1297100 -389.07318 -389.07318 3.0073284e-06 4.6363075e-05 -8.2720699e-06 -2.906902e-05 -389.07318 0 1297116 -389.07318 -389.07318 -1.3067687e-06 -8.1230262e-06 1.1196534e-05 -6.993814e-06 -389.07318 0 Loop time of 0.78916 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071090207 -389.073182768 -389.073182768 Force two-norm initial, final = 0.487039 2.05349e-08 Force max component initial, final = 0.421125 1.35305e-08 Final line search alpha, max atom move = 1 1.35305e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65572 | 0.65572 | 0.65572 | 0.0 | 83.09 Neigh | 0.043452 | 0.043452 | 0.043452 | 0.0 | 5.51 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 2.92 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.10 Other | | 0.06602 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1297116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297116 -389.05921 -389.05921 144.52419 144.13293 15.564428 273.8752 -389.05921 0 1297200 -389.06028 -389.06028 19.516355 14.477735 16.586405 27.484925 -389.06028 0 1297300 -389.06031 -389.06031 1.9304525 0.10513083 3.3720614 2.3141651 -389.06031 0 1297400 -389.06031 -389.06031 1.3711863 1.5000757 2.4567074 0.15677568 -389.06031 0 1297500 -389.06032 -389.06032 1.3163478 0.73392802 1.4965966 1.7185189 -389.06032 0 1297600 -389.06032 -389.06032 0.47244106 -0.36907577 0.87450227 0.91189668 -389.06032 0 1297700 -389.06032 -389.06032 0.29394777 0.16861207 0.47782112 0.23541013 -389.06032 0 1297800 -389.06032 -389.06032 0.37102617 0.056783315 0.39490961 0.6613856 -389.06032 0 1297900 -389.06032 -389.06032 0.010095657 0.018500686 0.0078059507 0.0039803357 -389.06032 0 1298000 -389.06032 -389.06032 0.0011543963 0.00025344293 0.00159728 0.0016124661 -389.06032 0 1298100 -389.06032 -389.06032 1.3426766e-07 1.8975306e-07 -1.8670074e-07 3.9975067e-07 -389.06032 0 1298200 -389.06032 -389.06032 -8.5949569e-09 4.297415e-08 1.2951694e-08 -8.1710715e-08 -389.06032 0 1298298 -389.06032 -389.06032 -2.1449967e-09 -6.4425768e-09 -4.540521e-10 4.6163866e-10 -389.06032 0 Loop time of 1.24412 on 1 procs for 1182 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059214626 -389.060322467 -389.060322467 Force two-norm initial, final = 0.379229 1.07825e-11 Force max component initial, final = 0.330887 7.78536e-12 Final line search alpha, max atom move = 1 7.78536e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 85.50 Neigh | 0.039722 | 0.039722 | 0.039722 | 0.0 | 3.19 Comm | 0.03487 | 0.03487 | 0.03487 | 0.0 | 2.80 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.09 Other | | 0.1044 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1298298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298298 -389.0557 -389.0557 92.518696 83.42135 11.474974 182.65976 -389.0557 0 1298300 -389.05572 -389.05572 -8.2095114 -6.4787383 -5.6568719 -12.492924 -389.05572 0 1298400 -389.05604 -389.05604 -1.2514841 -1.0208116 -1.1498753 -1.5837655 -389.05604 0 1298500 -389.05605 -389.05605 -0.0047804022 0.009180714 -0.0083486351 -0.015173285 -389.05605 0 1298600 -389.05605 -389.05605 -0.00091242527 0.001757539 -0.0028611196 -0.0016336952 -389.05605 0 1298643 -389.05605 -389.05605 0.0039410037 0.010131628 0.0085110553 -0.0068196724 -389.05605 0 Loop time of 0.400789 on 1 procs for 345 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 = -389.055699759 -389.056049718 -389.056049718 Force two-norm initial, final = 0.244733 1.97332e-05 Force max component initial, final = 0.220757 1.22465e-05 Final line search alpha, max atom move = 1 1.22465e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3245 | 0.3245 | 0.3245 | 0.0 | 80.96 Neigh | 0.030239 | 0.030239 | 0.030239 | 0.0 | 7.54 Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 3.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.09 Other | | 0.03347 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1298643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298643 -389.05908 -389.05908 34.764558 12.535536 8.1327516 83.625387 -389.05908 0 1298700 -389.05911 -389.05911 -0.22001295 -0.3357212 -0.30555018 -0.018767456 -389.05911 0 1298800 -389.05911 -389.05911 0.1644578 0.40458135 0.03877198 0.05002006 -389.05911 0 1298900 -389.05911 -389.05911 0.13725587 0.15480881 0.19083517 0.06612361 -389.05911 0 1299000 -389.05911 -389.05911 0.0012612031 0.0070662007 0.0056154508 -0.0088980421 -389.05911 0 1299100 -389.05911 -389.05911 -0.0011208064 -0.0009522622 -0.0012590227 -0.0011511342 -389.05911 0 1299200 -389.05911 -389.05911 4.5661837e-06 5.747345e-06 4.2847515e-06 3.6664546e-06 -389.05911 0 1299300 -389.05911 -389.05911 -1.2075768e-09 -1.2865737e-09 -9.7230302e-10 -1.3638536e-09 -389.05911 0 1299301 -389.05911 -389.05911 2.6808133e-09 -6.1087435e-09 3.9678654e-09 1.0183318e-08 -389.05911 0 Loop time of 0.701607 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059075488 -389.059114309 -389.059114309 Force two-norm initial, final = 0.10387 1.53097e-11 Force max component initial, final = 0.101087 1.23092e-11 Final line search alpha, max atom move = 1 1.23092e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61021 | 0.61021 | 0.61021 | 0.0 | 86.97 Neigh | 0.0095317 | 0.0095317 | 0.0095317 | 0.0 | 1.36 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 2.75 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.06174 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1299301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299301 -389.06891 -389.06891 -22.188546 -57.359682 6.855825 -16.061779 -389.06891 0 1299400 -389.06913 -389.06913 -0.10711811 0.057716679 0.78152216 -1.1605932 -389.06913 0 1299500 -389.06913 -389.06913 -0.21156011 -0.24530864 -0.19252226 -0.19684943 -389.06913 0 1299600 -389.06913 -389.06913 -0.0015303241 0.0022430384 -0.0032474988 -0.0035865118 -389.06913 0 1299700 -389.06913 -389.06913 -1.9845967e-05 -0.00025117502 0.00037888955 -0.00018725243 -389.06913 0 1299734 -389.06913 -389.06913 4.0861831e-05 4.0715796e-05 4.2173895e-05 3.9695803e-05 -389.06913 0 Loop time of 0.4574 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 = -389.068912527 -389.06913098 -389.06913098 Force two-norm initial, final = 0.084671 8.59196e-08 Force max component initial, final = 0.0693406 5.0976e-08 Final line search alpha, max atom move = 1 5.0976e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40035 | 0.40035 | 0.40035 | 0.0 | 87.53 Neigh | 0.0032024 | 0.0032024 | 0.0032024 | 0.0 | 0.70 Comm | 0.012538 | 0.012538 | 0.012538 | 0.0 | 2.74 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.0408 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1299734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299734 -389.08573 -389.08573 -75.015265 -119.83333 6.4047117 -111.61717 -389.08573 0 1299800 -389.08649 -389.08649 0.15915799 -1.7444935 2.586573 -0.36460554 -389.08649 0 1299900 -389.08652 -389.08652 1.2049566 0.093716941 3.3602062 0.16094651 -389.08652 0 1300000 -389.08652 -389.08652 0.15132532 0.17951271 0.14402269 0.13044055 -389.08652 0 1300059 -389.08652 -389.08652 -0.033204745 -0.036173698 0.0038824359 -0.067322972 -389.08652 0 Loop time of 0.351238 on 1 procs for 325 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08572918 -389.086517688 -389.086517688 Force two-norm initial, final = 0.211098 0.000133523 Force max component initial, final = 0.144851 8.13753e-05 Final line search alpha, max atom move = 1 8.13753e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29401 | 0.29401 | 0.29401 | 0.0 | 83.71 Neigh | 0.0168 | 0.0168 | 0.0168 | 0.0 | 4.78 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 2.93 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.09 Other | | 0.02976 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1300059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300059 -389.11046 -389.11046 -120.58095 -169.22669 5.2624347 -197.77861 -389.11046 0 1300100 -389.11192 -389.11192 6.9425183 7.9184067 4.0743081 8.83484 -389.11192 0 1300200 -389.11201 -389.11201 -0.95748405 -0.90147732 -1.6239241 -0.34705074 -389.11201 0 1300300 -389.11202 -389.11202 -0.015387008 -0.34123457 -0.15602321 0.45109676 -389.11202 0 1300400 -389.11202 -389.11202 -0.00012876908 2.8720968e-05 -0.00031813115 -9.689707e-05 -389.11202 0 1300500 -389.11202 -389.11202 -1.2257533e-06 4.6094855e-05 -4.3763132e-05 -6.0089823e-06 -389.11202 0 1300600 -389.11202 -389.11202 1.3707885e-08 2.4222391e-08 1.2004181e-08 4.8970833e-09 -389.11202 0 1300669 -389.11202 -389.11202 -1.4537188e-08 -7.6902594e-09 -3.1979025e-09 -3.2723403e-08 -389.11202 0 Loop time of 0.644817 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 = -389.110463888 -389.112017012 -389.112017012 Force two-norm initial, final = 0.329572 4.14634e-11 Force max component initial, final = 0.239019 3.95459e-11 Final line search alpha, max atom move = 1 3.95459e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55164 | 0.55164 | 0.55164 | 0.0 | 85.55 Neigh | 0.018032 | 0.018032 | 0.018032 | 0.0 | 2.80 Comm | 0.018196 | 0.018196 | 0.018196 | 0.0 | 2.82 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.10 Other | | 0.05618 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1300669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300669 -389.14374 -389.14374 -154.57468 -199.10747 2.586821 -267.20338 -389.14374 0 1300700 -389.14573 -389.14573 1.3187751 -17.986927 8.4856186 13.457633 -389.14573 0 1300800 -389.14597 -389.14597 4.1883439 0.92925104 3.7108291 7.9249517 -389.14597 0 1300900 -389.14598 -389.14598 -0.0085084445 -0.04297098 1.08093 -1.0634843 -389.14598 0 1301000 -389.14598 -389.14598 0.53470414 0.43435699 0.34998048 0.81977496 -389.14598 0 1301100 -389.14598 -389.14598 -0.009009986 -0.13087198 0.070702594 0.033139429 -389.14598 0 1301200 -389.14598 -389.14598 0.0010850825 -0.004969241 0.0036637452 0.0045607431 -389.14598 0 1301300 -389.14598 -389.14598 -0.0033754754 -0.014379624 0.012698159 -0.0084449608 -389.14598 0 1301326 -389.14598 -389.14598 0.00098854248 0.0081688928 -0.0071259733 0.0019227079 -389.14598 0 Loop time of 0.748593 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143737691 -389.145977838 -389.145977838 Force two-norm initial, final = 0.419227 1.41205e-05 Force max component initial, final = 0.322823 9.86767e-06 Final line search alpha, max atom move = 1 9.86767e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63225 | 0.63225 | 0.63225 | 0.0 | 84.46 Neigh | 0.028253 | 0.028253 | 0.028253 | 0.0 | 3.77 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 2.89 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.06551 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1301326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301326 -389.18499 -389.18499 -174.68204 -206.96205 -1.539031 -315.54505 -389.18499 0 1301400 -389.18752 -389.18752 3.841983 1.3505563 8.3516757 1.8237169 -389.18752 0 1301500 -389.18762 -389.18762 -0.20555697 -2.0703098 0.84483939 0.60879957 -389.18762 0 1301600 -389.18762 -389.18762 0.14722077 0.19061192 0.58615918 -0.33510878 -389.18762 0 1301700 -389.18762 -389.18762 0.027161239 -0.46883946 0.4887415 0.061581671 -389.18762 0 1301800 -389.18762 -389.18762 0.038827134 0.042336953 0.035769579 0.03837487 -389.18762 0 1301900 -389.18762 -389.18762 -0.077564832 -0.059821111 -0.081640923 -0.091232461 -389.18762 0 1302000 -389.18762 -389.18762 0.0078334466 0.018084121 -0.0097158017 0.01513202 -389.18762 0 1302100 -389.18762 -389.18762 -1.7238455e-06 5.9114e-06 1.9766864e-06 -1.3059623e-05 -389.18762 0 1302200 -389.18762 -389.18762 -3.8936901e-08 9.0918481e-07 -5.6008283e-07 -4.6591268e-07 -389.18762 0 1302300 -389.18762 -389.18762 2.2922922e-09 2.9105867e-09 3.9875627e-10 3.5675335e-09 -389.18762 0 1302304 -389.18762 -389.18762 1.236183e-08 2.1643417e-08 -1.7475269e-09 1.7189599e-08 -389.18762 0 Loop time of 1.10019 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184988673 -389.187619069 -389.187619069 Force two-norm initial, final = 0.473207 3.48749e-11 Force max component initial, final = 0.381087 2.61336e-11 Final line search alpha, max atom move = 1 2.61336e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92974 | 0.92974 | 0.92974 | 0.0 | 84.51 Neigh | 0.04032 | 0.04032 | 0.04032 | 0.0 | 3.66 Comm | 0.032035 | 0.032035 | 0.032035 | 0.0 | 2.91 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.10 Other | | 0.09681 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1302304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302304 -389.23195 -389.23195 -179.59708 -193.71677 -5.7738946 -339.30059 -389.23195 0 1302400 -389.23454 -389.23454 -2.2698614 -3.9668684 -2.5149754 -0.32774038 -389.23454 0 1302500 -389.23455 -389.23455 -0.018202416 -0.25581052 -0.12773467 0.32893794 -389.23455 0 1302600 -389.23455 -389.23455 0.031533892 0.035889548 0.012996634 0.045715493 -389.23455 0 1302700 -389.23455 -389.23455 -0.0011429043 0.0090908156 -0.01296859 0.00044906194 -389.23455 0 1302800 -389.23455 -389.23455 -6.2410721e-06 0.00019584604 -9.4247043e-05 -0.00012032222 -389.23455 0 1302900 -389.23455 -389.23455 -2.8017095e-08 -3.3152407e-07 -9.7777603e-08 3.4525039e-07 -389.23455 0 1302944 -389.23455 -389.23455 -1.6044714e-07 2.8834012e-06 -2.2404634e-06 -1.1242792e-06 -389.23455 0 Loop time of 0.692955 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231945463 -389.234552348 -389.234552348 Force two-norm initial, final = 0.488798 4.62005e-09 Force max component initial, final = 0.409617 3.48011e-09 Final line search alpha, max atom move = 1 3.48011e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58626 | 0.58626 | 0.58626 | 0.0 | 84.60 Neigh | 0.026195 | 0.026195 | 0.026195 | 0.0 | 3.78 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 2.87 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.10 Other | | 0.05979 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1302944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302944 -389.28057 -389.28057 -169.26178 -163.88512 -7.7640413 -336.13619 -389.28057 0 1303000 -389.28258 -389.28258 25.985518 46.048585 -10.764191 42.672159 -389.28258 0 1303100 -389.28275 -389.28275 2.9957692 8.0507065 -2.7004467 3.6370479 -389.28275 0 1303200 -389.28277 -389.28277 0.047508783 -0.094802972 0.10038593 0.13694339 -389.28277 0 1303300 -389.28277 -389.28277 -0.0013534403 0.023995244 0.0074228671 -0.035478432 -389.28277 0 1303400 -389.28277 -389.28277 -0.0056129724 0.00081632457 0.011705283 -0.029360525 -389.28277 0 1303500 -389.28277 -389.28277 9.2629613e-05 0.00066633671 0.00087742082 -0.0012658687 -389.28277 0 1303600 -389.28277 -389.28277 0.00014223147 0.00018814098 0.0001845318 5.4021637e-05 -389.28277 0 1303636 -389.28277 -389.28277 0.00010723594 0.00035586505 0.00060225336 -0.00063641059 -389.28277 0 Loop time of 0.788748 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 = -389.280566133 -389.282768533 -389.282768533 Force two-norm initial, final = 0.466678 1.16478e-06 Force max component initial, final = 0.405643 7.68064e-07 Final line search alpha, max atom move = 1 7.68064e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64427 | 0.64427 | 0.64427 | 0.0 | 81.68 Neigh | 0.053329 | 0.053329 | 0.053329 | 0.0 | 6.76 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 3.02 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.10 Other | | 0.06643 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 108 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 : 1303636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303636 -389.32558 -389.32558 -147.02647 -125.89295 -6.6669989 -308.51946 -389.32558 0 1303700 -389.32712 -389.32712 -5.0554015 -1.9662028 -7.3160338 -5.8839679 -389.32712 0 1303800 -389.32716 -389.32716 0.16383168 0.39530226 0.25352991 -0.15733714 -389.32716 0 1303900 -389.32716 -389.32716 0.96279314 0.61420394 0.15999297 2.1141825 -389.32716 0 1304000 -389.32716 -389.32716 -2.3446963 -2.5770253 -2.2023032 -2.2547603 -389.32716 0 1304100 -389.32716 -389.32716 -0.0073265775 -0.0072099525 -0.0052525105 -0.0095172695 -389.32716 0 1304200 -389.32716 -389.32716 -0.00010765653 2.4762587e-05 -3.5962486e-05 -0.00031176968 -389.32716 0 1304300 -389.32716 -389.32716 -8.7159015e-07 -6.3297658e-07 1.3339774e-05 -1.5321568e-05 -389.32716 0 1304400 -389.32716 -389.32716 -1.4332733e-08 -1.1403258e-08 -4.5175257e-09 -2.7077415e-08 -389.32716 0 1304447 -389.32716 -389.32716 2.5569159e-08 2.3760977e-08 2.6377737e-08 2.6568763e-08 -389.32716 0 Loop time of 0.90614 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 = -389.325582083 -389.327160215 -389.327160215 Force two-norm initial, final = 0.414206 6.03422e-11 Force max component initial, final = 0.372188 3.20548e-11 Final line search alpha, max atom move = 1 3.20548e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77027 | 0.77027 | 0.77027 | 0.0 | 85.01 Neigh | 0.028007 | 0.028007 | 0.028007 | 0.0 | 3.09 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 2.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.08079 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1304447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304447 -389.36142 -389.36142 -117.47726 -89.267416 -2.4431572 -260.72122 -389.36142 0 1304500 -389.36227 -389.36227 10.525536 11.235539 2.1985927 18.142475 -389.36227 0 1304600 -389.36232 -389.36232 3.4778493 8.439199 6.4870362 -4.4926875 -389.36232 0 1304700 -389.36234 -389.36234 -0.6453705 -0.1700325 -1.4997854 -0.2662936 -389.36234 0 1304800 -389.36234 -389.36234 1.8987268 2.8220715 2.0247939 0.84931504 -389.36234 0 1304900 -389.36234 -389.36234 -0.026456133 0.076427339 -0.053696394 -0.10209934 -389.36234 0 1305000 -389.36234 -389.36234 -0.04280061 -0.022594762 -0.13424158 0.028434513 -389.36234 0 1305100 -389.36234 -389.36234 -0.0018909796 -0.0010008612 -0.0016391497 -0.0030329277 -389.36234 0 1305200 -389.36234 -389.36234 0.0013402525 0.0017107253 0.001592372 0.00071766011 -389.36234 0 1305300 -389.36234 -389.36234 3.2844965e-07 1.3026683e-05 -1.0833085e-05 -1.2082492e-06 -389.36234 0 1305391 -389.36234 -389.36234 1.691534e-08 1.7947465e-08 1.4581856e-08 1.82167e-08 -389.36234 0 Loop time of 1.05415 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361422063 -389.362344013 -389.362344013 Force two-norm initial, final = 0.340317 4.21928e-11 Force max component initial, final = 0.314437 2.19721e-11 Final line search alpha, max atom move = 1 2.19721e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87008 | 0.87008 | 0.87008 | 0.0 | 82.54 Neigh | 0.061683 | 0.061683 | 0.061683 | 0.0 | 5.85 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 2.99 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.09 Other | | 0.08972 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 134 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 : 1305391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305391 -389.38316 -389.38316 -83.33785 -57.911963 4.7619491 -196.86354 -389.38316 0 1305400 -389.38337 -389.38337 82.429524 35.760153 134.8949 76.633516 -389.38337 0 1305500 -389.38354 -389.38354 -3.5002681 -4.1715125 -3.6736195 -2.6556721 -389.38354 0 1305600 -389.38354 -389.38354 -0.63375922 -0.66519528 -0.59990203 -0.63618036 -389.38354 0 1305700 -389.38354 -389.38354 -0.89221383 -1.2095614 -0.79386114 -0.67321889 -389.38354 0 1305800 -389.38354 -389.38354 0.078340958 -0.57261941 0.17781014 0.62983214 -389.38354 0 1305900 -389.38354 -389.38354 0.030276213 0.31979072 -0.22003472 -0.0089273591 -389.38354 0 1306000 -389.38354 -389.38354 -0.00070979989 -0.010921129 0.012255244 -0.0034635143 -389.38354 0 1306100 -389.38354 -389.38354 -0.00035508746 -0.00037002346 -0.00034748043 -0.00034775849 -389.38354 0 1306200 -389.38354 -389.38354 4.5736251e-07 3.9148775e-07 3.1398559e-07 6.6661419e-07 -389.38354 0 1306300 -389.38354 -389.38354 -3.6938581e-10 2.2980781e-09 1.0461383e-09 -4.4523738e-09 -389.38354 0 1306390 -389.38354 -389.38354 -1.8802082e-10 6.8966624e-10 1.4595226e-09 -2.7132513e-09 -389.38354 0 Loop time of 1.09436 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 = -389.383157204 -389.383544023 -389.383544023 Force two-norm initial, final = 0.250959 4.49786e-12 Force max component initial, final = 0.237371 3.27185e-12 Final line search alpha, max atom move = 1 3.27185e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9384 | 0.9384 | 0.9384 | 0.0 | 85.75 Neigh | 0.026177 | 0.026177 | 0.026177 | 0.0 | 2.39 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 2.83 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.10 Other | | 0.09755 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306390 -389.38731 -389.38731 -45.896369 -32.789348 15.120567 -120.02032 -389.38731 0 1306400 -389.38735 -389.38735 -3.3299754 -12.427672 -6.7583617 9.1961071 -389.38735 0 1306500 -389.38739 -389.38739 6.3210905 4.5548185 6.3498865 8.0585666 -389.38739 0 1306600 -389.38739 -389.38739 0.10013609 0.095294446 0.087428964 0.11768487 -389.38739 0 1306700 -389.38739 -389.38739 -0.011536348 -0.011019035 -0.0078877062 -0.015702304 -389.38739 0 1306800 -389.38739 -389.38739 -8.3891722e-05 -8.5800352e-05 -8.509309e-05 -8.0781724e-05 -389.38739 0 1306900 -389.38739 -389.38739 2.2216434e-07 3.0640337e-07 2.5089043e-07 1.0919922e-07 -389.38739 0 1306960 -389.38739 -389.38739 5.0723407e-10 1.3311841e-09 4.9812337e-10 -3.0760528e-10 -389.38739 0 Loop time of 0.611928 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387309551 -389.387393822 -389.387393822 Force two-norm initial, final = 0.151708 3.69185e-12 Force max component initial, final = 0.144695 1.60472e-12 Final line search alpha, max atom move = 1 1.60472e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52192 | 0.52192 | 0.52192 | 0.0 | 85.29 Neigh | 0.017985 | 0.017985 | 0.017985 | 0.0 | 2.94 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 2.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.10 Other | | 0.05382 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1306960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306960 -389.37226 -389.37226 -3.5721381 -9.0304507 28.118227 -29.804191 -389.37226 0 1307000 -389.37236 -389.37236 0.1064821 -0.48868928 0.25955359 0.54858199 -389.37236 0 1307100 -389.37236 -389.37236 0.0063389694 0.019087838 0.011994492 -0.012065422 -389.37236 0 1307200 -389.37236 -389.37236 0.0019971421 0.0012955164 0.0039624676 0.00073344221 -389.37236 0 1307300 -389.37236 -389.37236 6.1379646e-05 0.00015160198 -6.9659483e-05 0.00010219644 -389.37236 0 1307400 -389.37236 -389.37236 6.3682866e-08 2.0528758e-07 1.3872498e-08 -2.8111478e-08 -389.37236 0 1307500 -389.37236 -389.37236 -4.4895074e-09 -8.4463748e-09 -7.953482e-09 2.9313346e-09 -389.37236 0 1307517 -389.37236 -389.37236 3.6720553e-09 1.3612534e-08 -1.8663883e-08 1.6067515e-08 -389.37236 0 Loop time of 0.603905 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372262751 -389.37235837 -389.37235837 Force two-norm initial, final = 0.0629334 3.52712e-11 Force max component initial, final = 0.0359288 2.24979e-11 Final line search alpha, max atom move = 1 2.24979e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5285 | 0.5285 | 0.5285 | 0.0 | 87.51 Neigh | 0.003134 | 0.003134 | 0.003134 | 0.0 | 0.52 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 2.75 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.05498 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307517 -389.33849 -389.33849 44.72875 22.107843 42.057844 70.020562 -389.33849 0 1307600 -389.33898 -389.33898 0.45501967 -0.51497421 0.97675523 0.90327798 -389.33898 0 1307700 -389.33898 -389.33898 -0.0080006202 -0.011833775 -0.010846936 -0.0013211494 -389.33898 0 1307800 -389.33898 -389.33898 -0.00024888919 0.00016649246 -0.0042270856 0.0033139256 -389.33898 0 1307864 -389.33898 -389.33898 -0.0008998728 -0.0013114055 -0.0010085667 -0.00037964624 -389.33898 0 Loop time of 0.374176 on 1 procs for 347 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 = -389.33848557 -389.338975906 -389.338975906 Force two-norm initial, final = 0.12646 2.05119e-06 Force max component initial, final = 0.0844098 1.58113e-06 Final line search alpha, max atom move = 1 1.58113e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31478 | 0.31478 | 0.31478 | 0.0 | 84.13 Neigh | 0.016005 | 0.016005 | 0.016005 | 0.0 | 4.28 Comm | 0.010681 | 0.010681 | 0.010681 | 0.0 | 2.85 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.10 Other | | 0.03229 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1307864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307864 -389.28888 -389.28888 96.344648 60.938959 54.87165 173.22334 -389.28888 0 1307900 -389.2901 -389.2901 10.080506 11.287203 7.551328 11.402988 -389.2901 0 1308000 -389.29017 -389.29017 -0.16350541 -0.19171907 -0.061004902 -0.23779226 -389.29017 0 1308100 -389.29017 -389.29017 0.070639468 0.063864845 0.021911921 0.12614164 -389.29017 0 1308200 -389.29017 -389.29017 0.077071164 0.072479032 0.06965324 0.089081221 -389.29017 0 1308300 -389.29017 -389.29017 3.6714049e-06 -4.5489812e-05 1.5191779e-05 4.1312248e-05 -389.29017 0 1308400 -389.29017 -389.29017 -1.2823759e-06 -1.2947313e-06 -1.3146743e-06 -1.2377221e-06 -389.29017 0 1308500 -389.29017 -389.29017 -3.3895815e-08 3.7569641e-09 -4.8454734e-08 -5.6989675e-08 -389.29017 0 1308584 -389.29017 -389.29017 1.0066491e-08 1.0522346e-08 1.5518669e-08 4.1584588e-09 -389.29017 0 Loop time of 0.787265 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288876377 -389.290169002 -389.290169002 Force two-norm initial, final = 0.256186 2.33416e-11 Force max component initial, final = 0.208841 1.87128e-11 Final line search alpha, max atom move = 1 1.87128e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65841 | 0.65841 | 0.65841 | 0.0 | 83.63 Neigh | 0.037428 | 0.037428 | 0.037428 | 0.0 | 4.75 Comm | 0.023119 | 0.023119 | 0.023119 | 0.0 | 2.94 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Other | | 0.06739 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1308584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308584 -389.22869 -389.22869 147.01217 104.42024 64.302657 272.3136 -389.22869 0 1308600 -389.23071 -389.23071 7.6718396 3.2564369 11.268366 8.4907154 -389.23071 0 1308700 -389.23113 -389.23113 0.013471101 -0.787336 8.776449 -7.9486997 -389.23113 0 1308800 -389.23114 -389.23114 1.0131977 0.55318712 1.1616486 1.3247572 -389.23114 0 1308900 -389.23114 -389.23114 -0.062846391 -0.13413729 0.02109755 -0.075499435 -389.23114 0 1309000 -389.23114 -389.23114 0.045476494 0.24854817 -0.076481919 -0.035636766 -389.23114 0 1309100 -389.23114 -389.23114 0.0010759151 0.0021196865 -0.0011272257 0.0022352843 -389.23114 0 1309200 -389.23114 -389.23114 9.0589596e-06 5.0438628e-06 3.3921266e-06 1.8740889e-05 -389.23114 0 1309300 -389.23114 -389.23114 -8.0889889e-09 -4.697181e-08 1.4075563e-08 8.6292803e-09 -389.23114 0 1309340 -389.23114 -389.23114 -2.7703628e-08 -1.2057207e-07 -8.1470043e-09 4.5608186e-08 -389.23114 0 Loop time of 0.860294 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 = -389.228686418 -389.231136249 -389.231136249 Force two-norm initial, final = 0.386988 1.72807e-10 Force max component initial, final = 0.328373 1.45448e-10 Final line search alpha, max atom move = 1 1.45448e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71558 | 0.71558 | 0.71558 | 0.0 | 83.18 Neigh | 0.043801 | 0.043801 | 0.043801 | 0.0 | 5.09 Comm | 0.025238 | 0.025238 | 0.025238 | 0.0 | 2.93 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.07468 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1309340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309340 -389.1649 -389.1649 193.74205 152.29644 68.994851 359.93486 -389.1649 0 1309400 -389.16852 -389.16852 -3.6208223 -1.4186017 -6.0165397 -3.4273257 -389.16852 0 1309500 -389.16871 -389.16871 0.34021913 0.81012631 0.015891631 0.19463946 -389.16871 0 1309600 -389.16872 -389.16872 0.46751324 0.48692383 0.44922908 0.46638682 -389.16872 0 1309700 -389.16872 -389.16872 0.00018635157 0.013731055 0.023551038 -0.036723038 -389.16872 0 1309800 -389.16872 -389.16872 0.00028820707 -0.00014278232 0.00086464254 0.00014276099 -389.16872 0 1309900 -389.16872 -389.16872 3.002844e-08 -3.692089e-07 -8.6231596e-09 4.6791738e-07 -389.16872 0 1310000 -389.16872 -389.16872 7.618047e-09 3.6552227e-08 7.1789325e-08 -8.5487412e-08 -389.16872 0 1310053 -389.16872 -389.16872 -1.0395035e-08 -9.2704312e-09 -9.2958229e-09 -1.2618851e-08 -389.16872 0 Loop time of 0.81348 on 1 procs for 713 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 = -389.164901734 -389.168715237 -389.168715237 Force two-norm initial, final = 0.506323 2.25108e-11 Force max component initial, final = 0.434173 1.52205e-11 Final line search alpha, max atom move = 1 1.52205e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6749 | 0.6749 | 0.6749 | 0.0 | 82.96 Neigh | 0.044193 | 0.044193 | 0.044193 | 0.0 | 5.43 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 2.92 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.10 Other | | 0.06962 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1310053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310053 -389.1051 -389.1051 233.18836 202.67055 68.456116 428.43843 -389.1051 0 1310100 -389.1099 -389.1099 -5.7653342 -9.224628 6.6020976 -14.673472 -389.1099 0 1310200 -389.11021 -389.11021 -1.9615029 -2.6610793 0.42014591 -3.6435754 -389.11021 0 1310300 -389.11021 -389.11021 -0.19896614 -0.71553961 0.74439188 -0.62575068 -389.11021 0 1310400 -389.11021 -389.11021 0.088364488 -0.48209837 -0.4535105 1.2007023 -389.11021 0 1310500 -389.11021 -389.11021 -0.49534679 -0.38884798 -0.55795227 -0.53924011 -389.11021 0 1310600 -389.11021 -389.11021 -0.14191864 -0.14586112 -0.15283167 -0.12706314 -389.11021 0 1310700 -389.11021 -389.11021 -0.0038329072 0.010965075 -0.0086018345 -0.013861962 -389.11021 0 1310751 -389.11021 -389.11021 0.00098312418 -0.00040318227 0.0016814619 0.0016710929 -389.11021 0 Loop time of 0.799675 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105104087 -389.110212949 -389.110212949 Force two-norm initial, final = 0.604625 1.1319e-05 Force max component initial, final = 0.517039 2.13406e-06 Final line search alpha, max atom move = 1 2.13406e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66066 | 0.66066 | 0.66066 | 0.0 | 82.62 Neigh | 0.046242 | 0.046242 | 0.046242 | 0.0 | 5.78 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 2.96 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.10 Other | | 0.06814 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1310751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310751 -389.14383 -389.14383 -201.29296 -72.112011 -155.56796 -376.1989 -389.14383 0 1310800 -389.14638 -389.14638 3.6730898 46.511914 -37.640477 2.1478326 -389.14638 0 1310900 -389.14658 -389.14658 -1.2743151 -1.111634 -1.2662486 -1.4450627 -389.14658 0 1311000 -389.14658 -389.14658 -0.79198842 -0.79968902 -0.49780794 -1.0784683 -389.14658 0 1311100 -389.14658 -389.14658 -0.17624677 -0.14023456 0.019234235 -0.40773999 -389.14658 0 1311200 -389.14658 -389.14658 0.15691099 0.17607802 0.10511285 0.18954209 -389.14658 0 1311300 -389.14658 -389.14658 0.16613815 0.18324285 0.20008743 0.11508417 -389.14658 0 1311400 -389.14658 -389.14658 0.068027727 0.033520932 0.086356751 0.0842055 -389.14658 0 1311500 -389.14658 -389.14658 0.0038058813 0.044538101 -0.011780086 -0.021340371 -389.14658 0 1311600 -389.14658 -389.14658 9.5706483e-06 0.00020281772 -0.00025886103 8.4755254e-05 -389.14658 0 1311700 -389.14658 -389.14658 1.2124514e-06 3.9322962e-07 1.7530137e-06 1.491111e-06 -389.14658 0 1311709 -389.14658 -389.14658 6.019598e-07 3.277373e-06 1.7404478e-06 -3.2119413e-06 -389.14658 0 Loop time of 1.04273 on 1 procs for 958 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143828271 -389.146582442 -389.146582442 Force two-norm initial, final = 0.511863 5.96026e-09 Force max component initial, final = 0.454258 3.95509e-09 Final line search alpha, max atom move = 1 3.95509e-09 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88559 | 0.88559 | 0.88559 | 0.0 | 84.93 Neigh | 0.035727 | 0.035727 | 0.035727 | 0.0 | 3.43 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 2.84 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.10 Other | | 0.09049 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1311709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311709 -389.08931 -389.08931 237.13229 221.59727 52.254353 437.54525 -389.08931 0 1311800 -389.09414 -389.09414 -11.000353 -13.726422 -10.074285 -9.2003523 -389.09414 0 1311900 -389.09422 -389.09422 -0.33050791 -2.2353379 -0.0089497567 1.2527639 -389.09422 0 1312000 -389.09422 -389.09422 -0.003301598 -0.049106278 0.01942027 0.019781214 -389.09422 0 1312100 -389.09422 -389.09422 0.00047700834 0.0013426329 -0.0014306239 0.0015190161 -389.09422 0 1312200 -389.09422 -389.09422 -6.6585727e-08 1.5868058e-05 4.5545199e-05 -6.1613013e-05 -389.09422 0 1312300 -389.09422 -389.09422 2.0613193e-07 1.0769178e-07 -4.2132208e-06 4.7239248e-06 -389.09422 0 1312320 -389.09422 -389.09422 3.9818415e-07 5.8778174e-07 3.7046181e-07 2.3630889e-07 -389.09422 0 Loop time of 0.678502 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089311753 -389.094218553 -389.094218553 Force two-norm initial, final = 0.61826 1.20465e-09 Force max component initial, final = 0.528089 7.0976e-10 Final line search alpha, max atom move = 1 7.0976e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56012 | 0.56012 | 0.56012 | 0.0 | 82.55 Neigh | 0.040366 | 0.040366 | 0.040366 | 0.0 | 5.95 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 2.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.05725 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 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 : 1312320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312320 -389.04853 -389.04853 249.42571 251.07118 44.654302 452.55164 -389.04853 0 1312400 -389.05344 -389.05344 -2.2463134 -2.2788484 -2.0134234 -2.4466682 -389.05344 0 1312500 -389.0536 -389.0536 -0.66173433 0.48245468 -1.7255679 -0.74208979 -389.0536 0 1312600 -389.0536 -389.0536 0.85898432 1.7471912 1.3326239 -0.50286213 -389.0536 0 1312700 -389.0536 -389.0536 -0.050105513 -0.55159095 -0.33971616 0.74099058 -389.0536 0 1312800 -389.0536 -389.0536 0.39364376 0.43838718 0.13520429 0.6073398 -389.0536 0 1312900 -389.0536 -389.0536 0.016491625 0.017572564 -0.0026469019 0.034549213 -389.0536 0 1313000 -389.0536 -389.0536 -0.00011824756 -0.0012213656 0.0042494707 -0.0033828478 -389.0536 0 1313100 -389.0536 -389.0536 -0.00060126203 -0.00019052734 -0.001152627 -0.00046063171 -389.0536 0 1313200 -389.0536 -389.0536 -5.0988016e-06 -4.8602206e-06 -4.6797915e-06 -5.7563928e-06 -389.0536 0 1313262 -389.0536 -389.0536 -2.0664939e-08 -2.1450575e-08 -1.6779093e-08 -2.3765148e-08 -389.0536 0 Loop time of 1.02327 on 1 procs for 942 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048530109 -389.053602258 -389.053602258 Force two-norm initial, final = 0.646985 5.66498e-11 Force max component initial, final = 0.546524 2.86978e-11 Final line search alpha, max atom move = 1 2.86978e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86263 | 0.86263 | 0.86263 | 0.0 | 84.30 Neigh | 0.04144 | 0.04144 | 0.04144 | 0.0 | 4.05 Comm | 0.029899 | 0.029899 | 0.029899 | 0.0 | 2.92 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.09 Other | | 0.08812 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1313262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313262 -389.02186 -389.02186 240.47446 257.55377 34.534927 429.33469 -389.02186 0 1313300 -389.02561 -389.02561 -7.4523639 0.32910143 -15.864543 -6.82165 -389.02561 0 1313400 -389.02621 -389.02621 -43.309101 -36.708819 -59.950504 -33.267979 -389.02621 0 1313500 -389.02622 -389.02622 0.044991659 0.14292026 -0.18221327 0.17426799 -389.02622 0 1313600 -389.02622 -389.02622 0.22771744 0.19527979 -0.058654306 0.54652685 -389.02622 0 1313700 -389.02622 -389.02622 -0.01286826 -0.015810958 -0.014445589 -0.0083482323 -389.02622 0 1313800 -389.02622 -389.02622 -7.8088435e-07 -1.9987548e-06 9.6892893e-07 -1.3128272e-06 -389.02622 0 1313900 -389.02622 -389.02622 1.4956577e-07 1.1771875e-06 -4.7585076e-07 -2.5263944e-07 -389.02622 0 1314000 -389.02622 -389.02622 1.0520268e-08 1.8968693e-08 3.7441688e-09 8.8479419e-09 -389.02622 0 1314074 -389.02622 -389.02622 -2.8595746e-10 2.7895182e-10 -8.7942441e-10 -2.5739978e-10 -389.02622 0 Loop time of 0.865622 on 1 procs for 812 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 = -389.021861928 -389.026224331 -389.026224331 Force two-norm initial, final = 0.621955 2.69733e-12 Force max component initial, final = 0.518821 1.06366e-12 Final line search alpha, max atom move = 1 1.06366e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73401 | 0.73401 | 0.73401 | 0.0 | 84.80 Neigh | 0.031625 | 0.031625 | 0.031625 | 0.0 | 3.65 Comm | 0.024732 | 0.024732 | 0.024732 | 0.0 | 2.86 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07424 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1314074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314074 -389.00764 -389.00764 209.2553 235.80127 23.562581 368.40205 -389.00764 0 1314100 -389.01016 -389.01016 -44.311837 -157.02069 -43.688089 67.773272 -389.01016 0 1314200 -389.01061 -389.01061 11.10727 12.100568 15.98601 5.2352317 -389.01061 0 1314300 -389.01064 -389.01064 -0.15583374 -0.27042598 -0.26289157 0.065816324 -389.01064 0 1314400 -389.01064 -389.01064 -0.049197607 -0.4396103 -0.32070582 0.6127233 -389.01064 0 1314500 -389.01064 -389.01064 0.009089202 -0.07218073 0.047896515 0.051551821 -389.01064 0 1314600 -389.01064 -389.01064 0.00019911636 0.0006758908 0.0013233519 -0.0014018936 -389.01064 0 1314700 -389.01064 -389.01064 0.00019288013 0.00015664663 0.00022905557 0.00019293819 -389.01064 0 1314717 -389.01064 -389.01064 -4.26305e-05 0.00018153832 -0.00018847028 -0.00012095953 -389.01064 0 Loop time of 0.738098 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007644135 -389.01064024 -389.01064024 Force two-norm initial, final = 0.540706 3.58848e-07 Force max component initial, final = 0.445469 2.28071e-07 Final line search alpha, max atom move = 1 2.28071e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60887 | 0.60887 | 0.60887 | 0.0 | 82.49 Neigh | 0.042918 | 0.042918 | 0.042918 | 0.0 | 5.81 Comm | 0.022247 | 0.022247 | 0.022247 | 0.0 | 3.01 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.09 Other | | 0.06321 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 92 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 : 1314717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314717 -389.00216 -389.00216 159.14791 186.70447 12.964257 277.775 -389.00216 0 1314800 -389.00365 -389.00365 -24.888088 -14.402565 -51.17287 -9.0888291 -389.00365 0 1314900 -389.00369 -389.00369 0.33904787 -0.235822 0.8431895 0.40977611 -389.00369 0 1315000 -389.00369 -389.00369 0.29172355 0.40333552 0.053022775 0.41881237 -389.00369 0 1315100 -389.00369 -389.00369 0.349987 0.28921623 0.39421947 0.36652532 -389.00369 0 1315200 -389.00369 -389.00369 0.007917819 0.0070381195 0.012122613 0.004592725 -389.00369 0 1315283 -389.00369 -389.00369 0.0053180114 0.0029904283 0.0058751092 0.0070884968 -389.00369 0 Loop time of 0.648218 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00215598 -389.003689038 -389.003689038 Force two-norm initial, final = 0.411952 2.24123e-05 Force max component initial, final = 0.336063 8.57575e-06 Final line search alpha, max atom move = 1 8.57575e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 83.27 Neigh | 0.032878 | 0.032878 | 0.032878 | 0.0 | 5.07 Comm | 0.018984 | 0.018984 | 0.018984 | 0.0 | 2.93 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.09 Other | | 0.05583 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1315283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315283 -389.00173 -389.00173 98.815539 119.01625 3.7934189 173.63695 -389.00173 0 1315300 -389.00206 -389.00206 7.2093587 -6.6420143 -2.0976528 30.367743 -389.00206 0 1315400 -389.00221 -389.00221 0.64654609 2.4610164 -4.3111887 3.7898106 -389.00221 0 1315500 -389.00221 -389.00221 0.0049440648 -0.69657208 -0.20336533 0.91476961 -389.00221 0 1315600 -389.00221 -389.00221 0.64676269 0.42452348 1.0715795 0.44418512 -389.00221 0 1315700 -389.00221 -389.00221 -0.00020509286 -0.01338489 0.020355793 -0.0075861815 -389.00221 0 1315800 -389.00221 -389.00221 -1.4559764e-05 0.00073707637 2.9626017e-05 -0.00081038168 -389.00221 0 1315900 -389.00221 -389.00221 2.1254102e-08 1.7394791e-07 5.0407564e-07 -6.1426125e-07 -389.00221 0 1316000 -389.00221 -389.00221 -7.2829438e-08 -7.413021e-08 1.3387453e-08 -1.5774556e-07 -389.00221 0 1316100 -389.00221 -389.00221 9.3574711e-09 1.4340168e-08 1.3052635e-08 6.7961083e-10 -389.00221 0 1316112 -389.00221 -389.00221 -3.5198055e-10 -2.1353004e-09 9.5002164e-10 1.2933708e-10 -389.00221 0 Loop time of 0.924617 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001732312 -389.002214832 -389.002214832 Force two-norm initial, final = 0.257674 3.09267e-12 Force max component initial, final = 0.210155 2.58472e-12 Final line search alpha, max atom move = 1 2.58472e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7873 | 0.7873 | 0.7873 | 0.0 | 85.15 Neigh | 0.028769 | 0.028769 | 0.028769 | 0.0 | 3.11 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 2.82 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.10 Other | | 0.08132 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1316112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316112 -389.00415 -389.00415 33.150608 39.970809 -4.4383849 63.919399 -389.00415 0 1316200 -389.00418 -389.00418 -3.141734 -3.2356822 -5.3990806 -0.79043909 -389.00418 0 1316300 -389.00418 -389.00418 -0.47850049 0.25859972 -0.9091336 -0.78496761 -389.00418 0 1316400 -389.00418 -389.00418 -0.51022106 -0.58344617 -0.0043169633 -0.94290005 -389.00418 0 1316500 -389.00418 -389.00418 -0.0016409136 -0.0090831343 0.00070929885 0.0034510946 -389.00418 0 1316600 -389.00418 -389.00418 -0.00051936598 -0.00053788539 -0.00057499698 -0.00044521557 -389.00418 0 1316700 -389.00418 -389.00418 -2.2759077e-05 -6.4451475e-05 6.7187124e-05 -7.1012882e-05 -389.00418 0 1316800 -389.00418 -389.00418 6.8803651e-07 1.6898826e-06 4.7142905e-07 -9.720207e-08 -389.00418 0 1316900 -389.00418 -389.00418 -3.7246913e-09 -1.164226e-08 -5.7834667e-09 6.2516526e-09 -389.00418 0 1316933 -389.00418 -389.00418 2.252989e-09 2.0064361e-08 -1.6852828e-08 3.5474332e-09 -389.00418 0 Loop time of 0.894402 on 1 procs for 821 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004150494 -389.004177029 -389.004177029 Force two-norm initial, final = 0.0916864 3.3116e-11 Force max component initial, final = 0.0773801 2.42904e-11 Final line search alpha, max atom move = 1 2.42904e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77995 | 0.77995 | 0.77995 | 0.0 | 87.20 Neigh | 0.0089617 | 0.0089617 | 0.0089617 | 0.0 | 1.00 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 2.74 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.07995 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1316933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316933 -389.00882 -389.00882 -33.776119 -42.654391 -11.573287 -47.100678 -389.00882 0 1317000 -389.009 -389.009 0.019974754 -0.76406908 0.45812517 0.36586817 -389.009 0 1317100 -389.00901 -389.00901 -0.080004451 0.1837998 -0.83042599 0.40661283 -389.00901 0 1317200 -389.00901 -389.00901 -0.026517223 -0.021153289 0.014652543 -0.073050924 -389.00901 0 1317300 -389.00901 -389.00901 -7.9062283e-07 -9.6528857e-05 9.4694979e-05 -5.3798966e-07 -389.00901 0 1317400 -389.00901 -389.00901 1.2523867e-07 1.4986233e-07 9.0861222e-08 1.3499245e-07 -389.00901 0 1317500 -389.00901 -389.00901 1.0451756e-08 2.1824207e-08 3.5145314e-09 6.0165302e-09 -389.00901 0 1317507 -389.00901 -389.00901 1.1465825e-08 1.1557728e-08 1.405045e-08 8.7892956e-09 -389.00901 0 Loop time of 0.608374 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008819885 -389.009007389 -389.009007389 Force two-norm initial, final = 0.0853778 2.45128e-11 Force max component initial, final = 0.057023 1.70082e-11 Final line search alpha, max atom move = 1 1.70082e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52185 | 0.52185 | 0.52185 | 0.0 | 85.78 Neigh | 0.016382 | 0.016382 | 0.016382 | 0.0 | 2.69 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 2.81 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.10 Other | | 0.05231 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1317507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317507 -389.01673 -389.01673 -97.607588 -120.27828 -17.476215 -155.06827 -389.01673 0 1317600 -389.01763 -389.01763 -0.088710979 -1.2985004 0.91485665 0.1175108 -389.01763 0 1317700 -389.01764 -389.01764 -0.11178639 0.22238091 -0.059347698 -0.49839239 -389.01764 0 1317800 -389.01764 -389.01764 -0.047017545 0.41158484 -0.10925666 -0.44338082 -389.01764 0 1317900 -389.01764 -389.01764 -0.0057084451 -0.080906847 0.074553078 -0.010771566 -389.01764 0 1318000 -389.01764 -389.01764 -0.00865114 -0.02547617 0.0041593879 -0.0046366377 -389.01764 0 1318074 -389.01764 -389.01764 4.2528714e-06 -4.0686823e-05 -1.5031076e-05 6.8476513e-05 -389.01764 0 Loop time of 0.635319 on 1 procs for 567 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 = -389.016732992 -389.01764323 -389.01764323 Force two-norm initial, final = 0.247907 2.53586e-07 Force max component initial, final = 0.187716 8.28917e-08 Final line search alpha, max atom move = 1 8.28917e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5371 | 0.5371 | 0.5371 | 0.0 | 84.54 Neigh | 0.024607 | 0.024607 | 0.024607 | 0.0 | 3.87 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 2.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.05483 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1318074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318074 -389.03022 -389.03022 -154.70408 -185.72374 -23.359543 -255.02894 -389.03022 0 1318100 -389.03205 -389.03205 66.855369 87.405602 119.02322 -5.8627204 -389.03205 0 1318200 -389.03227 -389.03227 -6.3163183 4.3587659 3.4062947 -26.714015 -389.03227 0 1318300 -389.03228 -389.03228 -0.4109057 -0.094373343 -0.63195266 -0.50639111 -389.03228 0 1318400 -389.03228 -389.03228 -0.58969947 0.40611739 -1.0372489 -1.1379669 -389.03228 0 1318500 -389.03228 -389.03228 -0.0068521443 -0.018006267 -0.0051296798 0.0025795135 -389.03228 0 1318600 -389.03228 -389.03228 -0.0055598736 -0.0095717377 -0.0037408003 -0.0033670827 -389.03228 0 1318700 -389.03228 -389.03228 -0.00011135176 0.00034563532 -0.0012718492 0.00059215861 -389.03228 0 1318800 -389.03228 -389.03228 -5.2212371e-05 -5.4781607e-05 -5.5517681e-05 -4.6337826e-05 -389.03228 0 1318897 -389.03228 -389.03228 2.3006001e-09 -5.3213127e-09 7.3471894e-09 4.8759235e-09 -389.03228 0 Loop time of 0.914289 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 = -389.03022023 -389.032281835 -389.032281835 Force two-norm initial, final = 0.395464 2.97424e-11 Force max component initial, final = 0.308642 8.88699e-12 Final line search alpha, max atom move = 1 8.88699e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77165 | 0.77165 | 0.77165 | 0.0 | 84.40 Neigh | 0.036168 | 0.036168 | 0.036168 | 0.0 | 3.96 Comm | 0.026287 | 0.026287 | 0.026287 | 0.0 | 2.88 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.10 Other | | 0.07914 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1318897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318897 -389.0523 -389.0523 -202.54505 -233.74302 -30.296761 -343.59536 -389.0523 0 1318900 -389.05249 -389.05249 232.85517 276.12612 79.103785 343.33562 -389.05249 0 1319000 -389.05568 -389.05568 36.083429 34.034563 21.938228 52.277496 -389.05568 0 1319100 -389.0557 -389.0557 1.8172442 4.8219644 1.8861076 -1.2563394 -389.0557 0 1319200 -389.0557 -389.0557 2.7164923 2.9096569 6.2871671 -1.0473472 -389.0557 0 1319300 -389.0557 -389.0557 -0.34061242 -0.32881503 -0.71710387 0.024081645 -389.0557 0 1319400 -389.0557 -389.0557 -0.063789892 -0.055866114 -0.10506476 -0.030438804 -389.0557 0 1319500 -389.0557 -389.0557 -0.01258818 -0.010793568 -0.011211589 -0.015759383 -389.0557 0 1319574 -389.0557 -389.0557 -0.010193297 -0.018449842 -0.00035948721 -0.011770561 -389.0557 0 Loop time of 0.781587 on 1 procs for 677 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 = -389.052300787 -389.055703693 -389.055703693 Force two-norm initial, final = 0.519832 4.1291e-05 Force max component initial, final = 0.415663 2.23125e-05 Final line search alpha, max atom move = 1 2.23125e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65186 | 0.65186 | 0.65186 | 0.0 | 83.40 Neigh | 0.039124 | 0.039124 | 0.039124 | 0.0 | 5.01 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 2.92 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.06692 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1319574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319574 -389.08561 -389.08561 -237.81475 -259.41211 -38.55403 -415.47811 -389.08561 0 1319600 -389.08935 -389.08935 -5.6782862 -69.260117 -30.097862 82.32312 -389.08935 0 1319700 -389.09015 -389.09015 0.22764553 -6.3035491 0.74477506 6.2417106 -389.09015 0 1319800 -389.09017 -389.09017 0.47157559 0.26155723 1.3318164 -0.17864686 -389.09017 0 1319900 -389.09018 -389.09018 0.3508366 0.58410735 -0.062267317 0.53066977 -389.09018 0 1320000 -389.09018 -389.09018 0.12416064 -0.0034117099 0.29394437 0.081949261 -389.09018 0 1320100 -389.09018 -389.09018 0.08054663 0.1648121 0.035094642 0.041733146 -389.09018 0 1320200 -389.09018 -389.09018 0.019352322 -0.0070453863 0.036952411 0.028149942 -389.09018 0 1320300 -389.09018 -389.09018 0.00043684659 -0.0074475334 -0.00091947413 0.0096775473 -389.09018 0 1320400 -389.09018 -389.09018 4.3470688e-06 3.5603265e-06 8.9295285e-07 8.5879272e-06 -389.09018 0 1320500 -389.09018 -389.09018 -2.0438037e-08 1.4077275e-08 -4.6609535e-08 -2.8781853e-08 -389.09018 0 1320508 -389.09018 -389.09018 -5.2745063e-09 -1.9648795e-09 -7.2042594e-09 -6.65438e-09 -389.09018 0 Loop time of 1.06675 on 1 procs for 934 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08561116 -389.090176928 -389.090176928 Force two-norm initial, final = 0.61255 1.39365e-11 Force max component initial, final = 0.502368 8.70412e-12 Final line search alpha, max atom move = 1 8.70412e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89404 | 0.89404 | 0.89404 | 0.0 | 83.81 Neigh | 0.049702 | 0.049702 | 0.049702 | 0.0 | 4.66 Comm | 0.030599 | 0.030599 | 0.030599 | 0.0 | 2.87 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.09 Other | | 0.09115 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 98 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 : 1320508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320508 -389.13104 -389.13104 -256.54255 -259.50462 -46.883501 -463.23954 -389.13104 0 1320600 -389.13609 -389.13609 -4.5680719 -0.06058071 16.359547 -30.003182 -389.13609 0 1320700 -389.13618 -389.13618 -2.1141695 -4.5734779 -0.97501659 -0.7940139 -389.13618 0 1320800 -389.13619 -389.13619 -1.541431 -3.0883397 -1.9416186 0.40566522 -389.13619 0 1320900 -389.13619 -389.13619 0.56916166 1.3373266 0.32999135 0.040167055 -389.13619 0 1321000 -389.13619 -389.13619 0.10949452 0.30887697 0.3134048 -0.29379823 -389.13619 0 1321100 -389.13619 -389.13619 0.2082208 0.18539142 0.26004498 0.179226 -389.13619 0 1321200 -389.13619 -389.13619 0.030334994 0.040044635 -0.070107717 0.12106806 -389.13619 0 1321300 -389.13619 -389.13619 0.00028620477 0.0072857462 -0.0032983104 -0.0031288215 -389.13619 0 1321400 -389.13619 -389.13619 6.380066e-06 1.5427552e-05 -2.8446166e-05 3.2158812e-05 -389.13619 0 1321500 -389.13619 -389.13619 -8.7804688e-07 1.9326883e-06 4.806206e-06 -9.373035e-06 -389.13619 0 1321600 -389.13619 -389.13619 -1.2096171e-06 -4.4552304e-06 2.4007613e-06 -1.5743822e-06 -389.13619 0 1321665 -389.13619 -389.13619 4.1925072e-09 -1.2999804e-08 7.0073072e-09 1.8570018e-08 -389.13619 0 Loop time of 1.30694 on 1 procs for 1157 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131041325 -389.136190777 -389.136190777 Force two-norm initial, final = 0.664367 2.96611e-11 Force max component initial, final = 0.559792 2.24413e-11 Final line search alpha, max atom move = 1 2.24413e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 83.87 Neigh | 0.06012 | 0.06012 | 0.06012 | 0.0 | 4.60 Comm | 0.037561 | 0.037561 | 0.037561 | 0.0 | 2.87 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.09 Other | | 0.1117 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1321665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321665 -389.1866 -389.1866 -255.55173 -235.25218 -52.180065 -479.22295 -389.1866 0 1321700 -389.19104 -389.19104 7.2079781 13.31154 -1.405292 9.717686 -389.19104 0 1321800 -389.19152 -389.19152 -24.528206 -21.473216 -28.452786 -23.658616 -389.19152 0 1321900 -389.19154 -389.19154 -0.38496908 -0.20845709 -2.3447794 1.3983292 -389.19154 0 1322000 -389.19154 -389.19154 1.7485055 0.87586344 2.1156394 2.2540136 -389.19154 0 1322100 -389.19154 -389.19154 0.002964891 0.012400054 -0.013354849 0.0098494678 -389.19154 0 1322200 -389.19154 -389.19154 0.0052381708 0.0069597307 0.0035507693 0.0052040126 -389.19154 0 1322300 -389.19154 -389.19154 -9.837915e-07 8.7747901e-06 -1.3936841e-05 2.2106769e-06 -389.19154 0 1322400 -389.19154 -389.19154 2.7645754e-07 2.9166676e-07 2.6756419e-07 2.7014169e-07 -389.19154 0 1322500 -389.19154 -389.19154 5.0029823e-09 5.2784926e-09 7.9026481e-09 1.8278062e-09 -389.19154 0 1322533 -389.19154 -389.19154 -3.9899004e-09 -3.6913892e-09 -2.0390752e-09 -6.2392367e-09 -389.19154 0 Loop time of 1.00537 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186598671 -389.191541777 -389.191541777 Force two-norm initial, final = 0.66839 1.00315e-11 Force max component initial, final = 0.57876 7.53569e-12 Final line search alpha, max atom move = 1 7.53569e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84054 | 0.84054 | 0.84054 | 0.0 | 83.60 Neigh | 0.048044 | 0.048044 | 0.048044 | 0.0 | 4.78 Comm | 0.029092 | 0.029092 | 0.029092 | 0.0 | 2.89 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.10 Other | | 0.08654 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1322533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322533 -389.24733 -389.24733 -237.14498 -194.79716 -53.09515 -463.54263 -389.24733 0 1322600 -389.25131 -389.25131 5.3736945 9.3223785 4.029701 2.769004 -389.25131 0 1322700 -389.25144 -389.25144 0.26580505 0.42531476 0.11427168 0.25782871 -389.25144 0 1322800 -389.25144 -389.25144 1.0305494 1.5371854 0.57530811 0.9791546 -389.25144 0 1322900 -389.25144 -389.25144 -0.76440895 -0.085812451 -1.9879969 -0.21941746 -389.25144 0 1323000 -389.25144 -389.25144 0.02203213 0.033341182 0.018189316 0.014565891 -389.25144 0 1323100 -389.25144 -389.25144 0.00015916718 0.003473778 -0.00086323961 -0.0021330368 -389.25144 0 1323200 -389.25144 -389.25144 -1.4156408e-06 8.5076373e-05 -2.2827293e-05 -6.6496002e-05 -389.25144 0 1323300 -389.25144 -389.25144 8.9221171e-09 7.0778594e-08 4.1402033e-08 -8.5414275e-08 -389.25144 0 1323384 -389.25144 -389.25144 -2.2852538e-08 -1.5800787e-08 -3.3826942e-08 -1.8929886e-08 -389.25144 0 Loop time of 0.956247 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247334377 -389.251439419 -389.251439419 Force two-norm initial, final = 0.629502 5.05593e-11 Force max component initial, final = 0.559506 4.08046e-11 Final line search alpha, max atom move = 1 4.08046e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81153 | 0.81153 | 0.81153 | 0.0 | 84.87 Neigh | 0.033874 | 0.033874 | 0.033874 | 0.0 | 3.54 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 2.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.08286 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1323384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323384 -389.30653 -389.30653 -206.3667 -149.20212 -49.174571 -420.72342 -389.30653 0 1323400 -389.30873 -389.30873 28.293063 41.523542 43.870428 -0.51478209 -389.30873 0 1323500 -389.30949 -389.30949 -1.3413388 -3.54965 6.5937447 -7.0681112 -389.30949 0 1323600 -389.3095 -389.3095 1.0178856 0.36014703 1.2959203 1.3975896 -389.3095 0 1323700 -389.3095 -389.3095 0.54583484 0.032745697 -0.73953922 2.344298 -389.3095 0 1323800 -389.3095 -389.3095 0.004115521 0.002535807 0.015742673 -0.0059319172 -389.3095 0 1323900 -389.3095 -389.3095 0.00098227277 0.00065713759 0.0042313182 -0.0019416375 -389.3095 0 1324000 -389.3095 -389.3095 0.0018223364 0.00013448426 0.0015300292 0.0038024957 -389.3095 0 1324100 -389.3095 -389.3095 5.1683737e-07 -2.7322374e-06 -3.9438237e-06 8.2265732e-06 -389.3095 0 1324200 -389.3095 -389.3095 -2.9846426e-08 -2.9114578e-08 -2.8049981e-08 -3.2374721e-08 -389.3095 0 1324209 -389.3095 -389.3095 -3.8860569e-08 -4.1435451e-08 -4.7414146e-08 -2.7732109e-08 -389.3095 0 Loop time of 0.926672 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306530966 -389.309497472 -389.309497472 Force two-norm initial, final = 0.557982 8.57749e-11 Force max component initial, final = 0.507573 5.71735e-11 Final line search alpha, max atom move = 1 5.71735e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78261 | 0.78261 | 0.78261 | 0.0 | 84.45 Neigh | 0.037976 | 0.037976 | 0.037976 | 0.0 | 4.10 Comm | 0.026437 | 0.026437 | 0.026437 | 0.0 | 2.85 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.09 Other | | 0.07857 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1324209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324209 -389.35723 -389.35723 -167.4012 -105.23435 -40.339904 -356.62936 -389.35723 0 1324300 -389.35902 -389.35902 3.5090488 5.643897 1.2249071 3.6583424 -389.35902 0 1324400 -389.35906 -389.35906 0.0071119399 0.41525087 1.0122347 -1.4061498 -389.35906 0 1324500 -389.35906 -389.35906 0.042270111 0.12762025 -0.056222353 0.05541244 -389.35906 0 1324600 -389.35906 -389.35906 0.0012757139 0.028789919 0.029664417 -0.054627193 -389.35906 0 1324661 -389.35906 -389.35906 0.0056980342 0.010962411 0.014194507 -0.0080628157 -389.35906 0 Loop time of 0.532657 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357232074 -389.359061996 -389.359061996 Force two-norm initial, final = 0.462873 2.42324e-05 Force max component initial, final = 0.430075 1.71113e-05 Final line search alpha, max atom move = 1 1.71113e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43705 | 0.43705 | 0.43705 | 0.0 | 82.05 Neigh | 0.034086 | 0.034086 | 0.034086 | 0.0 | 6.40 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 2.96 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.10 Other | | 0.04518 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1324661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324661 -389.39354 -389.39354 -124.90331 -69.135766 -27.673476 -277.90069 -389.39354 0 1324700 -389.39437 -389.39437 4.8073346 0.50401666 5.0521185 8.8658686 -389.39437 0 1324800 -389.39445 -389.39445 -0.25784668 2.879405 -2.6478763 -1.0050688 -389.39445 0 1324900 -389.39445 -389.39445 -0.16593171 -0.058896487 -0.34403493 -0.094863721 -389.39445 0 1325000 -389.39445 -389.39445 -0.037419851 0.04522727 -0.016941486 -0.14054534 -389.39445 0 1325100 -389.39445 -389.39445 0.022297686 0.032907493 0.0090074069 0.024978159 -389.39445 0 1325200 -389.39445 -389.39445 -0.0033191202 0.0045017626 -0.012693447 -0.0017656763 -389.39445 0 1325300 -389.39445 -389.39445 0.0090361417 0.019190963 0.017780075 -0.0098626137 -389.39445 0 1325400 -389.39445 -389.39445 0.0016554444 0.0013311992 0.001791268 0.0018438659 -389.39445 0 1325500 -389.39445 -389.39445 5.3179932e-08 9.6566798e-07 -2.2139559e-06 1.4078277e-06 -389.39445 0 1325600 -389.39445 -389.39445 -9.3974731e-09 -1.5043301e-08 -7.9563464e-09 -5.1927716e-09 -389.39445 0 1325700 -389.39445 -389.39445 -1.9652034e-09 -5.3492245e-09 -1.0665759e-08 1.0119373e-08 -389.39445 0 1325712 -389.39445 -389.39445 9.881149e-09 1.0109344e-08 7.7168586e-09 1.1817244e-08 -389.39445 0 Loop time of 1.14143 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393540661 -389.394446085 -389.394446085 Force two-norm initial, final = 0.353702 2.13553e-11 Force max component initial, final = 0.335029 1.42483e-11 Final line search alpha, max atom move = 1 1.42483e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97867 | 0.97867 | 0.97867 | 0.0 | 85.74 Neigh | 0.030936 | 0.030936 | 0.030936 | 0.0 | 2.71 Comm | 0.032033 | 0.032033 | 0.032033 | 0.0 | 2.81 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.10 Other | | 0.09841 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1325712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325712 -389.41144 -389.41144 -81.255171 -43.002816 -13.169137 -187.59356 -389.41144 0 1325800 -389.41173 -389.41173 3.3936372 1.8385642 7.4149374 0.92741006 -389.41173 0 1325900 -389.41173 -389.41173 -0.47098529 -0.69724444 -0.065772757 -0.64993866 -389.41173 0 1326000 -389.41173 -389.41173 -0.49699999 -0.56443419 -0.49076195 -0.43580384 -389.41173 0 1326100 -389.41173 -389.41173 -0.091352198 -0.049805802 -0.026462786 -0.197788 -389.41173 0 1326200 -389.41173 -389.41173 -0.012153323 -0.013680728 0.034529915 -0.057309157 -389.41173 0 1326300 -389.41173 -389.41173 -0.0077128827 -0.010263994 -0.0043450835 -0.0085295703 -389.41173 0 1326400 -389.41173 -389.41173 -3.1399311e-05 -1.8296983e-05 -9.1409957e-05 1.5509007e-05 -389.41173 0 1326500 -389.41173 -389.41173 1.1105576e-08 -3.7477333e-07 -4.6786043e-07 8.7595048e-07 -389.41173 0 1326579 -389.41173 -389.41173 1.6269262e-08 1.6327851e-08 1.5896034e-08 1.65839e-08 -389.41173 0 Loop time of 0.971495 on 1 procs for 867 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 = -389.411435491 -389.411729712 -389.411729712 Force two-norm initial, final = 0.234817 3.73577e-11 Force max component initial, final = 0.226108 1.99905e-11 Final line search alpha, max atom move = 1 1.99905e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82861 | 0.82861 | 0.82861 | 0.0 | 85.29 Neigh | 0.029039 | 0.029039 | 0.029039 | 0.0 | 2.99 Comm | 0.027685 | 0.027685 | 0.027685 | 0.0 | 2.85 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.10 Other | | 0.08503 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 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 : 1326579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326579 -389.40898 -389.40898 -34.706129 -18.860232 1.6857602 -86.943915 -389.40898 0 1326600 -389.40901 -389.40901 -8.6357663 -0.9840792 2.672468 -27.595688 -389.40901 0 1326700 -389.40902 -389.40902 0.50687272 -0.77435207 1.6910497 0.60392049 -389.40902 0 1326800 -389.40902 -389.40902 0.83153945 0.80998557 1.2463502 0.43828254 -389.40902 0 1326900 -389.40902 -389.40902 0.18701889 0.39309589 0.0029457154 0.16501506 -389.40902 0 1327000 -389.40902 -389.40902 -0.0082466594 -0.00020897133 -0.026713733 0.0021827264 -389.40902 0 1327100 -389.40902 -389.40902 -0.0034939815 -0.0029319442 0.001734909 -0.0092849093 -389.40902 0 1327200 -389.40902 -389.40902 -8.8165566e-06 0.0022330458 -0.0014735896 -0.00078590584 -389.40902 0 1327300 -389.40902 -389.40902 -2.1636189e-07 3.7547659e-05 -3.1673395e-05 -6.5233491e-06 -389.40902 0 1327325 -389.40902 -389.40902 -1.8142061e-07 8.5366453e-08 -4.3820548e-07 -1.9142281e-07 -389.40902 0 Loop time of 0.827084 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 = -389.408980483 -389.409024553 -389.409024553 Force two-norm initial, final = 0.108406 2.20395e-09 Force max component initial, final = 0.10478 5.28052e-10 Final line search alpha, max atom move = 1 5.28052e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71603 | 0.71603 | 0.71603 | 0.0 | 86.57 Neigh | 0.01426 | 0.01426 | 0.01426 | 0.0 | 1.72 Comm | 0.022933 | 0.022933 | 0.022933 | 0.0 | 2.77 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.07288 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1327325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327325 -389.38647 -389.38647 14.166944 9.3167935 15.477685 17.706353 -389.38647 0 1327400 -389.38665 -389.38665 0.4211122 -0.8810546 0.67733444 1.4670568 -389.38665 0 1327500 -389.38665 -389.38665 0.011054024 0.060097851 0.098494888 -0.12543067 -389.38665 0 1327600 -389.38665 -389.38665 0.00014532511 -2.4843696e-05 8.9158156e-05 0.00037166087 -389.38665 0 1327700 -389.38665 -389.38665 6.6864319e-05 1.8439809e-05 0.00010255951 7.9593641e-05 -389.38665 0 1327800 -389.38665 -389.38665 1.3260492e-09 4.8094708e-08 -3.0782434e-08 -1.3334126e-08 -389.38665 0 1327838 -389.38665 -389.38665 1.4787039e-08 8.8386105e-08 -5.2715656e-08 8.6906688e-09 -389.38665 0 Loop time of 0.552166 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386471738 -389.386647551 -389.386647551 Force two-norm initial, final = 0.0573786 1.25079e-10 Force max component initial, final = 0.0213376 1.06518e-10 Final line search alpha, max atom move = 1 1.06518e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48002 | 0.48002 | 0.48002 | 0.0 | 86.93 Neigh | 0.0075531 | 0.0075531 | 0.0075531 | 0.0 | 1.37 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 2.74 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.04883 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1327838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327838 -389.3466 -389.3466 62.116182 40.32707 26.65899 119.36249 -389.3466 0 1327900 -389.34725 -389.34725 -1.5359677 -0.74523499 -0.81135704 -3.0513111 -389.34725 0 1328000 -389.34726 -389.34726 1.4738293 1.1147393 1.9338621 1.3728866 -389.34726 0 1328100 -389.34726 -389.34726 0.24932479 0.054313665 1.0557975 -0.36213684 -389.34726 0 1328200 -389.34726 -389.34726 0.72222338 0.65579171 0.83315437 0.67772406 -389.34726 0 1328300 -389.34726 -389.34726 -0.029442992 -0.032553142 -0.031175372 -0.024600463 -389.34726 0 1328400 -389.34726 -389.34726 -1.9632271e-05 -4.3021629e-05 2.3810825e-05 -3.9686011e-05 -389.34726 0 1328500 -389.34726 -389.34726 -2.887718e-06 -3.690915e-06 -8.4892657e-06 3.5170267e-06 -389.34726 0 1328600 -389.34726 -389.34726 -1.2662667e-07 -6.0240888e-08 -2.2299747e-07 -9.6641654e-08 -389.34726 0 1328612 -389.34726 -389.34726 -1.9746354e-09 -8.6489413e-09 -6.2324647e-09 8.9574997e-09 -389.34726 0 Loop time of 0.870332 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346602788 -389.347257995 -389.347257995 Force two-norm initial, final = 0.175668 4.6885e-11 Force max component initial, final = 0.143847 1.07945e-11 Final line search alpha, max atom move = 1 1.07945e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74133 | 0.74133 | 0.74133 | 0.0 | 85.18 Neigh | 0.027991 | 0.027991 | 0.027991 | 0.0 | 3.22 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 2.82 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.10 Other | | 0.07539 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1328612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328612 -389.29413 -389.29413 109.24257 77.790137 34.989169 214.94841 -389.29413 0 1328700 -389.29554 -389.29554 3.1617705 3.9728412 2.7211391 2.7913314 -389.29554 0 1328800 -389.29554 -389.29554 -0.5729569 -0.32684127 -0.58631109 -0.80571833 -389.29554 0 1328900 -389.29554 -389.29554 -0.003041169 -0.015568512 -0.014081075 0.02052608 -389.29554 0 1329000 -389.29554 -389.29554 -0.013095337 -0.01276985 -0.013718216 -0.012797944 -389.29554 0 1329023 -389.29554 -389.29554 0.00040290025 -0.002228574 -0.00033612423 0.0037733989 -389.29554 0 Loop time of 0.465826 on 1 procs for 411 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 = -389.294134197 -389.295543897 -389.295543897 Force two-norm initial, final = 0.300081 8.72367e-06 Force max component initial, final = 0.259072 4.54769e-06 Final line search alpha, max atom move = 1 4.54769e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39043 | 0.39043 | 0.39043 | 0.0 | 83.82 Neigh | 0.02145 | 0.02145 | 0.02145 | 0.0 | 4.60 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.93 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.10 Other | | 0.03975 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329023 -389.2352 -389.2352 154.17623 121.91074 40.114418 300.50352 -389.2352 0 1329100 -389.23746 -389.23746 1.668356 3.0322761 0.29179882 1.6809932 -389.23746 0 1329200 -389.23753 -389.23753 -0.41710908 -0.53521104 0.10315313 -0.81926932 -389.23753 0 1329300 -389.23753 -389.23753 -0.075462811 0.28400147 -0.77078692 0.26039702 -389.23753 0 1329400 -389.23753 -389.23753 -0.019311103 0.061024882 0.07730479 -0.19626298 -389.23753 0 1329500 -389.23753 -389.23753 -0.0064186226 -0.014812236 -0.024340678 0.019897047 -389.23753 0 1329600 -389.23753 -389.23753 0.00093381561 0.0024977779 0.0010076575 -0.00070398856 -389.23753 0 1329700 -389.23753 -389.23753 4.1549196e-05 -0.00030484962 -0.00026118944 0.00069068665 -389.23753 0 1329800 -389.23753 -389.23753 -1.4572772e-06 -1.4937304e-06 -1.539692e-06 -1.3384093e-06 -389.23753 0 1329900 -389.23753 -389.23753 6.3931171e-08 5.1704839e-08 7.0312198e-08 6.9776476e-08 -389.23753 0 1329959 -389.23753 -389.23753 8.8015772e-09 7.5201871e-09 1.3197865e-08 5.6866797e-09 -389.23753 0 Loop time of 0.996538 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235200915 -389.237529352 -389.237529352 Force two-norm initial, final = 0.415798 2.07884e-11 Force max component initial, final = 0.362271 1.59174e-11 Final line search alpha, max atom move = 1 1.59174e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86571 | 0.86571 | 0.86571 | 0.0 | 86.87 Neigh | 0.014658 | 0.014658 | 0.014658 | 0.0 | 1.47 Comm | 0.027358 | 0.027358 | 0.027358 | 0.0 | 2.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.10 Other | | 0.08765 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1329959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329959 -389.17649 -389.17649 191.9245 166.03365 41.268851 368.47099 -389.17649 0 1330000 -389.17946 -389.17946 -86.522995 -71.541044 -115.73119 -72.296755 -389.17946 0 1330100 -389.17971 -389.17971 -1.5068065 -1.6407683 -1.5298979 -1.3497532 -389.17971 0 1330200 -389.17971 -389.17971 0.30669002 0.47343001 0.34042148 0.10621857 -389.17971 0 1330300 -389.17971 -389.17971 0.044334537 0.022291767 0.063880694 0.04683115 -389.17971 0 1330400 -389.17971 -389.17971 0.0016670956 0.015839714 0.024266573 -0.035105001 -389.17971 0 1330500 -389.17971 -389.17971 0.039139437 0.091430651 0.039725606 -0.013737946 -389.17971 0 1330600 -389.17971 -389.17971 0.014653824 0.014536433 0.044748607 -0.01532357 -389.17971 0 1330700 -389.17971 -389.17971 5.9969952e-06 -0.0057603526 0.0025105833 0.0032677603 -389.17971 0 1330800 -389.17971 -389.17971 -0.00010362736 -8.1249619e-05 -0.00011755656 -0.00011207591 -389.17971 0 1330900 -389.17971 -389.17971 3.4635527e-06 3.3821593e-06 5.9716067e-06 1.0368921e-06 -389.17971 0 1331000 -389.17971 -389.17971 1.724068e-09 3.6699384e-09 5.8359583e-09 -4.3336926e-09 -389.17971 0 1331039 -389.17971 -389.17971 3.3555925e-09 -2.4806074e-10 8.756215e-09 1.5586232e-09 -389.17971 0 Loop time of 1.17277 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.176489819 -389.179710033 -389.179710033 Force two-norm initial, final = 0.51117 1.1604e-11 Force max component initial, final = 0.444354 1.05657e-11 Final line search alpha, max atom move = 1 1.05657e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99689 | 0.99689 | 0.99689 | 0.0 | 85.00 Neigh | 0.039871 | 0.039871 | 0.039871 | 0.0 | 3.40 Comm | 0.033221 | 0.033221 | 0.033221 | 0.0 | 2.83 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.10 Other | | 0.1014 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1331039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331039 -389.12416 -389.12416 217.61527 202.89067 38.60791 411.34724 -389.12416 0 1331100 -389.1278 -389.1278 26.139188 10.579067 31.711978 36.12652 -389.1278 0 1331200 -389.12799 -389.12799 0.70320824 0.72857469 0.74231629 0.63873373 -389.12799 0 1331300 -389.12799 -389.12799 -0.30539848 -0.17250105 -0.87660523 0.13291084 -389.12799 0 1331400 -389.12799 -389.12799 -0.011277675 0.19254844 0.01221303 -0.23859449 -389.12799 0 1331500 -389.12799 -389.12799 0.0007654002 0.029349244 -0.0072680228 -0.019785021 -389.12799 0 1331600 -389.12799 -389.12799 -0.00041744306 -0.00027516516 7.7168106e-05 -0.0010543321 -389.12799 0 1331700 -389.12799 -389.12799 7.9798504e-07 2.4726493e-06 1.8471206e-06 -1.9258148e-06 -389.12799 0 1331800 -389.12799 -389.12799 1.381898e-08 1.3538851e-08 -2.482348e-08 5.2741569e-08 -389.12799 0 1331861 -389.12799 -389.12799 -1.1357084e-10 -1.3422064e-11 -1.8640294e-09 1.5367389e-09 -389.12799 0 Loop time of 0.94229 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124163245 -389.127988475 -389.127988475 Force two-norm initial, final = 0.574692 4.51763e-12 Force max component initial, final = 0.496273 2.25051e-12 Final line search alpha, max atom move = 1 2.25051e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77719 | 0.77719 | 0.77719 | 0.0 | 82.48 Neigh | 0.057054 | 0.057054 | 0.057054 | 0.0 | 6.05 Comm | 0.027674 | 0.027674 | 0.027674 | 0.0 | 2.94 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.07927 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1331861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331861 -389.08268 -389.08268 226.85653 224.85696 33.106877 422.60577 -389.08268 0 1331900 -389.08612 -389.08612 -65.555409 7.6523353 -105.21026 -99.108299 -389.08612 0 1332000 -389.08653 -389.08653 -8.474578 -10.39232 -12.22741 -2.8040037 -389.08653 0 1332100 -389.08654 -389.08654 -2.0913352 -3.7592509 -0.48755958 -2.027195 -389.08654 0 1332200 -389.08655 -389.08655 -2.3648236 -2.3910204 -0.82118972 -3.8822607 -389.08655 0 1332300 -389.08656 -389.08656 -0.004835334 -0.090639087 0.092314258 -0.016181173 -389.08656 0 1332400 -389.08656 -389.08656 -0.0033106005 0.041934306 -0.040313193 -0.011552915 -389.08656 0 1332500 -389.08656 -389.08656 -0.00034947034 -0.00024107531 -0.00042959636 -0.00037773935 -389.08656 0 1332600 -389.08656 -389.08656 2.3748621e-08 5.4916017e-07 2.8946468e-07 -7.6737899e-07 -389.08656 0 1332700 -389.08656 -389.08656 1.0076125e-07 4.7290481e-08 1.351737e-07 1.1981956e-07 -389.08656 0 1332766 -389.08656 -389.08656 3.0721012e-09 2.8488704e-09 3.3008843e-09 3.0665488e-09 -389.08656 0 Loop time of 1.06683 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082679085 -389.086559899 -389.086559899 Force two-norm initial, final = 0.595611 7.712e-12 Force max component initial, final = 0.510117 3.98764e-12 Final line search alpha, max atom move = 1 3.98764e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88784 | 0.88784 | 0.88784 | 0.0 | 83.22 Neigh | 0.054301 | 0.054301 | 0.054301 | 0.0 | 5.09 Comm | 0.031188 | 0.031188 | 0.031188 | 0.0 | 2.92 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.10 Other | | 0.09226 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1332766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332766 -389.05388 -389.05388 216.49645 225.01593 26.156951 398.31648 -389.05388 0 1332800 -389.05673 -389.05673 -47.143462 -53.881706 -53.640308 -33.908373 -389.05673 0 1332900 -389.05715 -389.05715 -3.1641766 1.0816272 -10.528465 -0.045692439 -389.05715 0 1333000 -389.05715 -389.05715 -0.36572657 0.54573964 -0.37609208 -1.2668273 -389.05715 0 1333100 -389.05715 -389.05715 -0.56775642 -0.59407854 -0.70042946 -0.40876127 -389.05715 0 1333200 -389.05715 -389.05715 -0.04985155 0.15793878 -0.22809112 -0.079402305 -389.05715 0 1333300 -389.05715 -389.05715 -0.13303082 -0.11797647 -0.14344437 -0.13767163 -389.05715 0 1333368 -389.05715 -389.05715 -0.041416187 -0.071013656 -0.03116863 -0.022066275 -389.05715 0 Loop time of 0.706019 on 1 procs for 602 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 = -389.053880388 -389.057151116 -389.057151116 Force two-norm initial, final = 0.566096 0.000100079 Force max component initial, final = 0.481065 8.5797e-05 Final line search alpha, max atom move = 1 8.5797e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57469 | 0.57469 | 0.57469 | 0.0 | 81.40 Neigh | 0.050692 | 0.050692 | 0.050692 | 0.0 | 7.18 Comm | 0.021332 | 0.021332 | 0.021332 | 0.0 | 3.02 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.05846 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1333368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333368 -389.0369 -389.0369 185.59301 198.98134 18.859745 338.93794 -389.0369 0 1333400 -389.03874 -389.03874 45.90804 40.874802 46.73186 50.117457 -389.03874 0 1333500 -389.03906 -389.03906 2.9127301 4.8618038 1.7098809 2.1665055 -389.03906 0 1333600 -389.03906 -389.03906 1.5503477 1.9959032 1.2309264 1.4242134 -389.03906 0 1333700 -389.03907 -389.03907 1.4564437 1.6201165 1.9294623 0.81975217 -389.03907 0 1333800 -389.03907 -389.03907 -0.059258978 -0.061937949 -0.057324205 -0.05851478 -389.03907 0 1333900 -389.03907 -389.03907 -0.0016292255 -0.010535742 0.0081639935 -0.0025159283 -389.03907 0 1334000 -389.03907 -389.03907 -0.0001441061 -0.00073979286 0.00082841726 -0.00052094269 -389.03907 0 1334100 -389.03907 -389.03907 1.2807164e-05 3.3705941e-05 1.1500282e-05 -6.7847299e-06 -389.03907 0 1334200 -389.03907 -389.03907 -6.4918088e-08 -6.6163866e-08 -1.5868601e-07 3.0095616e-08 -389.03907 0 1334243 -389.03907 -389.03907 7.5762609e-10 5.0481124e-09 1.4975489e-09 -4.272783e-09 -389.03907 0 Loop time of 0.981384 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036895606 -389.039068411 -389.039068411 Force two-norm initial, final = 0.484132 1.08714e-11 Force max component initial, final = 0.409572 6.10189e-12 Final line search alpha, max atom move = 1 6.10189e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81993 | 0.81993 | 0.81993 | 0.0 | 83.55 Neigh | 0.048268 | 0.048268 | 0.048268 | 0.0 | 4.92 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 2.96 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.083 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 96 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 : 1334243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334243 -389.02914 -389.02914 137.80231 148.54097 12.173908 252.69205 -389.02914 0 1334300 -389.03012 -389.03012 -8.232396 -7.6970669 -9.2089376 -7.7911836 -389.03012 0 1334400 -389.03017 -389.03017 -0.48658896 -0.34106341 -0.80253147 -0.31617199 -389.03017 0 1334500 -389.03017 -389.03017 -0.56388481 -0.34528047 -0.47592541 -0.87044856 -389.03017 0 1334600 -389.03017 -389.03017 -0.14727091 -0.16044138 0.43056665 -0.71193801 -389.03017 0 1334700 -389.03017 -389.03017 -0.21223232 -0.19076195 -0.20638954 -0.23954546 -389.03017 0 1334800 -389.03017 -389.03017 -3.2192642e-05 -8.5211624e-05 -0.00020816238 0.00019679608 -389.03017 0 1334887 -389.03017 -389.03017 1.6443573e-05 0.00024297798 -0.00012155414 -7.2093129e-05 -389.03017 0 Loop time of 0.682619 on 1 procs for 644 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 = -389.029136933 -389.030170636 -389.030170636 Force two-norm initial, final = 0.359396 3.46097e-07 Force max component initial, final = 0.305492 2.93808e-07 Final line search alpha, max atom move = 1 2.93808e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58312 | 0.58312 | 0.58312 | 0.0 | 85.42 Neigh | 0.021926 | 0.021926 | 0.021926 | 0.0 | 3.21 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 2.79 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.05773 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1334887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334887 -389.02802 -389.02802 80.379356 81.269573 6.4925874 153.37591 -389.02802 0 1334900 -389.02818 -389.02818 3.607845 -0.8739696 17.472505 -5.7750009 -389.02818 0 1335000 -389.02828 -389.02828 4.246999 6.5116521 2.1297018 4.0996431 -389.02828 0 1335100 -389.02828 -389.02828 -0.12671768 0.25491655 -0.11027605 -0.52479355 -389.02828 0 1335200 -389.02828 -389.02828 -0.053655475 -0.063718853 0.13364482 -0.23089239 -389.02828 0 1335258 -389.02828 -389.02828 0.073860445 0.077991834 0.079971488 0.063618012 -389.02828 0 Loop time of 0.463895 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028019466 -389.028278745 -389.028278745 Force two-norm initial, final = 0.211444 0.000179299 Force max component initial, final = 0.185485 9.67388e-05 Final line search alpha, max atom move = 1 9.67388e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38073 | 0.38073 | 0.38073 | 0.0 | 82.07 Neigh | 0.028893 | 0.028893 | 0.028893 | 0.0 | 6.23 Comm | 0.013711 | 0.013711 | 0.013711 | 0.0 | 2.96 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.03999 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1335258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335258 -389.03206 -389.03206 18.420186 5.0736568 1.7057009 48.4812 -389.03206 0 1335300 -389.03209 -389.03209 -0.34208802 -0.067105512 -0.33932601 -0.61983255 -389.03209 0 1335400 -389.03209 -389.03209 0.061017898 -0.085663451 0.07905078 0.18966636 -389.03209 0 1335500 -389.03209 -389.03209 0.0072250646 -0.015494057 -0.029106648 0.066275899 -389.03209 0 1335600 -389.03209 -389.03209 0.010383332 -0.0005540312 -0.072026405 0.10373043 -389.03209 0 1335670 -389.03209 -389.03209 7.6314581e-05 0.0014032578 0.0048567881 -0.0060311022 -389.03209 0 Loop time of 0.442601 on 1 procs for 412 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 = -389.032060939 -389.0320859 -389.0320859 Force two-norm initial, final = 0.0613804 1.06945e-05 Force max component initial, final = 0.0586407 7.29475e-06 Final line search alpha, max atom move = 1 7.29475e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38562 | 0.38562 | 0.38562 | 0.0 | 87.13 Neigh | 0.0047865 | 0.0047865 | 0.0047865 | 0.0 | 1.08 Comm | 0.012581 | 0.012581 | 0.012581 | 0.0 | 2.84 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.10 Other | | 0.03907 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335670 -389.04113 -389.04113 -42.591397 -70.020926 -1.4264811 -56.326784 -389.04113 0 1335700 -389.04143 -389.04143 -5.9692051 -8.3078618 3.264516 -12.86427 -389.04143 0 1335800 -389.04145 -389.04145 -4.2422823 -5.7975693 -4.9052362 -2.0240414 -389.04145 0 1335900 -389.04146 -389.04146 -2.7369418 -3.9518686 -2.0577814 -2.2011755 -389.04146 0 1336000 -389.04146 -389.04146 -1.6689217 -1.8984054 -0.76418269 -2.344177 -389.04146 0 1336100 -389.04147 -389.04147 -0.036279735 -0.023984481 -0.060049522 -0.024805203 -389.04147 0 1336125 -389.04147 -389.04147 0.012772338 0.034448121 0.00046988469 0.0033990093 -389.04147 0 Loop time of 0.505282 on 1 procs for 455 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 = -389.041129744 -389.041469265 -389.041469265 Force two-norm initial, final = 0.119004 4.23185e-05 Force max component initial, final = 0.0846956 4.16656e-05 Final line search alpha, max atom move = 1 4.16656e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43073 | 0.43073 | 0.43073 | 0.0 | 85.25 Neigh | 0.015567 | 0.015567 | 0.015567 | 0.0 | 3.08 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 2.83 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.0441 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1336125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336125 -389.05628 -389.05628 -99.200953 -137.21604 -3.7860246 -156.6008 -389.05628 0 1336200 -389.05734 -389.05734 -9.7759982 -26.500578 3.6312773 -6.4586942 -389.05734 0 1336300 -389.05738 -389.05738 -0.63040185 -0.757888 -1.0002925 -0.13302508 -389.05738 0 1336400 -389.05738 -389.05738 -0.18920685 -0.1480284 -0.17601407 -0.24357807 -389.05738 0 1336500 -389.05738 -389.05738 -0.0022460354 -0.0062225669 -0.0046488471 0.0041333078 -389.05738 0 1336600 -389.05738 -389.05738 -0.0001440715 -0.0016392743 0.0021493897 -0.00094232992 -389.05738 0 1336700 -389.05738 -389.05738 -1.9877653e-05 -3.7333025e-05 -4.2144054e-06 -1.808553e-05 -389.05738 0 1336800 -389.05738 -389.05738 -1.3214933e-07 -6.709147e-08 -2.4613782e-07 -8.321869e-08 -389.05738 0 1336900 -389.05738 -389.05738 -4.5723961e-09 5.045273e-09 -3.2247153e-09 -1.5537746e-08 -389.05738 0 1336915 -389.05738 -389.05738 7.8338089e-10 6.5996069e-10 6.5779281e-10 1.0323892e-09 -389.05738 0 Loop time of 0.882911 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056284319 -389.057377087 -389.057377087 Force two-norm initial, final = 0.264045 3.84215e-12 Force max component initial, final = 0.189395 1.24855e-12 Final line search alpha, max atom move = 1 1.24855e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75453 | 0.75453 | 0.75453 | 0.0 | 85.46 Neigh | 0.024875 | 0.024875 | 0.024875 | 0.0 | 2.82 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 2.84 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.07737 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1336915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336915 -389.07924 -389.07924 -147.47837 -189.59702 -6.8320313 -246.00606 -389.07924 0 1337000 -389.08123 -389.08123 1.9684628 2.9256442 3.169305 -0.18956072 -389.08123 0 1337100 -389.0813 -389.0813 -0.16373927 -0.083700533 -0.50157234 0.094055077 -389.0813 0 1337200 -389.0813 -389.0813 -0.051699606 -0.0079784893 -0.27907149 0.13195116 -389.0813 0 1337300 -389.0813 -389.0813 0.072841353 0.29049177 -0.17936553 0.10739782 -389.0813 0 1337400 -389.0813 -389.0813 -0.0011763716 -0.002922948 -0.0010269051 0.00042073818 -389.0813 0 1337500 -389.0813 -389.0813 5.9540133e-06 1.3199814e-05 -4.1337022e-05 4.5999248e-05 -389.0813 0 1337532 -389.0813 -389.0813 1.0588155e-06 2.3897686e-06 -1.6341687e-05 1.7128365e-05 -389.0813 0 Loop time of 0.705512 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 = -389.079238162 -389.081304769 -389.081304769 Force two-norm initial, final = 0.390412 2.89652e-08 Force max component initial, final = 0.297444 2.07094e-08 Final line search alpha, max atom move = 1 2.07094e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58494 | 0.58494 | 0.58494 | 0.0 | 82.91 Neigh | 0.036254 | 0.036254 | 0.036254 | 0.0 | 5.14 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 2.97 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.06256 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1337532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337532 -389.1115 -389.1115 -183.86273 -221.42311 -11.325531 -318.83954 -389.1115 0 1337600 -389.11439 -389.11439 -14.91166 -29.904999 -16.651927 1.8219472 -389.11439 0 1337700 -389.11446 -389.11446 -2.3015814 -1.9005682 -3.611708 -1.3924679 -389.11446 0 1337800 -389.11446 -389.11446 0.49389465 0.87311841 1.7211798 -1.1126143 -389.11446 0 1337900 -389.11446 -389.11446 0.070155454 0.0744075 0.053067264 0.082991598 -389.11446 0 1338000 -389.11446 -389.11446 -0.028056062 -0.029895056 -0.025734844 -0.028538287 -389.11446 0 1338100 -389.11446 -389.11446 -5.162045e-06 2.4940987e-05 0.0002513388 -0.00029176593 -389.11446 0 1338200 -389.11446 -389.11446 3.3137205e-06 2.6130734e-06 3.6042846e-06 3.7238034e-06 -389.11446 0 1338300 -389.11446 -389.11446 3.646338e-08 -4.766232e-08 7.202137e-07 -5.6316124e-07 -389.11446 0 1338320 -389.11446 -389.11446 2.1898733e-08 -1.4636847e-07 9.60505e-08 1.1601417e-07 -389.11446 0 Loop time of 0.819429 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.111497865 -389.114461937 -389.114461937 Force two-norm initial, final = 0.486421 2.55602e-10 Force max component initial, final = 0.385363 1.76865e-10 Final line search alpha, max atom move = 1 1.76865e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70371 | 0.70371 | 0.70371 | 0.0 | 85.88 Neigh | 0.021446 | 0.021446 | 0.021446 | 0.0 | 2.62 Comm | 0.022923 | 0.022923 | 0.022923 | 0.0 | 2.80 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.11 Other | | 0.07032 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1338320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338320 -389.15333 -389.15333 -205.82428 -229.96642 -17.104964 -370.40145 -389.15333 0 1338400 -389.15674 -389.15674 -0.10302639 -2.8693974 2.0780284 0.48228978 -389.15674 0 1338500 -389.15683 -389.15683 -2.6470888 -0.29884729 -2.710725 -4.931694 -389.15683 0 1338600 -389.15683 -389.15683 -1.3946742 -0.64850613 -1.8437377 -1.6917788 -389.15683 0 1338700 -389.15683 -389.15683 0.0216293 0.036824268 0.042863691 -0.014800057 -389.15683 0 1338800 -389.15683 -389.15683 -0.046972791 -0.033582741 -0.034675545 -0.072660088 -389.15683 0 1338900 -389.15683 -389.15683 -0.00034844694 -0.00061099161 -0.00096831303 0.00053396382 -389.15683 0 1339000 -389.15683 -389.15683 6.6269421e-05 0.00011032412 -3.8486166e-05 0.00012697031 -389.15683 0 1339100 -389.15683 -389.15683 1.3115625e-07 1.9900435e-07 8.3460148e-08 1.1100425e-07 -389.15683 0 1339200 -389.15683 -389.15683 -3.1447516e-09 1.6757409e-08 -2.9952797e-08 3.7611331e-09 -389.15683 0 1339265 -389.15683 -389.15683 2.9173547e-09 4.7538206e-09 -6.4720616e-10 4.6454496e-09 -389.15683 0 Loop time of 1.06186 on 1 procs for 945 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153325786 -389.15682706 -389.15682706 Force two-norm initial, final = 0.545559 9.39576e-12 Force max component initial, final = 0.447484 5.74145e-12 Final line search alpha, max atom move = 1 5.74145e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89979 | 0.89979 | 0.89979 | 0.0 | 84.74 Neigh | 0.038038 | 0.038038 | 0.038038 | 0.0 | 3.58 Comm | 0.030093 | 0.030093 | 0.030093 | 0.0 | 2.83 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.10 Other | | 0.09269 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 75 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 : 1339265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339265 -389.20295 -389.20295 -211.11559 -215.57159 -22.291509 -395.48369 -389.20295 0 1339300 -389.2061 -389.2061 -11.054021 6.8204475 0.073812618 -40.056323 -389.2061 0 1339400 -389.20645 -389.20645 -0.18552882 1.0600085 -3.4806872 1.8640923 -389.20645 0 1339500 -389.20646 -389.20646 -0.035552093 1.2530395 -0.6795997 -0.68009604 -389.20646 0 1339600 -389.20646 -389.20646 -0.026609898 -0.030172991 -0.048588463 -0.0010682403 -389.20646 0 1339700 -389.20646 -389.20646 -1.5225035e-06 -0.00010754195 -7.1020295e-05 0.00017399474 -389.20646 0 1339800 -389.20646 -389.20646 -3.3113044e-08 -6.5940498e-07 -2.7972821e-07 8.3979405e-07 -389.20646 0 1339900 -389.20646 -389.20646 1.1240154e-08 -6.6536352e-08 -3.4565357e-08 1.3482217e-07 -389.20646 0 1339948 -389.20646 -389.20646 7.8656486e-09 7.4746974e-09 8.7666712e-09 7.3555771e-09 -389.20646 0 Loop time of 0.790126 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202951549 -389.206457348 -389.206457348 Force two-norm initial, final = 0.563148 1.74985e-11 Force max component initial, final = 0.47756 1.05793e-11 Final line search alpha, max atom move = 1 1.05793e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64786 | 0.64786 | 0.64786 | 0.0 | 81.99 Neigh | 0.050884 | 0.050884 | 0.050884 | 0.0 | 6.44 Comm | 0.023407 | 0.023407 | 0.023407 | 0.0 | 2.96 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.10 Other | | 0.06704 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 96 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 : 1339948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339948 -389.25636 -389.25636 -199.8108 -183.25557 -24.582456 -391.59438 -389.25636 0 1340000 -389.25925 -389.25925 19.806099 13.907109 26.466832 19.044357 -389.25925 0 1340100 -389.25938 -389.25938 0.66209675 0.69698506 0.73839938 0.55090581 -389.25938 0 1340200 -389.25938 -389.25938 0.16043677 -0.0040884725 0.27760091 0.20779787 -389.25938 0 1340237 -389.25938 -389.25938 0.036166361 0.025811646 0.043318412 0.039369026 -389.25938 0 Loop time of 0.323317 on 1 procs for 289 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256364859 -389.259378081 -389.259378081 Force two-norm initial, final = 0.539924 8.52784e-05 Force max component initial, final = 0.472647 5.22552e-05 Final line search alpha, max atom move = 1 5.22552e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25659 | 0.25659 | 0.25659 | 0.0 | 79.36 Neigh | 0.030022 | 0.030022 | 0.030022 | 0.0 | 9.29 Comm | 0.010233 | 0.010233 | 0.010233 | 0.0 | 3.17 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.08 Other | | 0.02614 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1340237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340237 -389.30795 -389.30795 -175.75179 -142.41609 -23.205801 -361.63348 -389.30795 0 1340300 -389.31006 -389.31006 -8.4590017 -4.4876544 -11.306406 -9.5829452 -389.31006 0 1340400 -389.31018 -389.31018 0.31579707 -0.29533137 0.61135489 0.63136768 -389.31018 0 1340500 -389.31018 -389.31018 0.64445402 0.29982448 0.42677079 1.2067668 -389.31018 0 1340600 -389.31018 -389.31018 0.19294105 2.1092439 -0.26560947 -1.2648113 -389.31018 0 1340700 -389.31018 -389.31018 0.03200857 0.022856147 0.093441026 -0.020271461 -389.31018 0 1340800 -389.31018 -389.31018 0.041095853 0.0050831678 0.040876713 0.077327679 -389.31018 0 1340900 -389.31018 -389.31018 0.0018646567 0.0007010894 0.00087214241 0.0040207382 -389.31018 0 1341000 -389.31018 -389.31018 -8.9225152e-05 -8.9974211e-05 -9.2546987e-05 -8.5154259e-05 -389.31018 0 1341004 -389.31018 -389.31018 3.1591934e-05 0.00025633139 -0.00023388767 7.2332079e-05 -389.31018 0 Loop time of 0.847901 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307949969 -389.310179817 -389.310179817 Force two-norm initial, final = 0.484129 4.29399e-07 Force max component initial, final = 0.436305 3.09156e-07 Final line search alpha, max atom move = 1 3.09156e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71653 | 0.71653 | 0.71653 | 0.0 | 84.51 Neigh | 0.031568 | 0.031568 | 0.031568 | 0.0 | 3.72 Comm | 0.02463 | 0.02463 | 0.02463 | 0.0 | 2.90 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.10 Other | | 0.07414 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1341004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341004 -389.35159 -389.35159 -143.78617 -102.68666 -18.187354 -310.4845 -389.35159 0 1341100 -389.35297 -389.35297 3.4770299 3.0769715 2.8447083 4.5094098 -389.35297 0 1341200 -389.35298 -389.35298 -0.72792276 -0.63902967 -0.6823544 -0.8623842 -389.35298 0 1341300 -389.35298 -389.35298 -1.0907813 -1.1815193 -1.3396101 -0.75121434 -389.35298 0 1341400 -389.35298 -389.35298 0.020280849 0.50584606 -1.0279642 0.58296073 -389.35298 0 1341500 -389.35298 -389.35298 0.013970545 0.19384789 -0.33670854 0.18477228 -389.35298 0 1341600 -389.35298 -389.35298 -0.37280914 -0.45510937 -0.37882084 -0.28449722 -389.35298 0 1341700 -389.35298 -389.35298 -0.045883219 -0.046398926 0.016292334 -0.10754307 -389.35298 0 1341800 -389.35298 -389.35298 0.0043328045 0.0040839997 0.0047611365 0.0041532771 -389.35298 0 1341900 -389.35298 -389.35298 0.00017953063 0.00017686058 0.00019642898 0.00016530234 -389.35298 0 1342000 -389.35298 -389.35298 5.6630017e-06 5.2990239e-06 6.269746e-06 5.4202351e-06 -389.35298 0 1342100 -389.35298 -389.35298 -3.5297606e-09 -4.2376511e-07 2.6632997e-07 1.4684585e-07 -389.35298 0 1342148 -389.35298 -389.35298 -9.8731702e-09 -7.2522428e-09 -1.141174e-08 -1.0955527e-08 -389.35298 0 Loop time of 1.22519 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 = -389.351593048 -389.352981232 -389.352981232 Force two-norm initial, final = 0.405295 2.34192e-11 Force max component initial, final = 0.374466 1.37585e-11 Final line search alpha, max atom move = 1 1.37585e-11 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 85.58 Neigh | 0.033515 | 0.033515 | 0.033515 | 0.0 | 2.74 Comm | 0.034606 | 0.034606 | 0.034606 | 0.0 | 2.82 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.10 Other | | 0.107 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1342148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342148 -389.3818 -389.3818 -106.67002 -67.670647 -9.5673225 -242.77208 -389.3818 0 1342200 -389.38244 -389.38244 -2.7932229 1.5938762 -1.9751676 -7.9983775 -389.38244 0 1342300 -389.38247 -389.38247 -0.16964149 -1.9508435 1.7249594 -0.28304038 -389.38247 0 1342400 -389.38247 -389.38247 -0.39381078 -0.4677804 -0.52014332 -0.19350861 -389.38247 0 1342500 -389.38247 -389.38247 -0.30182062 -0.77363978 -0.31361364 0.18179156 -389.38247 0 1342600 -389.38247 -389.38247 -0.0026718248 -0.0036496693 -0.0030496368 -0.0013161683 -389.38247 0 1342645 -389.38247 -389.38247 0.0019507198 0.0011787072 0.0021123323 0.0025611199 -389.38247 0 Loop time of 0.566878 on 1 procs for 497 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 = -389.381796979 -389.382467408 -389.382467408 Force two-norm initial, final = 0.309664 1.00737e-05 Force max component initial, final = 0.292722 3.0884e-06 Final line search alpha, max atom move = 1 3.0884e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47242 | 0.47242 | 0.47242 | 0.0 | 83.34 Neigh | 0.027864 | 0.027864 | 0.027864 | 0.0 | 4.92 Comm | 0.016676 | 0.016676 | 0.016676 | 0.0 | 2.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.04928 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1342645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342645 -389.39457 -389.39457 -67.291522 -40.731773 1.5457628 -162.68856 -389.39457 0 1342700 -389.39475 -389.39475 -5.970444 -19.671381 6.5961552 -4.8361058 -389.39475 0 1342800 -389.39477 -389.39477 -1.2636579 -0.9586494 -0.14803263 -2.6842917 -389.39477 0 1342900 -389.39477 -389.39477 0.031309779 0.19788411 -0.04430411 -0.059650662 -389.39477 0 1343000 -389.39477 -389.39477 0.12000122 0.18414591 0.039936085 0.13592167 -389.39477 0 1343100 -389.39477 -389.39477 5.7369633e-05 -8.9839781e-05 4.2176116e-05 0.00021977256 -389.39477 0 1343106 -389.39477 -389.39477 9.8858962e-05 0.00042702709 0.0019313481 -0.0020617983 -389.39477 0 Loop time of 0.49113 on 1 procs for 461 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 = -389.394570624 -389.394770011 -389.394770011 Force two-norm initial, final = 0.203658 3.89082e-06 Force max component initial, final = 0.196124 2.48574e-06 Final line search alpha, max atom move = 1 2.48574e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41406 | 0.41406 | 0.41406 | 0.0 | 84.31 Neigh | 0.019882 | 0.019882 | 0.019882 | 0.0 | 4.05 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 2.93 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.04221 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1343106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343106 -389.38784 -389.38784 -24.097785 -16.909918 14.550865 -69.934304 -389.38784 0 1343200 -389.38789 -389.38789 -0.31581808 0.021387907 -0.50904738 -0.45979477 -389.38789 0 1343300 -389.38789 -389.38789 -0.012145539 -0.066721564 0.059572909 -0.029287962 -389.38789 0 1343400 -389.38789 -389.38789 -3.1791921e-05 -0.00021444389 1.1336004e-05 0.00010773212 -389.38789 0 1343500 -389.38789 -389.38789 -2.6133934e-07 -6.7942725e-05 5.5418744e-05 1.1739963e-05 -389.38789 0 1343600 -389.38789 -389.38789 5.4544401e-08 7.5503559e-08 5.8111319e-08 3.0018324e-08 -389.38789 0 1343636 -389.38789 -389.38789 8.9000703e-10 4.9890346e-10 1.4764335e-09 6.9468414e-10 -389.38789 0 Loop time of 0.560562 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387839783 -389.38788557 -389.38788557 Force two-norm initial, final = 0.0912873 2.54997e-12 Force max component initial, final = 0.0842973 1.77951e-12 Final line search alpha, max atom move = 1 1.77951e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48767 | 0.48767 | 0.48767 | 0.0 | 87.00 Neigh | 0.0066023 | 0.0066023 | 0.0066023 | 0.0 | 1.18 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 2.78 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.10 Other | | 0.05006 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1343636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343636 -389.3616 -389.3616 23.802651 12.308179 28.121309 30.978465 -389.3616 0 1343700 -389.36186 -389.36186 0.18434285 -0.91428923 1.0964646 0.37085316 -389.36186 0 1343800 -389.36186 -389.36186 -0.25306307 -0.13419729 -0.77830121 0.1533093 -389.36186 0 1343900 -389.36186 -389.36186 -0.068251114 -0.055009353 -0.069029039 -0.080714952 -389.36186 0 1344000 -389.36186 -389.36186 -0.00025336163 -0.003198601 -0.0039613108 0.0063998269 -389.36186 0 1344100 -389.36186 -389.36186 0.002722239 0.0011776657 0.0022544779 0.0047345735 -389.36186 0 1344200 -389.36186 -389.36186 -4.53919e-06 0.00016589999 -0.0001253981 -5.4119459e-05 -389.36186 0 1344300 -389.36186 -389.36186 -3.494009e-07 -1.1534248e-05 6.7134837e-06 3.7725617e-06 -389.36186 0 1344400 -389.36186 -389.36186 6.4349052e-08 8.9336169e-08 6.7698408e-08 3.6012578e-08 -389.36186 0 1344469 -389.36186 -389.36186 -1.5470436e-08 -2.2522121e-08 -1.8494926e-08 -5.3942616e-09 -389.36186 0 Loop time of 0.903177 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361598859 -389.361864985 -389.361864985 Force two-norm initial, final = 0.0783107 1.49088e-10 Force max component initial, final = 0.0373395 4.1739e-11 Final line search alpha, max atom move = 1 4.1739e-11 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79044 | 0.79044 | 0.79044 | 0.0 | 87.52 Neigh | 0.0042698 | 0.0042698 | 0.0042698 | 0.0 | 0.47 Comm | 0.025142 | 0.025142 | 0.025142 | 0.0 | 2.78 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.11 Other | | 0.08214 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1344469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344469 -389.31823 -389.31823 73.920667 47.535018 40.391996 133.83499 -389.31823 0 1344500 -389.31906 -389.31906 2.3922467 -0.04098335 33.442465 -26.224741 -389.31906 0 1344600 -389.3191 -389.3191 -1.282513 -0.75093046 -3.8182439 0.72163549 -389.3191 0 1344700 -389.3191 -389.3191 -1.2695425 -2.2047425 -0.093993435 -1.5098917 -389.3191 0 1344800 -389.3191 -389.3191 -0.82675563 -0.41727304 -1.5513062 -0.51168767 -389.3191 0 1344900 -389.3191 -389.3191 0.062736391 0.078240231 0.14170861 -0.031739669 -389.3191 0 1345000 -389.3191 -389.3191 0.025803274 0.06172218 0.0027081661 0.012979476 -389.3191 0 1345100 -389.3191 -389.3191 0.0049317667 0.0086886794 0.01207722 -0.005970599 -389.3191 0 1345200 -389.3191 -389.3191 -1.8143906e-05 -0.00019323116 0.00021637135 -7.7571913e-05 -389.3191 0 1345213 -389.3191 -389.3191 3.9296761e-05 -0.00026944582 0.0004987184 -0.00011138231 -389.3191 0 Loop time of 0.799511 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318230907 -389.319101072 -389.319101072 Force two-norm initial, final = 0.201119 7.00753e-07 Force max component initial, final = 0.161325 6.01239e-07 Final line search alpha, max atom move = 1 6.01239e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68042 | 0.68042 | 0.68042 | 0.0 | 85.10 Neigh | 0.025287 | 0.025287 | 0.025287 | 0.0 | 3.16 Comm | 0.023281 | 0.023281 | 0.023281 | 0.0 | 2.91 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.10 Other | | 0.06956 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1345213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345213 -389.26243 -389.26243 122.82602 86.61714 49.600471 232.26046 -389.26243 0 1345300 -389.26422 -389.26422 0.083150495 4.4050659 -2.3991559 -1.7564585 -389.26422 0 1345400 -389.26424 -389.26424 -0.016086108 -0.0085918411 -0.023128999 -0.016537485 -389.26424 0 1345500 -389.26424 -389.26424 -0.1067295 -0.19923886 0.108273 -0.22922263 -389.26424 0 1345600 -389.26424 -389.26424 0.015049977 -0.049112788 0.15174324 -0.057480521 -389.26424 0 1345700 -389.26424 -389.26424 0.0021264288 0.0027413437 0.0019232223 0.0017147205 -389.26424 0 1345800 -389.26424 -389.26424 7.1572131e-05 5.9982455e-05 7.6467644e-05 7.8266295e-05 -389.26424 0 1345900 -389.26424 -389.26424 1.9048722e-07 8.0568186e-07 -2.2723059e-06 2.0380857e-06 -389.26424 0 1346000 -389.26424 -389.26424 4.7130836e-09 -5.1283208e-09 3.4698984e-10 1.8920582e-08 -389.26424 0 1346026 -389.26424 -389.26424 1.29383e-09 1.3239736e-08 6.4819186e-09 -1.5840165e-08 -389.26424 0 Loop time of 0.891852 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262434538 -389.264239722 -389.264239722 Force two-norm initial, final = 0.329312 2.65922e-11 Force max component initial, final = 0.280011 1.90957e-11 Final line search alpha, max atom move = 1 1.90957e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76176 | 0.76176 | 0.76176 | 0.0 | 85.41 Neigh | 0.024747 | 0.024747 | 0.024747 | 0.0 | 2.77 Comm | 0.025385 | 0.025385 | 0.025385 | 0.0 | 2.85 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.09 Other | | 0.07896 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1346026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346026 -389.20064 -389.20064 168.96907 131.591 54.87913 320.43709 -389.20064 0 1346100 -389.20352 -389.20352 -1.9168501 -9.0943344 -1.6267365 4.9705205 -389.20352 0 1346200 -389.20359 -389.20359 -0.65480516 0.22411584 0.49671294 -2.6852442 -389.20359 0 1346300 -389.20359 -389.20359 -0.021965641 -0.0170989 0.012984461 -0.061782485 -389.20359 0 1346400 -389.20359 -389.20359 -0.0011613457 -0.026768182 0.01321991 0.010064236 -389.20359 0 1346412 -389.20359 -389.20359 -0.00041252844 -0.00015727003 0.0031812145 -0.0042615298 -389.20359 0 Loop time of 0.458647 on 1 procs for 386 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 = -389.200641023 -389.203593935 -389.203593935 Force two-norm initial, final = 0.448354 6.4884e-06 Force max component initial, final = 0.386418 5.13863e-06 Final line search alpha, max atom move = 1 5.13863e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36933 | 0.36933 | 0.36933 | 0.0 | 80.53 Neigh | 0.037113 | 0.037113 | 0.037113 | 0.0 | 8.09 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 3.06 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.09 Other | | 0.03767 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1346412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346412 -389.14003 -389.14003 209.29947 179.93692 55.775911 392.18558 -389.14003 0 1346500 -389.14411 -389.14411 8.9380687 9.9316683 11.806991 5.0755469 -389.14411 0 1346600 -389.14413 -389.14413 1.8232213 1.5217045 2.3813269 1.5666327 -389.14413 0 1346700 -389.14413 -389.14413 1.8855836 2.2423459 1.7517067 1.6626982 -389.14413 0 1346800 -389.14413 -389.14413 0.237723 0.41041361 -0.57994116 0.88269655 -389.14413 0 1346900 -389.14413 -389.14413 0.012786961 0.18426045 0.54035895 -0.68625852 -389.14413 0 1347000 -389.14413 -389.14413 0.016471372 -0.18471737 0.079707722 0.15442377 -389.14413 0 1347100 -389.14413 -389.14413 0.0099373193 -0.031163644 0.015352927 0.045622676 -389.14413 0 1347200 -389.14413 -389.14413 0.0023085116 0.0035178307 0.00073706905 0.0026706351 -389.14413 0 1347300 -389.14413 -389.14413 0.00011662674 0.00013133017 6.7093059e-05 0.000151457 -389.14413 0 1347400 -389.14413 -389.14413 3.4918963e-06 2.6668153e-06 2.3282715e-06 5.480602e-06 -389.14413 0 1347500 -389.14413 -389.14413 -1.065165e-09 1.3380391e-08 2.4708384e-09 -1.9046725e-08 -389.14413 0 1347568 -389.14413 -389.14413 1.8658096e-09 -9.5836098e-09 -1.6562856e-09 1.6837324e-08 -389.14413 0 Loop time of 1.26981 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140026557 -389.144131244 -389.144131244 Force two-norm initial, final = 0.54975 2.51203e-11 Force max component initial, final = 0.473119 2.03102e-11 Final line search alpha, max atom move = 1 2.03102e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 84.91 Neigh | 0.043591 | 0.043591 | 0.043591 | 0.0 | 3.43 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 2.85 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.09 Other | | 0.1103 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 83 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 : 1347568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347568 -389.18312 -389.18312 -200.74396 -73.607635 -147.35425 -381.27 -389.18312 0 1347600 -389.1855 -389.1855 -11.320312 34.265278 -33.446924 -34.77929 -389.1855 0 1347700 -389.18582 -389.18582 -1.6822313 0.59208712 -3.1522189 -2.4865623 -389.18582 0 1347800 -389.18583 -389.18583 0.68596976 0.28733149 0.72963127 1.0409465 -389.18583 0 1347900 -389.18583 -389.18583 0.47625592 0.76695427 0.40650428 0.25530921 -389.18583 0 1348000 -389.18583 -389.18583 0.0075274441 0.034500719 0.093446013 -0.1053644 -389.18583 0 1348100 -389.18583 -389.18583 0.055976651 0.052735388 0.058522564 0.056672001 -389.18583 0 1348200 -389.18583 -389.18583 0.00019093872 0.0015367196 -0.0017173543 0.00075345088 -389.18583 0 1348300 -389.18583 -389.18583 1.4077083e-07 -7.8779535e-06 1.1926612e-05 -3.6263462e-06 -389.18583 0 1348400 -389.18583 -389.18583 6.4874408e-08 1.7621604e-07 1.5213104e-07 -1.3372385e-07 -389.18583 0 1348469 -389.18583 -389.18583 -4.5854679e-09 -1.0606439e-08 7.861083e-10 -3.9360727e-09 -389.18583 0 Loop time of 1.0242 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183124335 -389.185827972 -389.185827972 Force two-norm initial, final = 0.514525 1.49116e-11 Force max component initial, final = 0.460179 1.27945e-11 Final line search alpha, max atom move = 1 1.27945e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8578 | 0.8578 | 0.8578 | 0.0 | 83.75 Neigh | 0.047523 | 0.047523 | 0.047523 | 0.0 | 4.64 Comm | 0.029494 | 0.029494 | 0.029494 | 0.0 | 2.88 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.09 Other | | 0.08825 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 91 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 : 1348469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348469 -389.12726 -389.12726 216.69375 198.15234 43.571679 408.35723 -389.12726 0 1348500 -389.13062 -389.13062 9.0935542 9.4772732 8.8241176 8.9792717 -389.13062 0 1348600 -389.13124 -389.13124 4.8346917 1.7446098 7.3852225 5.3742428 -389.13124 0 1348700 -389.13124 -389.13124 0.81769247 0.81082663 0.97716077 0.66509001 -389.13124 0 1348800 -389.13124 -389.13124 1.5185888 0.5178172 1.6486961 2.3892532 -389.13124 0 1348900 -389.13125 -389.13125 -0.017127636 -0.96973376 0.21277272 0.70557813 -389.13125 0 1349000 -389.13125 -389.13125 0.0024376926 0.0046247455 0.0023493133 0.00033901892 -389.13125 0 1349100 -389.13125 -389.13125 4.0590108e-05 -9.2459172e-05 4.410814e-05 0.00017012136 -389.13125 0 1349200 -389.13125 -389.13125 1.1294457e-07 1.6700594e-06 -2.4878448e-06 1.1566191e-06 -389.13125 0 1349300 -389.13125 -389.13125 1.2410044e-07 1.3852699e-07 1.0337662e-07 1.3039772e-07 -389.13125 0 1349400 -389.13125 -389.13125 9.8661791e-09 -8.7988548e-10 2.9528912e-09 2.7525531e-08 -389.13125 0 1349420 -389.13125 -389.13125 -1.9849937e-08 -1.8870781e-08 -2.1036137e-08 -1.9642892e-08 -389.13125 0 Loop time of 1.04767 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 = -389.127256217 -389.131247881 -389.131247881 Force two-norm initial, final = 0.57138 4.16918e-11 Force max component initial, final = 0.492655 2.53965e-11 Final line search alpha, max atom move = 1 2.53965e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88937 | 0.88937 | 0.88937 | 0.0 | 84.89 Neigh | 0.03594 | 0.03594 | 0.03594 | 0.0 | 3.43 Comm | 0.029943 | 0.029943 | 0.029943 | 0.0 | 2.86 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.10 Other | | 0.09116 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 67 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 : 1349420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349420 -389.08202 -389.08202 232.59568 228.04711 38.271087 431.46884 -389.08202 0 1349500 -389.08624 -389.08624 -3.8344774 -1.3351769 -2.3099809 -7.8582743 -389.08624 0 1349600 -389.08631 -389.08631 -2.3234916 -2.0889463 -2.4430871 -2.4384413 -389.08631 0 1349700 -389.08631 -389.08631 -0.82891429 -1.7011313 -1.1225652 0.33695358 -389.08631 0 1349800 -389.08631 -389.08631 0.83371426 1.2512453 0.32293945 0.92695801 -389.08631 0 1349900 -389.08631 -389.08631 0.13683734 0.38234463 0.1213546 -0.093187215 -389.08631 0 1350000 -389.08631 -389.08631 0.31357853 0.4372317 0.33151193 0.17199195 -389.08631 0 1350100 -389.08631 -389.08631 0.0312879 0.061827786 0.016198705 0.015837209 -389.08631 0 1350200 -389.08631 -389.08631 0.082908677 -0.14429869 0.1257051 0.26731961 -389.08631 0 1350300 -389.08631 -389.08631 0.03639095 0.072973687 0.0075735934 0.028625569 -389.08631 0 1350400 -389.08631 -389.08631 0.0046319531 0.0038518273 0.0044256099 0.0056184221 -389.08631 0 1350461 -389.08631 -389.08631 -0.001078572 -0.0011043646 -0.0012578633 -0.00087348821 -389.08631 0 Loop time of 1.15468 on 1 procs for 1041 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082022409 -389.086313511 -389.086313511 Force two-norm initial, final = 0.609401 2.41588e-06 Force max component initial, final = 0.520804 1.51954e-06 Final line search alpha, max atom move = 1 1.51954e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98073 | 0.98073 | 0.98073 | 0.0 | 84.94 Neigh | 0.038061 | 0.038061 | 0.038061 | 0.0 | 3.30 Comm | 0.033218 | 0.033218 | 0.033218 | 0.0 | 2.88 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.10 Other | | 0.1013 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 77 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 : 1350461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350461 -389.04966 -389.04966 229.22861 237.84362 30.743235 419.09898 -389.04966 0 1350500 -389.05312 -389.05312 -52.109952 -111.67252 12.926863 -57.584202 -389.05312 0 1350600 -389.05352 -389.05352 0.88006821 -5.0005579 -0.043859431 7.684622 -389.05352 0 1350700 -389.05353 -389.05353 0.96620947 0.5277576 1.7528786 0.61799227 -389.05353 0 1350800 -389.05354 -389.05354 1.6477988 0.38441847 3.3421781 1.2167998 -389.05354 0 1350900 -389.05354 -389.05354 -0.5701845 -0.57982737 -0.56230807 -0.56841806 -389.05354 0 1351000 -389.05354 -389.05354 -0.3419934 -0.30960145 -0.10287639 -0.61350236 -389.05354 0 1351100 -389.05354 -389.05354 -0.001507667 -0.0026017085 -0.0012510325 -0.00067026012 -389.05354 0 1351200 -389.05354 -389.05354 -2.1182229e-08 1.7526547e-07 -9.6133288e-07 7.2252072e-07 -389.05354 0 1351300 -389.05354 -389.05354 -2.1767868e-09 -3.7964711e-09 -3.8500202e-09 1.116131e-09 -389.05354 0 1351338 -389.05354 -389.05354 6.4324616e-10 1.8506456e-09 -5.1372601e-10 5.928189e-10 -389.05354 0 Loop time of 0.962963 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049663875 -389.053539763 -389.053539763 Force two-norm initial, final = 0.598026 7.40692e-12 Force max component initial, final = 0.506165 2.23599e-12 Final line search alpha, max atom move = 1 2.23599e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82261 | 0.82261 | 0.82261 | 0.0 | 85.42 Neigh | 0.028078 | 0.028078 | 0.028078 | 0.0 | 2.92 Comm | 0.027173 | 0.027173 | 0.027173 | 0.0 | 2.82 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.10 Other | | 0.08396 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 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 : 1351338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351338 -389.02991 -389.02991 204.76749 221.81827 22.413222 370.07098 -389.02991 0 1351400 -389.0326 -389.0326 -4.5362571 0.83122306 -12.489727 -1.9502668 -389.0326 0 1351500 -389.03274 -389.03274 -0.5673051 -1.3011255 -1.5216911 1.1209013 -389.03274 0 1351600 -389.03274 -389.03274 -0.012287368 0.78483512 -0.68421891 -0.13747831 -389.03274 0 1351700 -389.03274 -389.03274 -0.0061306576 -0.006733581 -0.0056874246 -0.0059709672 -389.03274 0 1351800 -389.03274 -389.03274 -1.4816682e-05 -9.3698959e-05 5.0519837e-05 -1.2709249e-06 -389.03274 0 1351900 -389.03274 -389.03274 -1.7767878e-07 -1.9874264e-07 -1.6346606e-07 -1.7082764e-07 -389.03274 0 1352000 -389.03274 -389.03274 -9.2333922e-09 -1.0300533e-08 -8.8138171e-09 -8.5858264e-09 -389.03274 0 1352043 -389.03274 -389.03274 -1.4095021e-09 7.2982456e-09 -4.7570852e-09 -6.7696667e-09 -389.03274 0 Loop time of 0.745102 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 = -389.029913454 -389.032737447 -389.032737447 Force two-norm initial, final = 0.532819 1.34275e-11 Force max component initial, final = 0.447211 8.82248e-12 Final line search alpha, max atom move = 1 8.82248e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64534 | 0.64534 | 0.64534 | 0.0 | 86.61 Neigh | 0.012971 | 0.012971 | 0.012971 | 0.0 | 1.74 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 2.80 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.06507 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1352043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352043 -389.02022 -389.02022 160.80371 178.83401 14.238431 289.33867 -389.02022 0 1352100 -389.02163 -389.02163 28.350885 31.60448 41.872047 11.576127 -389.02163 0 1352200 -389.02176 -389.02176 -1.2857275 1.1732642 -2.6727286 -2.3577181 -389.02176 0 1352300 -389.02177 -389.02177 -0.47291546 0.3983918 -1.3979424 -0.41919581 -389.02177 0 1352400 -389.02177 -389.02177 -0.24947421 -3.0088407 -0.51655058 2.7769687 -389.02177 0 1352500 -389.02177 -389.02177 -0.018946129 -0.023323577 -0.019609351 -0.013905459 -389.02177 0 1352567 -389.02177 -389.02177 -0.0051375296 -0.0040229624 -0.0083633406 -0.0030262856 -389.02177 0 Loop time of 0.613744 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 = -389.020223534 -389.02176644 -389.02176644 Force two-norm initial, final = 0.418213 1.18595e-05 Force max component initial, final = 0.349831 1.01178e-05 Final line search alpha, max atom move = 1 1.01178e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49006 | 0.49006 | 0.49006 | 0.0 | 79.85 Neigh | 0.05369 | 0.05369 | 0.05369 | 0.0 | 8.75 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 3.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05026 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1352567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352567 -389.01747 -389.01747 104.8744 115.94318 7.2381876 191.44183 -389.01747 0 1352600 -389.0179 -389.0179 4.4975789 -3.8699903 13.937836 3.424891 -389.0179 0 1352700 -389.01801 -389.01801 -0.64368164 -0.61093218 -0.983403 -0.33670973 -389.01801 0 1352800 -389.01801 -389.01801 -0.53375695 -0.84838254 -0.6047046 -0.14818371 -389.01801 0 1352900 -389.01801 -389.01801 -0.0018672887 -0.001070317 0.002901435 -0.007432984 -389.01801 0 1352933 -389.01801 -389.01801 -0.0014776502 -0.001445249 -0.0017845842 -0.0012031175 -389.01801 0 Loop time of 0.423904 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017474984 -389.018008075 -389.018008075 Force two-norm initial, final = 0.273668 5.66148e-06 Force max component initial, final = 0.231558 2.15932e-06 Final line search alpha, max atom move = 1 2.15932e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34165 | 0.34165 | 0.34165 | 0.0 | 80.60 Neigh | 0.033913 | 0.033913 | 0.033913 | 0.0 | 8.00 Comm | 0.012798 | 0.012798 | 0.012798 | 0.0 | 3.02 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.09 Other | | 0.03508 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 68 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 : 1352933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352933 -389.01953 -389.01953 42.447753 40.489232 1.0294141 85.824612 -389.01953 0 1353000 -389.01958 -389.01958 -0.7132583 -1.1845683 -0.12774536 -0.82746126 -389.01958 0 1353100 -389.01958 -389.01958 -0.76879768 -0.13373707 -1.0929124 -1.0797436 -389.01958 0 1353200 -389.01958 -389.01958 -0.67251174 -0.15585716 -0.44437336 -1.4173047 -389.01958 0 1353300 -389.01958 -389.01958 3.7304146 3.5878286 4.3908146 3.2126006 -389.01958 0 1353400 -389.01958 -389.01958 -0.020828185 -0.077351643 -0.022630752 0.037497841 -389.01958 0 1353500 -389.01958 -389.01958 0.018004357 0.023253918 -0.020285955 0.051045107 -389.01958 0 1353571 -389.01958 -389.01958 0.00043829681 0.0037822458 0.0030348377 -0.0055021931 -389.01958 0 Loop time of 0.684644 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019532976 -389.019580979 -389.019580979 Force two-norm initial, final = 0.115198 1.6009e-05 Force max component initial, final = 0.103834 6.65661e-06 Final line search alpha, max atom move = 1 6.65661e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59491 | 0.59491 | 0.59491 | 0.0 | 86.89 Neigh | 0.010756 | 0.010756 | 0.010756 | 0.0 | 1.57 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 2.74 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.10 Other | | 0.05944 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1353571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353571 -389.02569 -389.02569 -21.275994 -38.324469 -3.8348913 -21.668622 -389.02569 0 1353600 -389.02583 -389.02583 -1.7020807 -0.81289055 -3.0694145 -1.2239371 -389.02583 0 1353700 -389.02584 -389.02584 0.64954338 0.35270027 1.2270579 0.36887193 -389.02584 0 1353800 -389.02584 -389.02584 0.61963596 0.9689138 1.0881641 -0.19817 -389.02584 0 1353900 -389.02584 -389.02584 0.21150942 0.076958047 0.24644754 0.31112266 -389.02584 0 1354000 -389.02584 -389.02584 -0.2109189 -0.59029218 0.1919235 -0.23438801 -389.02584 0 1354100 -389.02584 -389.02584 -0.36873126 -0.46216834 -0.60469235 -0.039333075 -389.02584 0 1354200 -389.02584 -389.02584 -0.29860764 -0.15817257 -0.35879636 -0.378854 -389.02584 0 1354300 -389.02584 -389.02584 0.22453742 0.40239178 0.077498155 0.19372232 -389.02584 0 1354400 -389.02584 -389.02584 -0.0007842523 0.00031909318 -0.0037447767 0.0010729266 -389.02584 0 1354500 -389.02584 -389.02584 1.6181353e-06 1.7693091e-06 4.1030348e-06 -1.0179379e-06 -389.02584 0 1354600 -389.02584 -389.02584 3.0052875e-06 -1.7022557e-07 2.3268654e-06 6.8592227e-06 -389.02584 0 1354700 -389.02584 -389.02584 -2.0254453e-08 -4.5885414e-08 -3.6657035e-09 -1.1212243e-08 -389.02584 0 1354755 -389.02584 -389.02584 -4.6574714e-09 -1.2140217e-08 -7.6260454e-10 -1.0695932e-09 -389.02584 0 Loop time of 1.27103 on 1 procs for 1184 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025689944 -389.025840004 -389.025840004 Force two-norm initial, final = 0.0633612 1.80211e-11 Force max component initial, final = 0.0463701 1.46884e-11 Final line search alpha, max atom move = 1 1.46884e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1145 | 1.1145 | 1.1145 | 0.0 | 87.69 Neigh | 0.007515 | 0.007515 | 0.007515 | 0.0 | 0.59 Comm | 0.034375 | 0.034375 | 0.034375 | 0.0 | 2.70 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.10 Other | | 0.113 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354755 -389.03666 -389.03666 -82.090901 -112.23459 -7.3420423 -126.69607 -389.03666 0 1354800 -389.03738 -389.03738 -26.331202 -10.23727 -19.721153 -49.035181 -389.03738 0 1354900 -389.03744 -389.03744 1.0568502 1.9421593 -0.14224316 1.3706344 -389.03744 0 1355000 -389.03744 -389.03744 0.50724693 0.48122583 1.1068388 -0.066323858 -389.03744 0 1355100 -389.03744 -389.03744 0.48243897 0.45521639 1.0867843 -0.094683744 -389.03744 0 1355200 -389.03744 -389.03744 -0.030379519 -0.036529387 -0.19830439 0.14369522 -389.03744 0 1355300 -389.03744 -389.03744 -0.0082330553 0.015560938 0.0036438979 -0.043904002 -389.03744 0 1355307 -389.03744 -389.03744 0.046296759 0.052241084 0.0069886107 0.079660581 -389.03744 0 Loop time of 0.574925 on 1 procs for 552 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03666035 -389.037438318 -389.037438318 Force two-norm initial, final = 0.215481 0.000117564 Force max component initial, final = 0.153282 9.63741e-05 Final line search alpha, max atom move = 1 9.63741e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48671 | 0.48671 | 0.48671 | 0.0 | 84.66 Neigh | 0.023335 | 0.023335 | 0.023335 | 0.0 | 4.06 Comm | 0.016356 | 0.016356 | 0.016356 | 0.0 | 2.84 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.04782 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1355307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355307 -389.05423 -389.05423 -136.24179 -174.19887 -10.90561 -223.6209 -389.05423 0 1355400 -389.05599 -389.05599 -2.3247246 -1.218178 -2.9215995 -2.8343964 -389.05599 0 1355500 -389.05599 -389.05599 -0.48755681 0.31057631 -1.4075462 -0.3657005 -389.05599 0 1355600 -389.056 -389.056 1.2164182 1.5794473 0.90916715 1.1606401 -389.056 0 1355700 -389.056 -389.056 -0.12593252 -0.1198764 -0.14533878 -0.11258238 -389.056 0 1355800 -389.056 -389.056 -8.4196517e-05 -5.6386021e-05 -6.424788e-05 -0.00013195565 -389.056 0 1355900 -389.056 -389.056 -8.1099005e-07 -2.5218394e-05 -2.3197614e-06 2.5105185e-05 -389.056 0 1356000 -389.056 -389.056 -1.4340901e-07 -2.0066235e-07 1.9249097e-07 -4.2205565e-07 -389.056 0 1356038 -389.056 -389.056 -1.574919e-08 -1.7287453e-08 -5.5586722e-09 -2.4401444e-08 -389.056 0 Loop time of 0.786665 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054231087 -389.056000599 -389.056000599 Force two-norm initial, final = 0.356425 4.02494e-11 Force max component initial, final = 0.270484 2.95145e-11 Final line search alpha, max atom move = 1 2.95145e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66962 | 0.66962 | 0.66962 | 0.0 | 85.12 Neigh | 0.025604 | 0.025604 | 0.025604 | 0.0 | 3.25 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.87 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.10 Other | | 0.06793 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1356038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356038 -389.08056 -389.08056 -180.20818 -217.95508 -15.626641 -307.04282 -389.08056 0 1356100 -389.08335 -389.08335 1.0852677 4.6408372 0.33214127 -1.7171753 -389.08335 0 1356200 -389.08341 -389.08341 -0.10763994 -0.16802645 -0.21963246 0.064739091 -389.08341 0 1356300 -389.08341 -389.08341 0.021177061 0.036492401 0.017786537 0.0092522456 -389.08341 0 1356399 -389.08341 -389.08341 0.0028411686 -0.0011737602 0.00090848958 0.0087887762 -389.08341 0 Loop time of 0.39051 on 1 procs for 361 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 = -389.080558324 -389.083413279 -389.083413279 Force two-norm initial, final = 0.471711 1.17973e-05 Force max component initial, final = 0.371257 1.06267e-05 Final line search alpha, max atom move = 1 1.06267e-05 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32767 | 0.32767 | 0.32767 | 0.0 | 83.91 Neigh | 0.018376 | 0.018376 | 0.018376 | 0.0 | 4.71 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 2.90 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.09 Other | | 0.03272 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1356399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356399 -389.11711 -389.11711 -210.90834 -239.14097 -21.770633 -371.81343 -389.11711 0 1356400 -389.11719 -389.11719 74.182371 55.930626 197.38592 -30.769431 -389.11719 0 1356500 -389.12076 -389.12076 -5.7183264 -1.3557508 -7.3424642 -8.4567642 -389.12076 0 1356600 -389.12082 -389.12082 -0.65846701 0.15110116 -1.2501304 -0.87637178 -389.12082 0 1356700 -389.12082 -389.12082 -0.41330489 -0.60630368 -0.25496693 -0.37864408 -389.12082 0 1356800 -389.12082 -389.12082 0.00017156347 0.00078584009 -0.0019297243 0.0016585746 -389.12082 0 1356857 -389.12082 -389.12082 -9.8437987e-07 -5.3500736e-06 4.0797545e-05 -3.8400611e-05 -389.12082 0 Loop time of 0.536262 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117109705 -389.120818244 -389.120818244 Force two-norm initial, final = 0.553112 4.22282e-07 Force max component initial, final = 0.449373 9.26341e-08 Final line search alpha, max atom move = 1 9.26341e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42811 | 0.42811 | 0.42811 | 0.0 | 79.83 Neigh | 0.046772 | 0.046772 | 0.046772 | 0.0 | 8.72 Comm | 0.016561 | 0.016561 | 0.016561 | 0.0 | 3.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.09 Other | | 0.04422 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1356857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356857 -389.16359 -389.16359 -225.62625 -236.0706 -28.336862 -412.47129 -389.16359 0 1356900 -389.16733 -389.16733 43.848336 21.410845 -33.10029 143.23445 -389.16733 0 1357000 -389.16763 -389.16763 3.2168036 1.7671928 3.762294 4.120924 -389.16763 0 1357100 -389.16763 -389.16763 -1.6695659 -0.9218096 -2.7220111 -1.3648769 -389.16763 0 1357200 -389.16763 -389.16763 -0.93166668 -1.1735815 -1.7806248 0.15920623 -389.16763 0 1357300 -389.16764 -389.16764 0.006244221 0.02933288 -0.022073046 0.01147283 -389.16764 0 1357400 -389.16764 -389.16764 -0.0015045232 -0.0010181583 -0.001700758 -0.0017946531 -389.16764 0 1357452 -389.16764 -389.16764 1.7823897e-05 -5.915992e-05 0.00015495852 -4.2326904e-05 -389.16764 0 Loop time of 0.670806 on 1 procs for 595 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 = -389.163585464 -389.167635233 -389.167635233 Force two-norm initial, final = 0.594355 2.32608e-07 Force max component initial, final = 0.498262 1.87057e-07 Final line search alpha, max atom move = 1 1.87057e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55736 | 0.55736 | 0.55736 | 0.0 | 83.09 Neigh | 0.037042 | 0.037042 | 0.037042 | 0.0 | 5.52 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 2.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.05594 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1357452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357452 -389.21724 -389.21724 -222.30571 -210.9974 -32.521026 -423.3987 -389.21724 0 1357500 -389.22067 -389.22067 55.717407 89.938131 0.35588739 76.858202 -389.22067 0 1357600 -389.22099 -389.22099 3.6973988 2.0550703 4.5172067 4.5199193 -389.22099 0 1357700 -389.22101 -389.22101 0.0081451299 0.070844078 -0.00094390201 -0.045464787 -389.22101 0 1357800 -389.22101 -389.22101 0.0051017485 -0.0085474891 0.01153759 0.012315145 -389.22101 0 1357900 -389.22101 -389.22101 -1.7423269e-05 -0.00015558112 -0.0004597425 0.00056305381 -389.22101 0 1358000 -389.22101 -389.22101 -7.7725057e-09 -1.1341984e-07 2.4368099e-08 6.5734222e-08 -389.22101 0 1358100 -389.22101 -389.22101 -5.7700444e-09 -7.5422126e-09 -6.9455682e-09 -2.8223524e-09 -389.22101 0 1358156 -389.22101 -389.22101 -2.6527111e-09 -2.3108705e-09 -3.9502338e-09 -1.6970289e-09 -389.22101 0 Loop time of 0.797842 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217237955 -389.2210139 -389.2210139 Force two-norm initial, final = 0.591412 6.28262e-12 Force max component initial, final = 0.5112 4.76635e-12 Final line search alpha, max atom move = 1 4.76635e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65609 | 0.65609 | 0.65609 | 0.0 | 82.23 Neigh | 0.050383 | 0.050383 | 0.050383 | 0.0 | 6.31 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 2.96 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.06693 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 99 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 : 1358156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358156 -389.27305 -389.27305 -203.46683 -171.8974 -33.042692 -405.46039 -389.27305 0 1358200 -389.27587 -389.27587 7.8698942 -18.842595 10.960961 31.491316 -389.27587 0 1358300 -389.27608 -389.27608 2.3477152 4.3124858 0.28662756 2.4440323 -389.27608 0 1358400 -389.27609 -389.27609 1.2855758 0.97887941 2.6910123 0.18683554 -389.27609 0 1358500 -389.27609 -389.27609 0.82540984 -0.28557866 0.36220831 2.3995999 -389.27609 0 1358600 -389.27609 -389.27609 0.053770365 0.04836942 0.066995581 0.045946095 -389.27609 0 1358700 -389.27609 -389.27609 0.00025067983 0.0016088425 -0.00013510242 -0.00072170056 -389.27609 0 1358800 -389.27609 -389.27609 0.00011236956 0.00014817107 0.00010469824 8.4239385e-05 -389.27609 0 1358900 -389.27609 -389.27609 -1.2213942e-06 -3.0774977e-06 -3.5483629e-06 2.9616779e-06 -389.27609 0 1359000 -389.27609 -389.27609 -4.5102454e-09 1.4113886e-10 -8.5236375e-09 -5.1482377e-09 -389.27609 0 1359042 -389.27609 -389.27609 -1.1373088e-10 2.4344562e-09 -2.7889226e-09 1.3273741e-11 -389.27609 0 Loop time of 0.977879 on 1 procs for 886 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.273047233 -389.276089174 -389.276089174 Force two-norm initial, final = 0.549927 6.10068e-12 Force max component initial, final = 0.489309 3.36385e-12 Final line search alpha, max atom move = 1 3.36385e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81822 | 0.81822 | 0.81822 | 0.0 | 83.67 Neigh | 0.047847 | 0.047847 | 0.047847 | 0.0 | 4.89 Comm | 0.028411 | 0.028411 | 0.028411 | 0.0 | 2.91 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.10 Other | | 0.08227 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1359042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359042 -389.32476 -389.32476 -173.98426 -129.4039 -29.535324 -363.01354 -389.32476 0 1359100 -389.32679 -389.32679 4.20875 3.7956641 5.0205782 3.8100077 -389.32679 0 1359200 -389.32687 -389.32687 -0.077433541 -0.013612738 -0.10244741 -0.11624048 -389.32687 0 1359300 -389.32687 -389.32687 0.01237816 -0.036886927 -0.036120671 0.11014208 -389.32687 0 1359400 -389.32687 -389.32687 -0.0051514704 -0.0016705237 -0.010137425 -0.0036464624 -389.32687 0 1359500 -389.32687 -389.32687 -7.0122072e-06 7.9020324e-06 -8.976144e-06 -1.996251e-05 -389.32687 0 1359600 -389.32687 -389.32687 3.6610425e-08 3.8832746e-08 5.4304661e-08 1.6693869e-08 -389.32687 0 1359603 -389.32687 -389.32687 -9.035861e-09 -3.3139727e-08 -1.810847e-09 7.8429905e-09 -389.32687 0 Loop time of 0.627648 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324764594 -389.326874994 -389.326874994 Force two-norm initial, final = 0.479788 4.58672e-11 Force max component initial, final = 0.437904 3.99624e-11 Final line search alpha, max atom move = 1 3.99624e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53239 | 0.53239 | 0.53239 | 0.0 | 84.82 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 3.77 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 2.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.09 Other | | 0.05338 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1359603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359603 -389.36616 -389.36616 -137.64104 -89.826348 -21.947337 -301.14945 -389.36616 0 1359700 -389.36736 -389.36736 -7.3809829 -5.3854643 -3.7990972 -12.958387 -389.36736 0 1359800 -389.36736 -389.36736 -3.4610057 -3.46254 -5.8751857 -1.0452914 -389.36736 0 1359900 -389.36737 -389.36737 -1.9950307 -2.3724651 0.046428063 -3.6590552 -389.36737 0 1360000 -389.36737 -389.36737 0.77996923 4.174725 -1.8376022 0.0027848293 -389.36737 0 1360100 -389.36737 -389.36737 0.60343289 0.90240298 1.1756702 -0.26777455 -389.36737 0 1360200 -389.36737 -389.36737 0.11032623 0.12230752 -0.12111706 0.32978824 -389.36737 0 1360300 -389.36738 -389.36738 0.12967953 0.061380819 0.092564013 0.23509377 -389.36738 0 1360381 -389.36738 -389.36738 -0.0032924433 -0.020923222 -0.0034922191 0.014538112 -389.36738 0 Loop time of 0.854231 on 1 procs for 778 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366160661 -389.367375081 -389.367375081 Force two-norm initial, final = 0.388924 4.21284e-05 Force max component initial, final = 0.363156 2.52238e-05 Final line search alpha, max atom move = 1 2.52238e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72861 | 0.72861 | 0.72861 | 0.0 | 85.29 Neigh | 0.028309 | 0.028309 | 0.028309 | 0.0 | 3.31 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 2.81 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.07235 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1360381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360381 -389.39213 -389.39213 -97.919438 -57.381391 -11.11819 -225.25873 -389.39213 0 1360400 -389.39252 -389.39252 -4.9394721 -11.06262 -6.8910035 3.1352069 -389.39252 0 1360500 -389.39264 -389.39264 2.1458022 2.5858793 2.759657 1.0918703 -389.39264 0 1360600 -389.39264 -389.39264 1.1822193 0.98894336 2.0950805 0.46263409 -389.39264 0 1360700 -389.39264 -389.39264 0.73132637 1.2131178 0.32044857 0.66041276 -389.39264 0 1360800 -389.39265 -389.39265 -0.0052508832 0.0032662988 0.038551657 -0.057570606 -389.39265 0 1360900 -389.39265 -389.39265 0.0072725991 0.01351659 0.010005208 -0.0017040008 -389.39265 0 1360941 -389.39265 -389.39265 0.0039918381 0.0037224904 0.0044839852 0.0037690386 -389.39265 0 Loop time of 0.643562 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 = -389.392125649 -389.392646266 -389.392646266 Force two-norm initial, final = 0.284818 9.96809e-06 Force max component initial, final = 0.271571 5.40462e-06 Final line search alpha, max atom move = 1 5.40462e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53412 | 0.53412 | 0.53412 | 0.0 | 82.99 Neigh | 0.035234 | 0.035234 | 0.035234 | 0.0 | 5.47 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 2.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.09 Other | | 0.05443 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1360941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360941 -389.39937 -389.39937 -56.12539 -32.723886 1.5796028 -137.23189 -389.39937 0 1361000 -389.39947 -389.39947 3.3901053 3.9622611 8.030549 -1.8224941 -389.39947 0 1361100 -389.39948 -389.39948 3.2185716 -0.29753072 3.6037846 6.3494609 -389.39948 0 1361200 -389.39949 -389.39949 2.4658947 1.8880767 0.49102429 5.0185833 -389.39949 0 1361300 -389.39949 -389.39949 1.7177166 1.9461022 1.9960456 1.2110022 -389.39949 0 1361400 -389.39949 -389.39949 0.10553894 -0.0299376 0.29539266 0.051161776 -389.39949 0 1361500 -389.39949 -389.39949 0.094663073 0.23986454 -0.10526837 0.14939304 -389.39949 0 1361600 -389.39949 -389.39949 0.082815866 0.010379505 0.14085999 0.097208107 -389.39949 0 1361700 -389.39949 -389.39949 0.022592442 0.024366382 0.033866271 0.0095446727 -389.39949 0 1361800 -389.39949 -389.39949 -4.0358656e-07 2.6949664e-06 -2.390151e-05 1.9995784e-05 -389.39949 0 1361900 -389.39949 -389.39949 -6.4628554e-08 1.2654011e-06 2.3402757e-06 -3.7995625e-06 -389.39949 0 1361990 -389.39949 -389.39949 -6.1786902e-09 -1.0857253e-08 -5.4864539e-09 -2.1923639e-09 -389.39949 0 Loop time of 1.13581 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399371852 -389.39949074 -389.39949074 Force two-norm initial, final = 0.170857 1.63087e-11 Force max component initial, final = 0.165418 1.30857e-11 Final line search alpha, max atom move = 1 1.30857e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96964 | 0.96964 | 0.96964 | 0.0 | 85.37 Neigh | 0.034863 | 0.034863 | 0.034863 | 0.0 | 3.07 Comm | 0.032224 | 0.032224 | 0.032224 | 0.0 | 2.84 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.09 Other | | 0.09781 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1361990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361990 -389.38661 -389.38661 -10.199825 -7.3772361 15.277995 -38.500233 -389.38661 0 1362000 -389.38668 -389.38668 -0.76043778 -5.2561241 -9.0793086 12.054119 -389.38668 0 1362100 -389.38668 -389.38668 0.076957941 0.11362748 0.064561744 0.052684602 -389.38668 0 1362200 -389.38668 -389.38668 -0.00020096317 -5.0500441e-05 -0.00018539294 -0.00036699614 -389.38668 0 1362300 -389.38668 -389.38668 -0.00012370796 -0.00013030807 -8.7120618e-05 -0.00015369519 -389.38668 0 1362400 -389.38668 -389.38668 2.5132719e-08 -5.3596174e-07 5.3408958e-07 7.7270317e-08 -389.38668 0 1362500 -389.38668 -389.38668 8.6467252e-09 8.9873919e-09 1.2795542e-08 4.1572414e-09 -389.38668 0 1362568 -389.38668 -389.38668 -1.8760434e-10 -1.0232041e-09 7.4050406e-10 -2.8011296e-10 -389.38668 0 Loop time of 0.599999 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386608234 -389.386677545 -389.386677545 Force two-norm initial, final = 0.0601093 5.60742e-12 Force max component initial, final = 0.0464035 1.23325e-12 Final line search alpha, max atom move = 1 1.23325e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52671 | 0.52671 | 0.52671 | 0.0 | 87.79 Neigh | 0.0043828 | 0.0043828 | 0.0043828 | 0.0 | 0.73 Comm | 0.016024 | 0.016024 | 0.016024 | 0.0 | 2.67 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.10 Other | | 0.05215 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1362568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362568 -389.35478 -389.35478 38.956282 23.897197 28.400611 64.571039 -389.35478 0 1362600 -389.35517 -389.35517 25.778709 34.839325 29.239007 13.257796 -389.35517 0 1362700 -389.35518 -389.35518 -0.34717328 -0.61977065 -0.47568927 0.053940068 -389.35518 0 1362800 -389.35518 -389.35518 -0.028832844 -0.042921789 -0.019161289 -0.024415455 -389.35518 0 1362900 -389.35518 -389.35518 -7.776774e-05 0.00023174073 -0.00018544706 -0.0002795969 -389.35518 0 1363000 -389.35518 -389.35518 -5.9081757e-07 -5.9630072e-07 -5.6041221e-07 -6.1573978e-07 -389.35518 0 1363100 -389.35518 -389.35518 -9.1369956e-08 -4.2401962e-08 -1.1049946e-07 -1.2120845e-07 -389.35518 0 1363200 -389.35518 -389.35518 -5.8823792e-09 -4.8153382e-09 -6.1426356e-09 -6.6891638e-09 -389.35518 0 1363274 -389.35518 -389.35518 2.3054684e-09 2.9176084e-09 2.9053644e-09 1.0934325e-09 -389.35518 0 Loop time of 0.773984 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354781619 -389.355183325 -389.355183325 Force two-norm initial, final = 0.112817 6.73152e-12 Force max component initial, final = 0.0778255 3.51691e-12 Final line search alpha, max atom move = 1 3.51691e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6621 | 0.6621 | 0.6621 | 0.0 | 85.54 Neigh | 0.02303 | 0.02303 | 0.02303 | 0.0 | 2.98 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 2.80 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06627 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1363274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363274 -389.30724 -389.30724 88.036345 59.108864 39.217526 165.78264 -389.30724 0 1363300 -389.30823 -389.30823 14.929338 20.247233 25.694774 -1.1539918 -389.30823 0 1363400 -389.30833 -389.30833 -0.81921929 -1.7271889 0.018223527 -0.74869252 -389.30833 0 1363500 -389.30833 -389.30833 0.27339509 -0.07055132 0.51182304 0.37891354 -389.30833 0 1363600 -389.30833 -389.30833 0.12322924 0.16638282 0.071529275 0.13177563 -389.30833 0 1363700 -389.30833 -389.30833 -0.16868605 -0.19945447 0.048019037 -0.35462273 -389.30833 0 1363800 -389.30833 -389.30833 0.00043373386 0.0059736997 -0.0080760523 0.0034035542 -389.30833 0 1363900 -389.30833 -389.30833 6.386383e-06 -0.00010558147 0.00019706323 -7.2322616e-05 -389.30833 0 1364000 -389.30833 -389.30833 -3.2462763e-06 4.2174194e-09 -6.6429904e-06 -3.100056e-06 -389.30833 0 1364100 -389.30833 -389.30833 -1.7057296e-08 -4.0389361e-08 2.2483786e-08 -3.3266311e-08 -389.30833 0 1364136 -389.30833 -389.30833 1.1543525e-08 7.7315721e-09 1.7188476e-08 9.7105268e-09 -389.30833 0 Loop time of 0.949297 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307242176 -389.308331931 -389.308331931 Force two-norm initial, final = 0.240078 2.67459e-11 Force max component initial, final = 0.19983 2.07223e-11 Final line search alpha, max atom move = 1 2.07223e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.813 | 0.813 | 0.813 | 0.0 | 85.64 Neigh | 0.026277 | 0.026277 | 0.026277 | 0.0 | 2.77 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 2.81 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.10 Other | | 0.08224 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1364136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364136 -389.24941 -389.24941 135.2893 99.419382 46.669894 259.77861 -389.24941 0 1364200 -389.25135 -389.25135 -25.097116 -46.568059 -7.4523349 -21.270955 -389.25135 0 1364300 -389.25146 -389.25146 -0.25221249 -0.21828679 -0.13337765 -0.40497302 -389.25146 0 1364400 -389.25146 -389.25146 0.33193625 0.30538643 0.34672785 0.34369448 -389.25146 0 1364500 -389.25146 -389.25146 0.00012239741 -0.0035527461 -0.001494521 0.0054144593 -389.25146 0 1364538 -389.25146 -389.25146 0.00015255809 0.0001523027 0.00015336662 0.00015200494 -389.25146 0 Loop time of 0.48057 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249409373 -389.251461888 -389.251461888 Force two-norm initial, final = 0.364022 9.55427e-07 Force max component initial, final = 0.313187 2.03092e-07 Final line search alpha, max atom move = 1 2.03092e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38573 | 0.38573 | 0.38573 | 0.0 | 80.27 Neigh | 0.040258 | 0.040258 | 0.040258 | 0.0 | 8.38 Comm | 0.014582 | 0.014582 | 0.014582 | 0.0 | 3.03 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.09 Other | | 0.03948 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1364538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364538 -389.18799 -389.18799 179.36226 145.96341 50.356504 341.76686 -389.18799 0 1364600 -389.191 -389.191 -3.0151065 -2.7901234 -4.8501196 -1.4050763 -389.191 0 1364700 -389.19112 -389.19112 -4.9456768 -1.9031645 -6.9479282 -5.9859377 -389.19112 0 1364800 -389.19114 -389.19114 -0.78099215 -0.73523482 -2.5649766 0.95723501 -389.19114 0 1364900 -389.19114 -389.19114 0.29101472 0.054210644 0.59381791 0.2250156 -389.19114 0 1365000 -389.19114 -389.19114 0.0047477946 0.00038092053 0.01000964 0.0038528237 -389.19114 0 1365100 -389.19114 -389.19114 -0.00018177219 -0.0015883382 0.00043507464 0.00060794696 -389.19114 0 1365200 -389.19114 -389.19114 -3.6638931e-08 -1.2278819e-06 2.4046861e-07 8.7749651e-07 -389.19114 0 1365211 -389.19114 -389.19114 8.4069525e-06 1.0620493e-05 8.3432959e-06 6.2570684e-06 -389.19114 0 Loop time of 0.754958 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187988316 -389.191138639 -389.191138639 Force two-norm initial, final = 0.476547 2.32028e-08 Force max component initial, final = 0.412151 1.28127e-08 Final line search alpha, max atom move = 1 1.28127e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61868 | 0.61868 | 0.61868 | 0.0 | 81.95 Neigh | 0.050941 | 0.050941 | 0.050941 | 0.0 | 6.75 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 3.01 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.09 Other | | 0.06176 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1365211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365211 -389.12995 -389.12995 215.28543 192.05278 49.676699 404.12683 -389.12995 0 1365300 -389.13404 -389.13404 -2.0325709 -0.98600806 -0.92090916 -4.1907955 -389.13404 0 1365400 -389.13408 -389.13408 2.5000245 2.071615 4.801379 0.62707956 -389.13408 0 1365500 -389.13409 -389.13409 1.9919436 2.9716903 4.6913648 -1.6872242 -389.13409 0 1365600 -389.13409 -389.13409 -0.17286153 0.082965612 -0.56824502 -0.033305178 -389.13409 0 1365700 -389.13409 -389.13409 0.42505629 0.345068 0.14694816 0.78315272 -389.13409 0 1365800 -389.13409 -389.13409 0.14186295 0.17346762 0.082770641 0.16935059 -389.13409 0 1365900 -389.13409 -389.13409 0.091409645 0.17105593 0.10229583 0.0008771754 -389.13409 0 1366000 -389.13409 -389.13409 -0.0035967341 -0.0033337992 -0.0036243397 -0.0038320636 -389.13409 0 1366100 -389.13409 -389.13409 -1.8888095e-05 -0.00010142252 9.8101968e-05 -5.3343738e-05 -389.13409 0 1366200 -389.13409 -389.13409 5.6462311e-06 4.9574927e-05 -2.9332014e-05 -3.3042205e-06 -389.13409 0 1366300 -389.13409 -389.13409 6.4460895e-09 -4.3943722e-08 3.8171239e-08 2.5110752e-08 -389.13409 0 1366364 -389.13409 -389.13409 5.8490597e-09 6.8398803e-09 9.3325775e-09 1.3747215e-09 -389.13409 0 Loop time of 1.29682 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129954125 -389.134094024 -389.134094024 Force two-norm initial, final = 0.566297 1.58251e-11 Force max component initial, final = 0.48755 1.12667e-11 Final line search alpha, max atom move = 1 1.12667e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 85.37 Neigh | 0.039976 | 0.039976 | 0.039976 | 0.0 | 3.08 Comm | 0.036295 | 0.036295 | 0.036295 | 0.0 | 2.80 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.10 Other | | 0.112 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 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 : 1366364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366364 -389.08128 -389.08128 237.38715 229.00642 44.790785 438.36423 -389.08128 0 1366400 -389.08549 -389.08549 -2.0903823 15.003557 -8.8806972 -12.394007 -389.08549 0 1366500 -389.08596 -389.08596 -4.2614073 -7.1174151 2.7824045 -8.4492114 -389.08596 0 1366600 -389.08596 -389.08596 -0.9682705 2.1971063 -2.725992 -2.3759258 -389.08596 0 1366700 -389.08597 -389.08597 -0.29531473 -0.62546053 -0.43395718 0.17347354 -389.08597 0 1366800 -389.08597 -389.08597 0.075044035 0.020091327 0.063808356 0.14123242 -389.08597 0 1366900 -389.08597 -389.08597 0.12956782 0.10562706 0.12698254 0.15609385 -389.08597 0 1367000 -389.08597 -389.08597 0.019503415 0.02098679 0.01441388 0.023109574 -389.08597 0 1367100 -389.08597 -389.08597 5.1901675e-06 -0.00060159903 9.9939726e-05 0.00051722981 -389.08597 0 1367200 -389.08597 -389.08597 -3.5032074e-07 7.5896475e-07 -1.3086628e-06 -5.0126416e-07 -389.08597 0 1367300 -389.08597 -389.08597 1.3312211e-08 2.4624789e-08 -2.1001163e-08 3.6313005e-08 -389.08597 0 1367318 -389.08597 -389.08597 3.2559021e-08 9.535624e-08 -1.941798e-08 2.1738801e-08 -389.08597 0 Loop time of 1.10833 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081277126 -389.085965866 -389.085965866 Force two-norm initial, final = 0.620112 1.22299e-10 Force max component initial, final = 0.529126 1.15152e-10 Final line search alpha, max atom move = 1 1.15152e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93788 | 0.93788 | 0.93788 | 0.0 | 84.62 Neigh | 0.040457 | 0.040457 | 0.040457 | 0.0 | 3.65 Comm | 0.031659 | 0.031659 | 0.031659 | 0.0 | 2.86 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.10 Other | | 0.09705 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 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 : 1367318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367318 -389.04557 -389.04557 240.80533 247.97687 36.81874 437.62037 -389.04557 0 1367400 -389.04996 -389.04996 2.9696112 5.8282275 2.4019055 0.67870068 -389.04996 0 1367500 -389.05007 -389.05007 -2.6312824 -2.0028177 -0.52921172 -5.3618178 -389.05007 0 1367600 -389.05007 -389.05007 -1.0793897 -2.1160436 -0.47719881 -0.64492661 -389.05007 0 1367700 -389.05007 -389.05007 1.6160056 2.1335946 1.3291325 1.3852897 -389.05007 0 1367800 -389.05007 -389.05007 0.43830121 0.72269438 0.36097407 0.23123519 -389.05007 0 1367900 -389.05007 -389.05007 0.88174995 0.69529924 0.80522335 1.1447273 -389.05007 0 1368000 -389.05007 -389.05007 0.078012259 0.09802935 0.14345653 -0.0074491007 -389.05007 0 1368100 -389.05007 -389.05007 7.3423025e-05 0.0075137097 0.0010832572 -0.0083766979 -389.05007 0 1368200 -389.05007 -389.05007 -0.01144286 -0.0094825054 -0.010811835 -0.014034239 -389.05007 0 1368300 -389.05007 -389.05007 3.5563892e-05 -6.1437609e-05 2.7348298e-05 0.00014078099 -389.05007 0 1368400 -389.05007 -389.05007 -2.4207591e-06 6.7151983e-06 1.0544122e-05 -2.4521598e-05 -389.05007 0 1368438 -389.05007 -389.05007 -6.8680244e-06 -4.0911936e-06 -7.6755594e-06 -8.8373201e-06 -389.05007 0 Loop time of 1.23498 on 1 procs for 1120 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045574404 -389.050073813 -389.050073813 Force two-norm initial, final = 0.62623 1.51358e-08 Force max component initial, final = 0.528542 1.06726e-08 Final line search alpha, max atom move = 1 1.06726e-08 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 84.85 Neigh | 0.043275 | 0.043275 | 0.043275 | 0.0 | 3.50 Comm | 0.035537 | 0.035537 | 0.035537 | 0.0 | 2.88 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.10 Other | | 0.1068 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1368438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368438 -389.02327 -389.02327 222.70951 241.80623 27.340107 398.98218 -389.02327 0 1368500 -389.02643 -389.02643 -94.061424 -46.604996 -111.52909 -124.05019 -389.02643 0 1368600 -389.02681 -389.02681 -0.36293399 -0.88091623 -0.49067749 0.28279174 -389.02681 0 1368700 -389.02681 -389.02681 -0.39362553 0.0014087172 -1.0114885 -0.17079678 -389.02681 0 1368800 -389.02681 -389.02681 -0.12609781 0.024309084 -0.24256541 -0.1600371 -389.02681 0 1368900 -389.02681 -389.02681 0.0034830978 0.036408794 -0.0048497997 -0.021109701 -389.02681 0 1369000 -389.02681 -389.02681 -0.0042184267 -0.089856721 0.023343459 0.053857982 -389.02681 0 1369100 -389.02681 -389.02681 0.0029949029 -0.069745605 0.12599128 -0.047260962 -389.02681 0 1369200 -389.02681 -389.02681 0.010066392 0.011717416 0.011123879 0.0073578814 -389.02681 0 1369300 -389.02681 -389.02681 5.1182506e-05 5.753928e-05 5.8867307e-05 3.7140933e-05 -389.02681 0 1369337 -389.02681 -389.02681 -7.7885803e-07 9.9408612e-07 6.7078414e-07 -4.0014443e-06 -389.02681 0 Loop time of 1.00084 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023274844 -389.026812678 -389.026812678 Force two-norm initial, final = 0.57768 6.23404e-09 Force max component initial, final = 0.482175 4.83553e-09 Final line search alpha, max atom move = 1 4.83553e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84807 | 0.84807 | 0.84807 | 0.0 | 84.74 Neigh | 0.037268 | 0.037268 | 0.037268 | 0.0 | 3.72 Comm | 0.028459 | 0.028459 | 0.028459 | 0.0 | 2.84 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.10 Other | | 0.08587 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 75 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 : 1369337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369337 -389.01199 -389.01199 183.48437 207.43754 17.640662 325.37491 -389.01199 0 1369400 -389.01405 -389.01405 20.655923 37.649268 37.753184 -13.434682 -389.01405 0 1369500 -389.01412 -389.01412 4.7068134 9.6988254 3.5447152 0.87689958 -389.01412 0 1369600 -389.01413 -389.01413 3.3044948 4.8312315 -0.46322711 5.5454799 -389.01413 0 1369700 -389.01414 -389.01414 13.355302 9.5158319 17.580981 12.969094 -389.01414 0 1369800 -389.01415 -389.01415 0.047985974 -0.094898496 -0.015171966 0.25402838 -389.01415 0 1369900 -389.01415 -389.01415 0.05315705 0.059491361 0.072196431 0.027783359 -389.01415 0 1370000 -389.01415 -389.01415 -0.051141567 -0.0669497 -0.055383189 -0.031091813 -389.01415 0 1370100 -389.01415 -389.01415 0.00016929673 -0.0027094895 -0.00066924019 0.0038866199 -389.01415 0 1370200 -389.01415 -389.01415 6.7811815e-06 9.427533e-06 4.4638246e-06 6.452187e-06 -389.01415 0 1370300 -389.01415 -389.01415 -1.9563007e-09 -1.6420054e-09 -1.7058611e-09 -2.5210355e-09 -389.01415 0 1370360 -389.01415 -389.01415 7.154653e-09 1.8191367e-08 2.3280347e-09 9.4455748e-10 -389.01415 0 Loop time of 1.13026 on 1 procs for 1023 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011992685 -389.014149406 -389.014149406 Force two-norm initial, final = 0.475668 2.80799e-11 Force max component initial, final = 0.393445 2.20035e-11 Final line search alpha, max atom move = 1 2.20035e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94106 | 0.94106 | 0.94106 | 0.0 | 83.26 Neigh | 0.060678 | 0.060678 | 0.060678 | 0.0 | 5.37 Comm | 0.032827 | 0.032827 | 0.032827 | 0.0 | 2.90 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.09 Other | | 0.09445 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 126 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 : 1370360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370360 -389.00815 -389.00815 129.24138 149.60763 8.8982667 229.21826 -389.00815 0 1370400 -389.00896 -389.00896 14.347338 11.703993 41.490716 -10.152695 -389.00896 0 1370500 -389.00907 -389.00907 0.18961346 2.6964137 -1.7224148 -0.40515852 -389.00907 0 1370600 -389.00907 -389.00907 0.65564857 0.86715058 0.82029809 0.27949704 -389.00907 0 1370700 -389.00907 -389.00907 0.022826786 0.026847956 -0.010936603 0.052569003 -389.00907 0 1370800 -389.00907 -389.00907 0.047631191 0.053831343 0.042459746 0.046602486 -389.00907 0 1370900 -389.00907 -389.00907 -0.0029479376 0.00084649919 -0.012024426 0.0023341142 -389.00907 0 1371000 -389.00907 -389.00907 -8.5416253e-05 -9.7536179e-05 9.0512853e-05 -0.00024922543 -389.00907 0 1371072 -389.00907 -389.00907 -6.275646e-09 -4.5490632e-07 3.9858361e-07 3.7495772e-08 -389.00907 0 Loop time of 0.777778 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008150756 -389.009067835 -389.009067835 Force two-norm initial, final = 0.335828 6.94463e-09 Force max component initial, final = 0.2773 1.55088e-09 Final line search alpha, max atom move = 1 1.55088e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6617 | 0.6617 | 0.6617 | 0.0 | 85.08 Neigh | 0.026986 | 0.026986 | 0.026986 | 0.0 | 3.47 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 2.81 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.09 Other | | 0.06635 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1371072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371072 -389.00889 -389.00889 67.149525 76.636439 1.2878592 123.52428 -389.00889 0 1371100 -389.00904 -389.00904 3.2783108 2.9323987 3.2841431 3.6183904 -389.00904 0 1371200 -389.00907 -389.00907 0.054209662 0.063657352 0.41341516 -0.31444352 -389.00907 0 1371300 -389.00907 -389.00907 -0.045381419 0.030831823 -0.030947741 -0.13602834 -389.00907 0 1371400 -389.00907 -389.00907 -0.022797063 0.0081552606 -0.027521253 -0.049025198 -389.00907 0 1371500 -389.00907 -389.00907 0.0017109393 -0.0030646444 -0.019339668 0.02753713 -389.00907 0 1371600 -389.00907 -389.00907 0.00061714675 0.00059213224 0.00069771477 0.00056159324 -389.00907 0 1371700 -389.00907 -389.00907 1.8377177e-07 1.7104546e-06 -3.0582206e-06 1.8990813e-06 -389.00907 0 1371800 -389.00907 -389.00907 -2.3308947e-07 -2.2307812e-07 -2.797013e-07 -1.9648898e-07 -389.00907 0 1371835 -389.00907 -389.00907 -1.2965413e-08 2.750185e-08 -3.2796339e-08 -3.3601751e-08 -389.00907 0 Loop time of 0.80435 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 = -389.008894284 -389.009069031 -389.009069031 Force two-norm initial, final = 0.177031 7.33742e-11 Force max component initial, final = 0.149481 4.0662e-11 Final line search alpha, max atom move = 1 4.0662e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68992 | 0.68992 | 0.68992 | 0.0 | 85.77 Neigh | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.73 Comm | 0.022412 | 0.022412 | 0.022412 | 0.0 | 2.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.06911 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1371835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371835 -389.01287 -389.01287 1.6114246 -3.916793 -5.4210455 14.172112 -389.01287 0 1371900 -389.0129 -389.0129 0.071716234 0.21444665 -0.13627404 0.1369761 -389.0129 0 1372000 -389.0129 -389.0129 0.059958164 0.010596945 0.22801817 -0.058740621 -389.0129 0 1372100 -389.0129 -389.0129 -0.20926361 -0.14642708 -0.27719651 -0.20416726 -389.0129 0 1372200 -389.0129 -389.0129 -0.0021448243 0.035850358 -0.024436592 -0.017848238 -389.0129 0 1372282 -389.0129 -389.0129 -1.9104078e-05 1.8342516e-05 0.0010533117 -0.0011289665 -389.0129 0 Loop time of 0.49516 on 1 procs for 447 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012865226 -389.012900882 -389.012900882 Force two-norm initial, final = 0.026954 1.91993e-06 Force max component initial, final = 0.0171527 1.36637e-06 Final line search alpha, max atom move = 1 1.36637e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43085 | 0.43085 | 0.43085 | 0.0 | 87.01 Neigh | 0.0051112 | 0.0051112 | 0.0051112 | 0.0 | 1.03 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 2.75 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.10 Other | | 0.045 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1372282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372282 -389.02026 -389.02026 -62.778539 -83.178895 -10.639406 -94.517317 -389.02026 0 1372300 -389.02064 -389.02064 2.9400285 -0.52862328 18.177614 -8.8289051 -389.02064 0 1372400 -389.02074 -389.02074 -1.2849107 1.2213616 -8.3441498 3.2680562 -389.02074 0 1372500 -389.02074 -389.02074 -0.038005431 0.015612757 0.011680386 -0.14130944 -389.02074 0 1372600 -389.02074 -389.02074 -0.016516643 -0.024210374 -0.021019054 -0.0043205015 -389.02074 0 1372700 -389.02074 -389.02074 0.052673743 0.062559934 0.047074164 0.04838713 -389.02074 0 1372800 -389.02074 -389.02074 -0.0004310817 -0.00044693199 -0.00049279619 -0.00035351692 -389.02074 0 1372900 -389.02074 -389.02074 1.591317e-06 -8.1868691e-06 1.6133267e-05 -3.1724471e-06 -389.02074 0 1372933 -389.02074 -389.02074 1.4148213e-07 -5.4684887e-06 -7.1907521e-06 1.3083687e-05 -389.02074 0 Loop time of 0.695443 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020261394 -389.020743084 -389.020743084 Force two-norm initial, final = 0.161647 2.5766e-08 Force max component initial, final = 0.114393 1.58347e-08 Final line search alpha, max atom move = 1 1.58347e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 85.27 Neigh | 0.02208 | 0.02208 | 0.02208 | 0.0 | 3.17 Comm | 0.019716 | 0.019716 | 0.019716 | 0.0 | 2.83 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.10 Other | | 0.05984 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1372933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372933 -389.03268 -389.03268 -122.11408 -153.52259 -15.233496 -197.58615 -389.03268 0 1373000 -389.03404 -389.03404 -2.4908358 -7.3629357 0.33132672 -0.44089832 -389.03404 0 1373100 -389.03408 -389.03408 0.15726813 0.1710913 0.25120329 0.049509815 -389.03408 0 1373200 -389.03408 -389.03408 0.30874363 0.16575203 0.75485088 0.0056279778 -389.03408 0 1373300 -389.03408 -389.03408 0.027233468 0.024090796 0.033927194 0.023682414 -389.03408 0 1373400 -389.03408 -389.03408 0.00026175362 0.0027889903 -0.00016576086 -0.0018379686 -389.03408 0 1373500 -389.03408 -389.03408 0.00019244474 0.00019627229 0.00019083117 0.00019023077 -389.03408 0 1373600 -389.03408 -389.03408 5.3536534e-06 -1.9657257e-05 3.3728164e-06 3.2345401e-05 -389.03408 0 1373700 -389.03408 -389.03408 -2.2142167e-08 -3.5248491e-08 -1.8123439e-08 -1.305457e-08 -389.03408 0 1373782 -389.03408 -389.03408 -9.2613387e-09 -8.3568205e-09 -7.8866355e-09 -1.154056e-08 -389.03408 0 Loop time of 0.934691 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032677204 -389.034083997 -389.034083997 Force two-norm initial, final = 0.314871 2.16168e-11 Force max component initial, final = 0.239093 1.39646e-11 Final line search alpha, max atom move = 1 1.39646e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78422 | 0.78422 | 0.78422 | 0.0 | 83.90 Neigh | 0.042718 | 0.042718 | 0.042718 | 0.0 | 4.57 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 2.90 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.09 Other | | 0.07962 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1373782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373782 -389.05261 -389.05261 -172.91686 -208.31505 -20.500453 -289.93507 -389.05261 0 1373800 -389.05468 -389.05468 -116.25171 -99.298254 -64.562115 -184.89475 -389.05468 0 1373900 -389.0552 -389.0552 35.834118 19.869136 38.16464 49.468579 -389.0552 0 1374000 -389.05521 -389.05521 -0.56385869 -0.61427123 -0.68876161 -0.38854322 -389.05521 0 1374100 -389.05521 -389.05521 -0.11132152 -0.20440832 -0.103665 -0.025891261 -389.05521 0 1374200 -389.05521 -389.05521 0.16364211 0.18303058 0.150627 0.15726876 -389.05521 0 1374300 -389.05521 -389.05521 0.015787949 -0.0084927612 0.058725984 -0.002869377 -389.05521 0 1374338 -389.05521 -389.05521 0.016509452 -0.0066682378 0.025766848 0.030429746 -389.05521 0 Loop time of 0.636838 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052609411 -389.05521217 -389.05521217 Force two-norm initial, final = 0.447183 6.96347e-05 Force max component initial, final = 0.35073 3.68098e-05 Final line search alpha, max atom move = 1 3.68098e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5358 | 0.5358 | 0.5358 | 0.0 | 84.13 Neigh | 0.025602 | 0.025602 | 0.025602 | 0.0 | 4.02 Comm | 0.018553 | 0.018553 | 0.018553 | 0.0 | 2.91 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05614 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1374338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374338 -389.08254 -389.08254 -212.2413 -242.52627 -27.10363 -367.09401 -389.08254 0 1374400 -389.08617 -389.08617 -8.1980761 -1.428302 -15.184717 -7.9812089 -389.08617 0 1374500 -389.08629 -389.08629 -2.2117718 -5.3269683 -0.84243395 -0.46591306 -389.08629 0 1374600 -389.08629 -389.08629 -1.2171413 -0.24129506 -1.2352513 -2.1748774 -389.08629 0 1374700 -389.08629 -389.08629 -0.29308454 -0.21075786 -0.34341639 -0.32507937 -389.08629 0 1374800 -389.08629 -389.08629 -0.0019350354 0.00045178501 -0.016836841 0.01057995 -389.08629 0 1374900 -389.08629 -389.08629 0.0079171545 0.0082950094 0.0058635876 0.0095928665 -389.08629 0 1375000 -389.08629 -389.08629 0.00076943317 0.00022260132 0.00089465746 0.0011910407 -389.08629 0 1375100 -389.08629 -389.08629 -1.1864204e-06 -7.9435818e-05 0.0001280735 -5.2196944e-05 -389.08629 0 1375200 -389.08629 -389.08629 -5.7084663e-08 -3.8982936e-08 -5.6579515e-08 -7.5691537e-08 -389.08629 0 1375221 -389.08629 -389.08629 5.5996206e-08 1.1873823e-07 5.5499089e-09 4.3700478e-08 -389.08629 0 Loop time of 0.963643 on 1 procs for 883 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 = -389.082539542 -389.086294267 -389.086294267 Force two-norm initial, final = 0.550359 1.53418e-10 Force max component initial, final = 0.443874 1.43527e-10 Final line search alpha, max atom move = 1 1.43527e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81342 | 0.81342 | 0.81342 | 0.0 | 84.41 Neigh | 0.038366 | 0.038366 | 0.038366 | 0.0 | 3.98 Comm | 0.027521 | 0.027521 | 0.027521 | 0.0 | 2.86 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.10 Other | | 0.08319 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 72 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 : 1375221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375221 -389.12372 -389.12372 -236.88296 -252.4976 -34.804681 -423.34661 -389.12372 0 1375300 -389.12809 -389.12809 -1.3577477 -1.2472049 2.9891303 -5.8151685 -389.12809 0 1375400 -389.12822 -389.12822 -0.28074602 0.30871912 -1.9104138 0.75945662 -389.12822 0 1375500 -389.12822 -389.12822 -0.19858404 -0.013589186 -0.25744549 -0.32471745 -389.12822 0 1375600 -389.12822 -389.12822 0.025985661 -0.14693576 0.24272584 -0.017833102 -389.12822 0 1375700 -389.12822 -389.12822 -0.00011042208 0.0045496512 -0.010723872 0.0058429543 -389.12822 0 1375800 -389.12822 -389.12822 7.3782867e-05 5.9997067e-05 8.405127e-05 7.7300266e-05 -389.12822 0 1375900 -389.12822 -389.12822 3.5776502e-08 -2.1679838e-07 4.302868e-07 -1.0615891e-07 -389.12822 0 1376000 -389.12822 -389.12822 1.2677571e-08 -3.2166457e-09 1.345666e-08 2.7792699e-08 -389.12822 0 1376100 -389.12822 -389.12822 6.6752827e-09 6.8253465e-09 6.1673239e-09 7.0331778e-09 -389.12822 0 1376133 -389.12822 -389.12822 2.8901365e-09 2.4809735e-09 3.0646099e-09 3.124826e-09 -389.12822 0 Loop time of 0.998508 on 1 procs for 912 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123724109 -389.128224267 -389.128224267 Force two-norm initial, final = 0.616494 6.45816e-12 Force max component initial, final = 0.511625 3.77651e-12 Final line search alpha, max atom move = 1 3.77651e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84419 | 0.84419 | 0.84419 | 0.0 | 84.54 Neigh | 0.038208 | 0.038208 | 0.038208 | 0.0 | 3.83 Comm | 0.02875 | 0.02875 | 0.02875 | 0.0 | 2.88 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.08616 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 77 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 : 1376133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376133 -389.17507 -389.17507 -243.26975 -237.64679 -41.049809 -451.11265 -389.17507 0 1376200 -389.17953 -389.17953 -19.960153 10.875648 -52.198492 -18.557614 -389.17953 0 1376300 -389.17964 -389.17964 0.76681369 2.6072623 -0.19997702 -0.10684417 -389.17964 0 1376400 -389.17964 -389.17964 0.29846665 1.0303822 0.33005946 -0.46504166 -389.17964 0 1376500 -389.17964 -389.17964 -0.001331981 0.0010361946 0.00053453473 -0.0055666725 -389.17964 0 1376600 -389.17964 -389.17964 2.5851942e-06 8.6840674e-07 2.6531146e-06 4.2340611e-06 -389.17964 0 1376700 -389.17964 -389.17964 -1.0073748e-09 6.2359959e-09 -6.9867469e-09 -2.2713734e-09 -389.17964 0 1376758 -389.17964 -389.17964 1.8184244e-09 3.4420255e-10 -1.9065172e-09 7.0175877e-09 -389.17964 0 Loop time of 0.671584 on 1 procs for 625 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 = -389.175072175 -389.179642871 -389.179642871 Force two-norm initial, final = 0.63786 9.67192e-12 Force max component initial, final = 0.544877 8.47665e-12 Final line search alpha, max atom move = 1 8.47665e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56686 | 0.56686 | 0.56686 | 0.0 | 84.41 Neigh | 0.027478 | 0.027478 | 0.027478 | 0.0 | 4.09 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 2.89 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.10 Other | | 0.05701 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 51 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 : 1376758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376758 -389.23268 -389.23268 -231.53599 -203.32629 -43.689586 -447.5921 -389.23268 0 1376800 -389.23632 -389.23632 -2.275955 -0.99179532 -3.605964 -2.2301055 -389.23632 0 1376900 -389.23667 -389.23667 1.9352658 4.5756088 -3.5028668 4.7330555 -389.23667 0 1377000 -389.23667 -389.23667 -0.0060316844 0.033364411 -0.16823902 0.11677955 -389.23667 0 1377100 -389.23667 -389.23667 -0.024321399 -0.032469787 -0.0074602852 -0.033034124 -389.23667 0 1377200 -389.23667 -389.23667 0.029406405 0.025686776 0.02894255 0.03358989 -389.23667 0 1377300 -389.23667 -389.23667 0.00010416018 -0.0024497791 0.0029425586 -0.00018029902 -389.23667 0 1377400 -389.23667 -389.23667 -1.061067e-05 -1.617788e-05 1.8865688e-06 -1.7540698e-05 -389.23667 0 1377500 -389.23667 -389.23667 -4.8891746e-07 -6.5130049e-07 -3.7347624e-07 -4.4197566e-07 -389.23667 0 1377588 -389.23667 -389.23667 1.799999e-08 6.3800925e-09 9.0682455e-09 3.8551632e-08 -389.23667 0 Loop time of 0.920648 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232680368 -389.236674041 -389.236674041 Force two-norm initial, final = 0.614949 5.62561e-11 Force max component initial, final = 0.54033 4.65434e-11 Final line search alpha, max atom move = 1 4.65434e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77312 | 0.77312 | 0.77312 | 0.0 | 83.98 Neigh | 0.03981 | 0.03981 | 0.03981 | 0.0 | 4.32 Comm | 0.026935 | 0.026935 | 0.026935 | 0.0 | 2.93 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.10 Other | | 0.07968 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377588 -389.29056 -389.29056 -205.95271 -159.89738 -42.015893 -415.94485 -389.29056 0 1377600 -389.29273 -389.29273 -22.540481 -20.238211 -20.390677 -26.992554 -389.29273 0 1377700 -389.29358 -389.29358 -21.154142 -18.994681 -35.493923 -8.9738218 -389.29358 0 1377800 -389.29359 -389.29359 -1.637106 -1.6761407 -2.3249942 -0.91018301 -389.29359 0 1377900 -389.29359 -389.29359 -0.54280057 -0.3094382 -0.69202818 -0.62693532 -389.29359 0 1378000 -389.29359 -389.29359 -0.1450427 -0.15064223 -0.18113011 -0.10335576 -389.29359 0 1378100 -389.29359 -389.29359 -0.094639378 -0.079323731 -0.047361319 -0.15723308 -389.29359 0 1378200 -389.29359 -389.29359 0.10874626 0.10769489 0.099373881 0.11917 -389.29359 0 1378300 -389.29359 -389.29359 -0.29443895 -0.21583076 -0.34880731 -0.31867877 -389.29359 0 1378400 -389.29359 -389.29359 -6.3000742e-05 -0.00052106506 -0.00048324756 0.00081531038 -389.29359 0 1378461 -389.29359 -389.29359 -0.00032542193 -0.00026911639 -0.00055906899 -0.0001480804 -389.29359 0 Loop time of 0.981917 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290562052 -389.293591416 -389.293591416 Force two-norm initial, final = 0.556673 7.85153e-07 Force max component initial, final = 0.501881 6.74226e-07 Final line search alpha, max atom move = 1 6.74226e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81588 | 0.81588 | 0.81588 | 0.0 | 83.09 Neigh | 0.052146 | 0.052146 | 0.052146 | 0.0 | 5.31 Comm | 0.028821 | 0.028821 | 0.028821 | 0.0 | 2.94 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.10 Other | | 0.0839 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1378461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378461 -389.34199 -389.34199 -171.2435 -116.47468 -35.820863 -361.43495 -389.34199 0 1378500 -389.34378 -389.34378 -39.30295 -76.890432 -65.137714 24.119298 -389.34378 0 1378600 -389.34396 -389.34396 -7.0473239 -7.62129 -3.8657841 -9.6548976 -389.34396 0 1378700 -389.34396 -389.34396 0.88758167 0.67129098 -0.024456387 2.0159104 -389.34396 0 1378800 -389.34396 -389.34396 0.59643709 1.6352333 -0.16444421 0.31852217 -389.34396 0 1378900 -389.34396 -389.34396 -0.31099537 -0.41977225 -0.33935892 -0.17385495 -389.34396 0 1379000 -389.34396 -389.34396 -0.039168515 -0.039397352 -0.038561742 -0.039546451 -389.34396 0 1379100 -389.34396 -389.34396 -0.014393981 -0.041625138 -0.010467842 0.0089110374 -389.34396 0 1379200 -389.34396 -389.34396 0.0020830161 0.0022658672 0.0019810662 0.0020021148 -389.34396 0 1379300 -389.34396 -389.34396 -1.0537267e-08 3.7352144e-07 -2.2397085e-07 -1.8116239e-07 -389.34396 0 1379364 -389.34396 -389.34396 -1.5540669e-09 -1.5280488e-08 6.9697365e-09 3.6485508e-09 -389.34396 0 Loop time of 0.986529 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341989454 -389.343961993 -389.343961993 Force two-norm initial, final = 0.472687 2.67623e-11 Force max component initial, final = 0.435931 1.84232e-11 Final line search alpha, max atom move = 1 1.84232e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83944 | 0.83944 | 0.83944 | 0.0 | 85.09 Neigh | 0.031497 | 0.031497 | 0.031497 | 0.0 | 3.19 Comm | 0.028218 | 0.028218 | 0.028218 | 0.0 | 2.86 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.10 Other | | 0.08616 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1379364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379364 -389.38082 -389.38082 -131.05386 -77.897155 -25.456356 -289.80808 -389.38082 0 1379400 -389.38175 -389.38175 15.587221 9.1428247 12.03765 25.581189 -389.38175 0 1379500 -389.38187 -389.38187 1.6333793 2.4478857 1.7207744 0.73147785 -389.38187 0 1379600 -389.38187 -389.38187 -0.59483042 -0.54464564 -0.65841194 -0.58143369 -389.38187 0 1379700 -389.38187 -389.38187 -0.040284761 -0.0540711 -0.02920673 -0.037576454 -389.38187 0 1379800 -389.38187 -389.38187 1.1293936e-05 6.4725216e-06 5.1679692e-06 2.2241318e-05 -389.38187 0 1379900 -389.38187 -389.38187 -1.5575562e-07 -2.1158089e-07 -5.0754445e-08 -2.0493152e-07 -389.38187 0 1379961 -389.38187 -389.38187 -7.8552268e-09 -1.5477349e-08 -2.1026601e-08 1.293827e-08 -389.38187 0 Loop time of 0.636251 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380824492 -389.381871534 -389.381871534 Force two-norm initial, final = 0.370976 3.6106e-11 Force max component initial, final = 0.349429 2.53447e-11 Final line search alpha, max atom move = 1 2.53447e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53201 | 0.53201 | 0.53201 | 0.0 | 83.62 Neigh | 0.031696 | 0.031696 | 0.031696 | 0.0 | 4.98 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 2.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.05335 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 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 : 1379961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379961 -389.4025 -389.4025 -89.251124 -49.027832 -12.528 -206.19754 -389.4025 0 1380000 -389.40286 -389.40286 -6.5088811 -8.2953447 -3.9626431 -7.2686556 -389.40286 0 1380100 -389.40289 -389.40289 -1.699173 -0.33543012 -3.8336184 -0.92847048 -389.40289 0 1380200 -389.40289 -389.40289 -0.70487355 -1.0424479 -1.3163908 0.24421805 -389.40289 0 1380300 -389.40289 -389.40289 -0.22200425 -0.32746571 -0.4702249 0.13167786 -389.40289 0 1380346 -389.40289 -389.40289 -0.0008855006 0.0035754758 -0.010571783 0.0043398049 -389.40289 0 Loop time of 0.435941 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402496313 -389.402887643 -389.402887643 Force two-norm initial, final = 0.259064 2.49541e-05 Force max component initial, final = 0.248559 1.2741e-05 Final line search alpha, max atom move = 1 1.2741e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35988 | 0.35988 | 0.35988 | 0.0 | 82.55 Neigh | 0.025212 | 0.025212 | 0.025212 | 0.0 | 5.78 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 2.99 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.09 Other | | 0.03734 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1380346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380346 -389.40444 -389.40444 -44.767502 -25.17957 1.4832618 -110.6062 -389.40444 0 1380400 -389.4045 -389.4045 -7.8428683 -1.3051166 -12.999226 -9.2242626 -389.4045 0 1380500 -389.40451 -389.40451 -1.4874879 -3.2642792 -1.2066073 0.0084226789 -389.40451 0 1380600 -389.40451 -389.40451 -1.3890567 -0.36503677 -2.4683377 -1.3337957 -389.40451 0 1380700 -389.40451 -389.40451 -1.0161518 0.71726185 -2.4009446 -1.3647727 -389.40451 0 1380800 -389.40451 -389.40451 0.0026795739 0.0012666491 0.00089305411 0.0058790184 -389.40451 0 1380900 -389.40451 -389.40451 0.0046079955 0.0037088284 0.0093966795 0.00071847866 -389.40451 0 1381000 -389.40451 -389.40451 0.00019837213 0.00090164271 0.00017927866 -0.00048580497 -389.40451 0 1381100 -389.40451 -389.40451 -4.4325195e-06 6.0223744e-05 1.6315798e-05 -8.9837101e-05 -389.40451 0 1381169 -389.40451 -389.40451 -3.5414312e-08 -3.7021328e-08 -1.7853303e-08 -5.1368305e-08 -389.40451 0 Loop time of 0.879547 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 = -389.404443699 -389.404511272 -389.404511272 Force two-norm initial, final = 0.137383 1.09861e-10 Force max component initial, final = 0.133309 6.19159e-11 Final line search alpha, max atom move = 1 6.19159e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76329 | 0.76329 | 0.76329 | 0.0 | 86.78 Neigh | 0.012325 | 0.012325 | 0.012325 | 0.0 | 1.40 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.75 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.07865 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1381169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381169 -389.38621 -389.38621 3.2596818 2.0953106 15.445722 -7.761987 -389.38621 0 1381200 -389.38632 -389.38632 0.14647824 0.88324618 -0.27853977 -0.16527168 -389.38632 0 1381300 -389.38632 -389.38632 -0.00012589394 -0.00064692423 0.0012581009 -0.00098885853 -389.38632 0 1381373 -389.38632 -389.38632 6.5069478e-05 2.6566704e-05 4.5011057e-05 0.00012363067 -389.38632 0 Loop time of 0.207644 on 1 procs for 204 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386205295 -389.386324132 -389.386324132 Force two-norm initial, final = 0.0465117 4.21189e-07 Force max component initial, final = 0.0186147 1.48999e-07 Final line search alpha, max atom move = 1 1.48999e-07 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17681 | 0.17681 | 0.17681 | 0.0 | 85.15 Neigh | 0.0069809 | 0.0069809 | 0.0069809 | 0.0 | 3.36 Comm | 0.0059483 | 0.0059483 | 0.0059483 | 0.0 | 2.86 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.10 Other | | 0.01766 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1381373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381373 -389.34969 -389.34969 52.218237 33.663624 27.649208 95.341879 -389.34969 0 1381400 -389.3502 -389.3502 -1.2668097 3.8320417 0.68161396 -8.3140849 -389.3502 0 1381500 -389.35023 -389.35023 0.082743088 0.1096111 -0.30409434 0.4427125 -389.35023 0 1381600 -389.35023 -389.35023 -0.019515638 -0.021902338 -0.021571275 -0.015073301 -389.35023 0 1381700 -389.35023 -389.35023 -2.3692805e-05 -2.7009874e-05 -3.3724949e-06 -4.0696045e-05 -389.35023 0 1381800 -389.35023 -389.35023 -1.5047127e-07 -1.3895252e-07 -1.4853795e-07 -1.6392333e-07 -389.35023 0 1381900 -389.35023 -389.35023 -6.4779763e-09 4.2457077e-09 -8.1096016e-09 -1.5570035e-08 -389.35023 0 1381906 -389.35023 -389.35023 -2.7524369e-09 -2.7325354e-09 -1.8768143e-09 -3.6479609e-09 -389.35023 0 Loop time of 0.592674 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 = -389.349692691 -389.350233591 -389.350233591 Force two-norm initial, final = 0.147756 8.12722e-12 Force max component initial, final = 0.114905 4.39641e-12 Final line search alpha, max atom move = 1 4.39641e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49538 | 0.49538 | 0.49538 | 0.0 | 83.58 Neigh | 0.028301 | 0.028301 | 0.028301 | 0.0 | 4.78 Comm | 0.017381 | 0.017381 | 0.017381 | 0.0 | 2.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.10 Other | | 0.05092 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1381906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381906 -389.2991 -389.2991 99.780128 68.990359 36.92547 193.42455 -389.2991 0 1382000 -389.30036 -389.30036 -0.6411579 0.13431765 -1.2820566 -0.77573476 -389.30036 0 1382100 -389.30037 -389.30037 0.4196721 0.53130511 0.31593114 0.41178005 -389.30037 0 1382200 -389.30037 -389.30037 0.027461824 0.05551618 0.028138878 -0.0012695849 -389.30037 0 1382300 -389.30037 -389.30037 0.00058943914 -0.0010067944 -0.00091884329 0.0036939551 -389.30037 0 1382400 -389.30037 -389.30037 -0.00019926834 -0.0013662026 -0.0033816166 0.0041500142 -389.30037 0 1382500 -389.30037 -389.30037 -3.8951832e-06 8.6198828e-07 0.00016181121 -0.00017435875 -389.30037 0 1382600 -389.30037 -389.30037 -1.0200399e-06 -2.2239343e-06 -1.4795164e-06 6.4333092e-07 -389.30037 0 1382700 -389.30037 -389.30037 6.5984945e-08 7.204096e-08 8.1677482e-08 4.4236395e-08 -389.30037 0 1382733 -389.30037 -389.30037 -1.1005234e-08 2.9873056e-08 -1.9213095e-08 -4.3675663e-08 -389.30037 0 Loop time of 0.8744 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299098475 -389.300374234 -389.300374234 Force two-norm initial, final = 0.273607 7.191e-11 Force max component initial, final = 0.233139 5.26404e-11 Final line search alpha, max atom move = 1 5.26404e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74625 | 0.74625 | 0.74625 | 0.0 | 85.34 Neigh | 0.026746 | 0.026746 | 0.026746 | 0.0 | 3.06 Comm | 0.024903 | 0.024903 | 0.024903 | 0.0 | 2.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.09 Other | | 0.07551 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1382733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382733 -389.24032 -389.24032 146.00973 111.88289 43.063266 283.08304 -389.24032 0 1382800 -389.24248 -389.24248 -13.919687 -18.430501 -12.114006 -11.214554 -389.24248 0 1382900 -389.24254 -389.24254 0.718377 0.077013895 -0.060643064 2.1387602 -389.24254 0 1383000 -389.24255 -389.24255 2.3184943 2.6795567 2.1281571 2.1477691 -389.24255 0 1383100 -389.24255 -389.24255 -0.011360983 -0.021281849 -0.0042203084 -0.0085807898 -389.24255 0 1383200 -389.24255 -389.24255 0.0057887909 0.1051839 -0.14467881 0.056861288 -389.24255 0 1383300 -389.24255 -389.24255 0.41164114 0.46668513 0.36435954 0.40387874 -389.24255 0 1383400 -389.24255 -389.24255 -0.0070058594 -0.046153214 0.033911223 -0.0087755877 -389.24255 0 1383500 -389.24255 -389.24255 4.404793e-05 -0.00029911137 0.0011433418 -0.00071208666 -389.24255 0 1383600 -389.24255 -389.24255 -5.8013236e-06 -0.00010254736 -5.6867585e-05 0.00014201098 -389.24255 0 1383700 -389.24255 -389.24255 3.9155934e-07 4.158825e-07 3.6253854e-07 3.96257e-07 -389.24255 0 1383800 -389.24255 -389.24255 1.0758729e-09 2.3701778e-09 2.080149e-09 -1.222708e-09 -389.24255 0 1383811 -389.24255 -389.24255 -1.9207299e-09 -3.4181179e-09 6.7195792e-10 -3.0160298e-09 -389.24255 0 Loop time of 1.24005 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240317644 -389.242545646 -389.242545646 Force two-norm initial, final = 0.393605 7.63767e-12 Force max component initial, final = 0.341277 4.12211e-12 Final line search alpha, max atom move = 1 4.12211e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 85.00 Neigh | 0.040191 | 0.040191 | 0.040191 | 0.0 | 3.24 Comm | 0.03515 | 0.03515 | 0.03515 | 0.0 | 2.83 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.10 Other | | 0.1091 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1383811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383811 -389.18011 -389.18011 187.10773 158.00966 45.323368 357.99015 -389.18011 0 1383900 -389.18324 -389.18324 -5.036064 -4.4891825 -6.3066613 -4.3123481 -389.18324 0 1384000 -389.18334 -389.18334 -1.1359345 0.010509385 -2.7569275 -0.66138531 -389.18334 0 1384100 -389.18334 -389.18334 -0.65652878 -0.96020677 0.092140436 -1.10152 -389.18334 0 1384200 -389.18334 -389.18334 0.042363879 0.068342114 0.006339054 0.052410469 -389.18334 0 1384300 -389.18334 -389.18334 0.078077865 0.07926862 0.16012764 -0.0051626657 -389.18334 0 1384400 -389.18334 -389.18334 0.044580233 0.046371234 0.039486473 0.047882993 -389.18334 0 1384500 -389.18334 -389.18334 0.026742669 0.030026668 0.028089927 0.022111412 -389.18334 0 1384600 -389.18334 -389.18334 -8.6514159e-06 7.6053573e-06 -1.1565454e-05 -2.1994151e-05 -389.18334 0 1384700 -389.18334 -389.18334 1.6272439e-07 -5.0341933e-07 1.4444532e-06 -4.5286074e-07 -389.18334 0 1384800 -389.18334 -389.18334 8.1566391e-09 -5.8386126e-09 8.337248e-09 2.1971282e-08 -389.18334 0 1384814 -389.18334 -389.18334 4.8767665e-08 6.9399317e-08 2.1034203e-08 5.5869476e-08 -389.18334 0 Loop time of 1.0929 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18011215 -389.18334117 -389.18334117 Force two-norm initial, final = 0.497799 1.12809e-10 Force max component initial, final = 0.431718 8.37239e-11 Final line search alpha, max atom move = 1 8.37239e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92956 | 0.92956 | 0.92956 | 0.0 | 85.05 Neigh | 0.035961 | 0.035961 | 0.035961 | 0.0 | 3.29 Comm | 0.030891 | 0.030891 | 0.030891 | 0.0 | 2.83 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.10 Other | | 0.09522 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1384814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384814 -389.22693 -389.22693 -195.80637 -73.243621 -136.21532 -377.96016 -389.22693 0 1384900 -389.22937 -389.22937 1.9581966 -7.4446499 0.48781628 12.831423 -389.22937 0 1385000 -389.22946 -389.22946 -2.4290231 -1.0877923 -3.1706462 -3.0286308 -389.22946 0 1385100 -389.22946 -389.22946 0.15704206 0.19578803 -0.052891988 0.32823015 -389.22946 0 1385200 -389.22946 -389.22946 -0.0048415657 -0.0054698841 -0.0047145104 -0.0043403027 -389.22946 0 1385300 -389.22946 -389.22946 -0.0004465066 -0.00031826093 -0.0006340676 -0.00038719127 -389.22946 0 1385400 -389.22946 -389.22946 -4.7191839e-08 7.9589806e-08 -1.9288592e-07 -2.8279407e-08 -389.22946 0 1385500 -389.22946 -389.22946 1.0692258e-09 4.174667e-09 -1.4376628e-10 -8.2322341e-10 -389.22946 0 1385590 -389.22946 -389.22946 -8.4384981e-09 -2.2794968e-08 1.1530189e-08 -1.4050716e-08 -389.22946 0 Loop time of 0.862942 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226930141 -389.229457985 -389.229457985 Force two-norm initial, final = 0.506217 3.73859e-11 Force max component initial, final = 0.455992 2.7487e-11 Final line search alpha, max atom move = 1 2.7487e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71505 | 0.71505 | 0.71505 | 0.0 | 82.86 Neigh | 0.048596 | 0.048596 | 0.048596 | 0.0 | 5.63 Comm | 0.02559 | 0.02559 | 0.02559 | 0.0 | 2.97 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.07272 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 97 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 : 1385590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385590 -389.17078 -389.17078 197.83728 175.45198 37.104269 380.9556 -389.17078 0 1385600 -389.17297 -389.17297 51.217494 -31.261964 240.46543 -55.550982 -389.17297 0 1385700 -389.17396 -389.17396 -0.60057993 0.82642649 -2.0301535 -0.59801276 -389.17396 0 1385800 -389.17397 -389.17397 0.78513031 1.0022825 0.96146742 0.39164104 -389.17397 0 1385900 -389.17397 -389.17397 -0.00040626157 0.021497448 -0.0084487169 -0.014267516 -389.17397 0 1386000 -389.17397 -389.17397 0.00074097813 0.0012929099 -0.0010501797 0.0019802042 -389.17397 0 1386100 -389.17397 -389.17397 -7.7346948e-08 -7.069693e-08 -6.6182867e-08 -9.5161047e-08 -389.17397 0 1386200 -389.17397 -389.17397 3.9546492e-08 1.3730607e-08 5.3695919e-08 5.1212949e-08 -389.17397 0 1386266 -389.17397 -389.17397 6.8591526e-10 -1.849759e-12 1.0113947e-09 1.0482008e-09 -389.17397 0 Loop time of 0.750889 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 = -389.170775793 -389.173969309 -389.173969309 Force two-norm initial, final = 0.527114 3.4806e-12 Force max component initial, final = 0.459419 1.26396e-12 Final line search alpha, max atom move = 1 1.26396e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63055 | 0.63055 | 0.63055 | 0.0 | 83.97 Neigh | 0.032499 | 0.032499 | 0.032499 | 0.0 | 4.33 Comm | 0.021761 | 0.021761 | 0.021761 | 0.0 | 2.90 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.06518 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1386266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386266 -389.12245 -389.12245 216.43779 204.78045 33.698735 410.83418 -389.12245 0 1386300 -389.12556 -389.12556 -59.831038 -6.1739508 -121.962 -51.357161 -389.12556 0 1386400 -389.126 -389.126 1.3582755 1.8516652 1.0263994 1.1967619 -389.126 0 1386500 -389.126 -389.126 1.0348734 2.5472375 1.0062996 -0.44891699 -389.126 0 1386600 -389.126 -389.126 0.18890252 0.1684274 0.028679635 0.36960054 -389.126 0 1386700 -389.126 -389.126 -1.2845388 -1.2317992 -1.1911018 -1.4307153 -389.126 0 1386800 -389.126 -389.126 -0.00079445745 -0.0026001123 6.5881362e-05 0.00015085864 -389.126 0 1386900 -389.126 -389.126 -0.00029361082 -0.00021078133 -0.00040107953 -0.00026897161 -389.126 0 1387000 -389.126 -389.126 -1.6405914e-07 -3.1048616e-06 6.126417e-06 -3.5137328e-06 -389.126 0 1387100 -389.126 -389.126 2.2438998e-09 -8.6695288e-09 7.7033093e-09 7.6979189e-09 -389.126 0 1387200 -389.126 -389.126 4.7549444e-09 4.6206634e-09 -2.6339131e-10 9.9075612e-09 -389.126 0 1387235 -389.126 -389.126 -8.722899e-10 -3.8120496e-10 -1.238047e-09 -9.9761778e-10 -389.126 0 Loop time of 1.04675 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 = -389.122446353 -389.125999901 -389.125999901 Force two-norm initial, final = 0.572421 2.6158e-12 Force max component initial, final = 0.495669 1.49481e-12 Final line search alpha, max atom move = 1 1.49481e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89361 | 0.89361 | 0.89361 | 0.0 | 85.37 Neigh | 0.029937 | 0.029937 | 0.029937 | 0.0 | 2.86 Comm | 0.030091 | 0.030091 | 0.030091 | 0.0 | 2.87 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.10 Other | | 0.09188 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1387235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387235 -389.0855 -389.0855 217.6196 216.60434 28.32687 407.92758 -389.0855 0 1387300 -389.08866 -389.08866 -2.9060052 -1.8691209 -4.1118499 -2.7370449 -389.08866 0 1387400 -389.08884 -389.08884 0.80527716 -2.1107275 1.6767845 2.8497745 -389.08884 0 1387500 -389.08884 -389.08884 1.8487309 2.8398262 0.15462975 2.5517369 -389.08884 0 1387600 -389.08884 -389.08884 -0.67127304 -1.0852434 -2.7064147 1.777839 -389.08884 0 1387700 -389.08885 -389.08885 0.0035897706 0.34346228 -0.10536288 -0.22733009 -389.08885 0 1387800 -389.08885 -389.08885 0.00488287 0.004089161 0.0057834185 0.0047760306 -389.08885 0 1387859 -389.08885 -389.08885 -2.8306049e-05 -0.00036638476 0.00012578384 0.00015568277 -389.08885 0 Loop time of 0.692528 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085498052 -389.088845163 -389.088845163 Force two-norm initial, final = 0.572498 5.23135e-07 Force max component initial, final = 0.49241 4.4242e-07 Final line search alpha, max atom move = 1 4.4242e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58069 | 0.58069 | 0.58069 | 0.0 | 83.85 Neigh | 0.032048 | 0.032048 | 0.032048 | 0.0 | 4.63 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 2.90 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.10 Other | | 0.05893 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1387859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387859 -389.06084 -389.06084 199.19359 205.25172 22.249912 370.07913 -389.06084 0 1387900 -389.06304 -389.06304 7.1062705 8.2754429 6.5703578 6.4730106 -389.06304 0 1388000 -389.06338 -389.06338 2.3030139 0.2536088 1.9689799 4.686453 -389.06338 0 1388100 -389.0634 -389.0634 3.4964518 6.5280527 0.40422752 3.5570752 -389.0634 0 1388200 -389.0634 -389.0634 1.4237534 1.6056261 2.2496989 0.41593532 -389.0634 0 1388300 -389.06341 -389.06341 0.27424844 0.20334763 0.19667175 0.42272592 -389.06341 0 1388400 -389.06341 -389.06341 0.31341468 0.12794696 -0.027525098 0.83982218 -389.06341 0 1388500 -389.06341 -389.06341 0.64303336 0.52832579 1.290838 0.10993632 -389.06341 0 1388600 -389.06341 -389.06341 0.12914384 0.093373578 0.17070747 0.12335046 -389.06341 0 1388700 -389.06341 -389.06341 -0.0002221217 3.2181066e-05 0.00013964132 -0.00083818749 -389.06341 0 1388800 -389.06341 -389.06341 0.00010405476 -0.00027386921 -0.00012788308 0.00071391658 -389.06341 0 1388900 -389.06341 -389.06341 -2.9001825e-06 -2.5497672e-06 -2.076264e-06 -4.0745163e-06 -389.06341 0 1389000 -389.06341 -389.06341 5.6981661e-09 1.2431255e-08 1.3737644e-08 -9.0744008e-09 -389.06341 0 1389063 -389.06341 -389.06341 -3.0920851e-09 -4.6653467e-09 1.4285766e-09 -6.0394851e-09 -389.06341 0 Loop time of 1.3227 on 1 procs for 1204 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060838329 -389.063409845 -389.063409845 Force two-norm initial, final = 0.522005 1.00693e-11 Force max component initial, final = 0.446957 7.29357e-12 Final line search alpha, max atom move = 1 7.29357e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 85.18 Neigh | 0.042541 | 0.042541 | 0.042541 | 0.0 | 3.22 Comm | 0.037565 | 0.037565 | 0.037565 | 0.0 | 2.84 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.09 Other | | 0.1144 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 81 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 : 1389063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389063 -389.04709 -389.04709 161.47517 168.2751 16.214747 299.93567 -389.04709 0 1389100 -389.04839 -389.04839 14.337262 0.12576075 20.598297 22.28773 -389.04839 0 1389200 -389.04858 -389.04858 2.2766947 1.6308815 1.5155518 3.683651 -389.04858 0 1389300 -389.04858 -389.04858 3.0723621 2.5266164 0.25146957 6.4390004 -389.04858 0 1389400 -389.04859 -389.04859 1.0994501 2.0058078 0.88580295 0.40673943 -389.04859 0 1389500 -389.04859 -389.04859 -0.12494986 -0.47367728 0.15671307 -0.057885374 -389.04859 0 1389600 -389.04859 -389.04859 -0.083436877 -0.051264142 -0.12142014 -0.077626348 -389.04859 0 1389700 -389.04859 -389.04859 -0.070566495 -0.0099275078 -0.16238874 -0.039383237 -389.04859 0 1389800 -389.04859 -389.04859 0.00058727668 0.00085188661 0.0004147938 0.00049514965 -389.04859 0 1389900 -389.04859 -389.04859 -4.4303212e-09 -1.3843407e-08 -3.1384903e-08 3.1937347e-08 -389.04859 0 1390000 -389.04859 -389.04859 -4.7684375e-09 -1.5873987e-08 -1.8687281e-10 1.7555469e-09 -389.04859 0 1390001 -389.04859 -389.04859 3.5042727e-08 7.812049e-09 4.1922542e-08 5.539359e-08 -389.04859 0 Loop time of 1.01643 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047092336 -389.048592972 -389.048592972 Force two-norm initial, final = 0.422364 8.49704e-11 Force max component initial, final = 0.362418 6.69295e-11 Final line search alpha, max atom move = 1 6.69295e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86239 | 0.86239 | 0.86239 | 0.0 | 84.85 Neigh | 0.03707 | 0.03707 | 0.03707 | 0.0 | 3.65 Comm | 0.029017 | 0.029017 | 0.029017 | 0.0 | 2.85 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.10 Other | | 0.0867 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 81 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 : 1390001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390001 -389.04186 -389.04186 110.51406 110.79467 11.104997 209.64252 -389.04186 0 1390100 -389.04243 -389.04243 13.940718 22.703798 -3.7194616 22.837816 -389.04243 0 1390200 -389.04243 -389.04243 0.06640261 -0.0035281661 0.096908676 0.10582732 -389.04243 0 1390300 -389.04243 -389.04243 0.12456905 0.19603121 0.16434279 0.013333158 -389.04243 0 1390400 -389.04243 -389.04243 -0.12280554 -0.20428017 -0.47825992 0.31412347 -389.04243 0 1390500 -389.04243 -389.04243 -0.0018465964 -0.010967906 0.00032136235 0.0051067544 -389.04243 0 1390600 -389.04243 -389.04243 -0.0020451173 -0.045101182 -0.0058693846 0.044835214 -389.04243 0 1390700 -389.04243 -389.04243 -0.0058432184 -0.018093309 -0.0078712411 0.0084348948 -389.04243 0 1390800 -389.04243 -389.04243 -0.0015598123 -0.0025999882 -0.002218867 0.00013941845 -389.04243 0 1390900 -389.04243 -389.04243 -2.0859625e-05 -2.1763627e-05 -1.8641635e-05 -2.2173613e-05 -389.04243 0 1391000 -389.04243 -389.04243 -5.2443247e-08 -5.1832914e-08 -6.4334629e-08 -4.1162197e-08 -389.04243 0 1391035 -389.04243 -389.04243 4.2209595e-09 3.5360202e-09 4.9578866e-09 4.1689716e-09 -389.04243 0 Loop time of 1.14726 on 1 procs for 1034 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041861132 -389.042434544 -389.042434544 Force two-norm initial, final = 0.289697 1.11461e-11 Force max component initial, final = 0.253412 5.99528e-12 Final line search alpha, max atom move = 1 5.99528e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9819 | 0.9819 | 0.9819 | 0.0 | 85.59 Neigh | 0.030658 | 0.030658 | 0.030658 | 0.0 | 2.67 Comm | 0.032433 | 0.032433 | 0.032433 | 0.0 | 2.83 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.10 Other | | 0.1009 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1391035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391035 -389.04322 -389.04322 52.050726 39.957676 6.6265247 109.56798 -389.04322 0 1391100 -389.04329 -389.04329 -5.7514784 -10.667967 -12.825363 6.2388942 -389.04329 0 1391200 -389.0433 -389.0433 -1.3268729 -1.6387407 -1.4279981 -0.91387991 -389.0433 0 1391300 -389.0433 -389.0433 0.19218141 0.22956704 0.20223213 0.14474506 -389.0433 0 1391400 -389.0433 -389.0433 0.00044641074 0.00086192811 -0.003852108 0.0043294121 -389.0433 0 1391500 -389.0433 -389.0433 -2.3390968e-05 0.0016148251 -0.00046128775 -0.0012237103 -389.0433 0 1391600 -389.0433 -389.0433 3.6051029e-06 3.7620808e-06 4.3169384e-06 2.7362894e-06 -389.0433 0 1391700 -389.0433 -389.0433 -3.37217e-08 -3.9591844e-08 -1.7901636e-08 -4.367162e-08 -389.0433 0 1391800 -389.0433 -389.0433 1.6863887e-09 3.2302795e-09 2.0689488e-09 -2.4006204e-10 -389.0433 0 1391844 -389.0433 -389.0433 3.3370326e-09 3.3285517e-09 3.3877839e-09 3.2947622e-09 -389.0433 0 Loop time of 0.855711 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043224633 -389.043303295 -389.043303295 Force two-norm initial, final = 0.141748 1.05406e-11 Force max component initial, final = 0.132477 4.09674e-12 Final line search alpha, max atom move = 1 4.09674e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74512 | 0.74512 | 0.74512 | 0.0 | 87.08 Neigh | 0.012193 | 0.012193 | 0.012193 | 0.0 | 1.42 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 2.73 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.07398 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1391844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391844 -389.05038 -389.05038 -7.7759766 -33.934573 3.7766207 6.8300223 -389.05038 0 1391900 -389.05049 -389.05049 -0.57320239 -0.6375023 7.9324262 -9.0145311 -389.05049 0 1392000 -389.05049 -389.05049 0.15158288 0.21543726 0.091436788 0.14787457 -389.05049 0 1392100 -389.05049 -389.05049 -0.038834762 -0.055112913 -0.069440561 0.0080491885 -389.05049 0 1392200 -389.05049 -389.05049 0.0001440073 0.0017114093 -0.0012613863 -1.8001129e-05 -389.05049 0 1392261 -389.05049 -389.05049 7.1210774e-05 0.00032546327 0.00075799316 -0.00086982411 -389.05049 0 Loop time of 0.474577 on 1 procs for 417 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 = -389.050379197 -389.050491945 -389.050491945 Force two-norm initial, final = 0.0535647 1.50629e-06 Force max component initial, final = 0.0410338 1.05176e-06 Final line search alpha, max atom move = 1 1.05176e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40461 | 0.40461 | 0.40461 | 0.0 | 85.26 Neigh | 0.014114 | 0.014114 | 0.014114 | 0.0 | 2.97 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 2.84 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04184 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1392261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392261 -389.0637 -389.0637 -64.507093 -102.52895 2.3762602 -93.368592 -389.0637 0 1392300 -389.06428 -389.06428 -0.87133307 -0.05626482 -0.45352559 -2.1042088 -389.06428 0 1392400 -389.06432 -389.06432 -1.439831 -1.5367444 -1.5385616 -1.244187 -389.06432 0 1392500 -389.06432 -389.06432 -1.4680771 -1.2217217 -1.1736268 -2.0088829 -389.06432 0 1392600 -389.06432 -389.06432 -0.32484789 -0.31995598 -0.3549966 -0.2995911 -389.06432 0 1392700 -389.06432 -389.06432 -0.022076303 -0.27188643 0.054515665 0.15114185 -389.06432 0 1392800 -389.06432 -389.06432 0.00011468881 -0.00098693845 -0.00017911217 0.001510117 -389.06432 0 1392900 -389.06432 -389.06432 0.00019891715 0.0001884008 0.00021057035 0.00019778029 -389.06432 0 1393000 -389.06432 -389.06432 -1.5305821e-08 -4.493004e-07 -1.7142477e-06 2.1176306e-06 -389.06432 0 1393100 -389.06432 -389.06432 -7.1806229e-09 -3.2252934e-08 5.0616637e-08 -3.9905572e-08 -389.06432 0 1393104 -389.06432 -389.06432 -5.5212198e-08 -7.1631885e-08 -5.8642489e-08 -3.536222e-08 -389.06432 0 Loop time of 0.939619 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.063700723 -389.064317981 -389.064317981 Force two-norm initial, final = 0.179491 1.20728e-10 Force max component initial, final = 0.123972 8.66079e-11 Final line search alpha, max atom move = 1 8.66079e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80878 | 0.80878 | 0.80878 | 0.0 | 86.08 Neigh | 0.020778 | 0.020778 | 0.020778 | 0.0 | 2.21 Comm | 0.02612 | 0.02612 | 0.02612 | 0.0 | 2.78 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.10 Other | | 0.08284 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393104 -389.08435 -389.08435 -115.16996 -160.06636 0.80577652 -186.24928 -389.08435 0 1393200 -389.08574 -389.08574 10.820667 12.970315 6.4774558 13.01423 -389.08574 0 1393300 -389.08577 -389.08577 0.091511607 0.19175239 0.13032063 -0.047538195 -389.08577 0 1393400 -389.08577 -389.08577 -0.0022841888 -0.042870468 0.017563826 0.018454076 -389.08577 0 1393500 -389.08577 -389.08577 0.038587241 0.049199287 0.014697039 0.051865396 -389.08577 0 1393600 -389.08577 -389.08577 -0.00017719764 -0.00038974076 -0.00033030202 0.00018844985 -389.08577 0 1393700 -389.08577 -389.08577 -1.3094666e-07 -1.4009917e-07 -1.8147538e-07 -7.1265439e-08 -389.08577 0 1393800 -389.08577 -389.08577 1.0307069e-07 8.4102275e-08 1.1650244e-07 1.0860735e-07 -389.08577 0 1393841 -389.08577 -389.08577 -1.0607721e-08 -1.1656592e-08 -1.0923216e-08 -9.2433541e-09 -389.08577 0 Loop time of 0.789765 on 1 procs for 737 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 = -389.084349862 -389.085774273 -389.085774273 Force two-norm initial, final = 0.310817 2.30963e-11 Force max component initial, final = 0.22516 1.40902e-11 Final line search alpha, max atom move = 1 1.40902e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67368 | 0.67368 | 0.67368 | 0.0 | 85.30 Neigh | 0.024212 | 0.024212 | 0.024212 | 0.0 | 3.07 Comm | 0.0224 | 0.0224 | 0.0224 | 0.0 | 2.84 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.06857 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1393841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393841 -389.11357 -389.11357 -155.46692 -199.62904 -2.0229898 -264.74873 -389.11357 0 1393900 -389.11578 -389.11578 7.782829 23.432632 10.881072 -10.965218 -389.11578 0 1394000 -389.11584 -389.11584 1.5824479 3.8565308 -0.97309961 1.8639124 -389.11584 0 1394100 -389.11584 -389.11584 2.1717821 2.3247063 5.1292837 -0.93864385 -389.11584 0 1394200 -389.11584 -389.11584 0.51450595 0.30644973 0.63703155 0.60003658 -389.11584 0 1394300 -389.11585 -389.11585 0.0082345102 0.017481958 0.0069287313 0.00029284092 -389.11585 0 1394400 -389.11585 -389.11585 0.018805063 0.014142762 0.023163611 0.019108814 -389.11585 0 1394500 -389.11585 -389.11585 0.00034072807 0.00041012394 0.00016930898 0.00044275129 -389.11585 0 1394600 -389.11585 -389.11585 -2.6642517e-07 8.4463649e-06 8.3879867e-06 -1.7633627e-05 -389.11585 0 1394700 -389.11585 -389.11585 -9.2166675e-08 -1.1898791e-07 -8.1002126e-08 -7.6509993e-08 -389.11585 0 1394749 -389.11585 -389.11585 3.5277652e-09 -1.7741354e-09 5.2162566e-09 7.1411744e-09 -389.11585 0 Loop time of 1.02507 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113573035 -389.115845704 -389.115845704 Force two-norm initial, final = 0.416839 1.32596e-11 Force max component initial, final = 0.319964 8.63041e-12 Final line search alpha, max atom move = 1 8.63041e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86839 | 0.86839 | 0.86839 | 0.0 | 84.71 Neigh | 0.037266 | 0.037266 | 0.037266 | 0.0 | 3.64 Comm | 0.029202 | 0.029202 | 0.029202 | 0.0 | 2.85 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.10 Other | | 0.08899 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1394749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394749 -389.15178 -389.15178 -182.41543 -217.17547 -6.395256 -323.67557 -389.15178 0 1394800 -389.15453 -389.15453 -27.871073 -36.615862 -30.2523 -16.745056 -389.15453 0 1394900 -389.15466 -389.15466 -3.1023577 -4.0153688 -0.50856544 -4.7831388 -389.15466 0 1395000 -389.15467 -389.15467 -1.65329 -2.351085 -0.33580736 -2.2729776 -389.15467 0 1395100 -389.15467 -389.15467 -0.71546073 -0.33462545 -0.6268845 -1.1848722 -389.15467 0 1395200 -389.15467 -389.15467 0.11362424 0.12808153 0.10996008 0.10283111 -389.15467 0 1395256 -389.15467 -389.15467 0.0017793903 0.025784797 -0.029556776 0.0091101495 -389.15467 0 Loop time of 0.577978 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 = -389.151781526 -389.154666805 -389.154666805 Force two-norm initial, final = 0.488572 5.56791e-05 Force max component initial, final = 0.391032 3.56852e-05 Final line search alpha, max atom move = 1 3.56852e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48043 | 0.48043 | 0.48043 | 0.0 | 83.12 Neigh | 0.031419 | 0.031419 | 0.031419 | 0.0 | 5.44 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 2.91 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.09 Other | | 0.04866 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1395256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395256 -389.19774 -389.19774 -194.19768 -212.06142 -11.534275 -358.99734 -389.19774 0 1395300 -389.20063 -389.20063 62.295877 82.439344 48.407599 56.04069 -389.20063 0 1395400 -389.2008 -389.2008 -3.2310912 0.58092481 -3.0205347 -7.2536637 -389.2008 0 1395500 -389.20081 -389.20081 0.027493318 1.0291446 -0.56264578 -0.3840189 -389.20081 0 1395600 -389.20081 -389.20081 -0.0020230548 -0.0057036212 -0.040810143 0.0404446 -389.20081 0 1395700 -389.20081 -389.20081 -0.00052731555 0.00025186102 -0.00079490464 -0.001038903 -389.20081 0 1395800 -389.20081 -389.20081 -0.00026718508 -0.0003478586 -0.00031002009 -0.00014367655 -389.20081 0 1395900 -389.20081 -389.20081 6.1205323e-07 -1.1007613e-08 7.9259805e-07 1.0545692e-06 -389.20081 0 1396000 -389.20081 -389.20081 -6.8269175e-08 -7.6233541e-08 2.9235173e-08 -1.5780916e-07 -389.20081 0 1396059 -389.20081 -389.20081 4.4550984e-10 8.0457012e-10 1.0324769e-09 -5.0051753e-10 -389.20081 0 Loop time of 0.900232 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197735263 -389.200805992 -389.200805992 Force two-norm initial, final = 0.521711 3.63886e-12 Force max component initial, final = 0.433521 1.24604e-12 Final line search alpha, max atom move = 1 1.24604e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75944 | 0.75944 | 0.75944 | 0.0 | 84.36 Neigh | 0.036117 | 0.036117 | 0.036117 | 0.0 | 4.01 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 2.88 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.07771 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 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 : 1396059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396059 -389.24819 -389.24819 -189.59347 -187.22356 -14.827992 -366.72885 -389.24819 0 1396100 -389.25079 -389.25079 -4.9577461 11.262256 -75.183888 49.048394 -389.25079 0 1396200 -389.25097 -389.25097 0.38607849 0.64262964 0.72978413 -0.21417831 -389.25097 0 1396300 -389.25097 -389.25097 -0.39020539 -0.029589832 -0.64882295 -0.49220339 -389.25097 0 1396400 -389.25097 -389.25097 -0.3185868 -0.40727491 0.013159069 -0.56164454 -389.25097 0 1396500 -389.25097 -389.25097 0.077346443 0.093070328 0.056156119 0.082812882 -389.25097 0 1396600 -389.25097 -389.25097 -0.012097616 0.036395984 -0.0036597428 -0.06902909 -389.25097 0 1396700 -389.25097 -389.25097 -0.0014131861 -0.029642969 0.0083404242 0.017062986 -389.25097 0 1396800 -389.25097 -389.25097 -0.010137249 -0.0072911634 -0.0071245661 -0.015996017 -389.25097 0 1396900 -389.25097 -389.25097 -6.3015417e-07 5.4712547e-07 -1.5731194e-05 1.3293606e-05 -389.25097 0 1396975 -389.25097 -389.25097 7.7328815e-09 8.0380372e-09 7.3103524e-09 7.8502549e-09 -389.25097 0 Loop time of 0.993715 on 1 procs for 916 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248185931 -389.250973365 -389.250973365 Force two-norm initial, final = 0.514383 2.19933e-11 Force max component initial, final = 0.442669 9.69965e-12 Final line search alpha, max atom move = 1 9.69965e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85195 | 0.85195 | 0.85195 | 0.0 | 85.73 Neigh | 0.027042 | 0.027042 | 0.027042 | 0.0 | 2.72 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 2.81 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.10 Other | | 0.08564 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1396975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396975 -389.29817 -389.29817 -170.99587 -150.08421 -15.047157 -347.85625 -389.29817 0 1397000 -389.29999 -389.29999 -83.722958 -54.530021 -103.55747 -93.081385 -389.29999 0 1397100 -389.30033 -389.30033 -6.1429881 -4.0288476 -17.276383 2.8762661 -389.30033 0 1397200 -389.30034 -389.30034 -0.13339097 -0.21263658 -0.081846284 -0.10569005 -389.30034 0 1397300 -389.30034 -389.30034 0.00040819018 -0.015881163 0.010658923 0.0064468099 -389.30034 0 1397400 -389.30034 -389.30034 -3.7294377e-06 1.4909767e-05 -1.9889825e-05 -6.2082547e-06 -389.30034 0 1397500 -389.30034 -389.30034 -5.417748e-07 -5.1813814e-07 -4.9345763e-07 -6.1372862e-07 -389.30034 0 1397600 -389.30034 -389.30034 3.6199679e-09 6.1068435e-09 -6.4835001e-09 1.123656e-08 -389.30034 0 1397606 -389.30034 -389.30034 3.2924365e-08 1.9801982e-08 3.8969047e-08 4.0002068e-08 -389.30034 0 Loop time of 0.703636 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 = -389.298171231 -389.300340129 -389.300340129 Force two-norm initial, final = 0.472079 7.16129e-11 Force max component initial, final = 0.419723 4.82709e-11 Final line search alpha, max atom move = 1 4.82709e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58633 | 0.58633 | 0.58633 | 0.0 | 83.33 Neigh | 0.036634 | 0.036634 | 0.036634 | 0.0 | 5.21 Comm | 0.020625 | 0.020625 | 0.020625 | 0.0 | 2.93 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.09 Other | | 0.05925 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1397606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397606 -389.34191 -389.34191 -142.96071 -110.62078 -11.846704 -306.41464 -389.34191 0 1397700 -389.34332 -389.34332 -2.06842 -6.2817269 -1.248097 1.3245638 -389.34332 0 1397800 -389.34333 -389.34333 -0.060285382 0.028824969 -0.13693665 -0.072744468 -389.34333 0 1397900 -389.34333 -389.34333 -1.0713363e-05 -0.00083593425 -0.00041618263 0.0012199768 -389.34333 0 1397919 -389.34333 -389.34333 -0.00024193318 -0.0029418096 0.0035842344 -0.0013682243 -389.34333 0 Loop time of 0.358446 on 1 procs for 313 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 = -389.341908273 -389.343332551 -389.343332551 Force two-norm initial, final = 0.404048 6.37348e-06 Force max component initial, final = 0.369595 4.32168e-06 Final line search alpha, max atom move = 1 4.32168e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29132 | 0.29132 | 0.29132 | 0.0 | 81.27 Neigh | 0.027015 | 0.027015 | 0.027015 | 0.0 | 7.54 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 3.00 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.09 Other | | 0.02896 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1397919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397919 -389.37383 -389.37383 -109.19182 -75.323687 -5.3071296 -246.94465 -389.37383 0 1398000 -389.37456 -389.37456 -1.3504197 -0.49397466 -1.6322067 -1.9250778 -389.37456 0 1398100 -389.37457 -389.37457 0.6464644 0.76908467 1.121448 0.0488605 -389.37457 0 1398200 -389.37457 -389.37457 1.2355184 2.2912756 0.60563777 0.80964199 -389.37457 0 1398300 -389.37457 -389.37457 0.54932008 0.57892045 0.10659611 0.96244368 -389.37457 0 1398400 -389.37457 -389.37457 -0.010128184 0.0077709437 0.034525928 -0.072681425 -389.37457 0 1398500 -389.37457 -389.37457 7.8667956e-06 0.00037769542 1.3347216e-05 -0.00036744225 -389.37457 0 1398600 -389.37457 -389.37457 2.0195416e-06 1.0822736e-05 5.1538836e-06 -9.9179952e-06 -389.37457 0 1398700 -389.37457 -389.37457 -6.0830036e-09 -5.6719449e-09 -9.1710212e-09 -3.4060448e-09 -389.37457 0 1398767 -389.37457 -389.37457 1.086977e-08 1.0177919e-08 1.2642208e-08 9.7891844e-09 -389.37457 0 Loop time of 0.924989 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 = -389.373831625 -389.374571221 -389.374571221 Force two-norm initial, final = 0.317701 2.46659e-11 Force max component initial, final = 0.297782 1.52406e-11 Final line search alpha, max atom move = 1 1.52406e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79219 | 0.79219 | 0.79219 | 0.0 | 85.64 Neigh | 0.026225 | 0.026225 | 0.026225 | 0.0 | 2.84 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 2.80 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.11 Other | | 0.07955 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1398767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398767 -389.38954 -389.38954 -72.00676 -46.397687 4.1258495 -173.74844 -389.38954 0 1398800 -389.38977 -389.38977 -1.2450419 -3.565429 0.45951329 -0.62920985 -389.38977 0 1398900 -389.3898 -389.3898 -0.39931556 -0.71268233 -0.33227476 -0.15298958 -389.3898 0 1399000 -389.3898 -389.3898 0.15338348 -0.20594613 0.1568143 0.50928229 -389.3898 0 1399100 -389.3898 -389.3898 0.0059974552 0.0092047024 -0.087650554 0.096438217 -389.3898 0 1399200 -389.3898 -389.3898 -0.049597305 -0.081380008 0.050293928 -0.11770584 -389.3898 0 1399300 -389.3898 -389.3898 0.0045646263 -0.035768546 0.02195148 0.027510945 -389.3898 0 1399389 -389.3898 -389.3898 -0.0015956214 -0.0061390414 0.01225261 -0.010900432 -389.3898 0 Loop time of 0.661669 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389544261 -389.389795558 -389.389795558 Force two-norm initial, final = 0.218896 3.34708e-05 Force max component initial, final = 0.209476 1.47693e-05 Final line search alpha, max atom move = 1 1.47693e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56792 | 0.56792 | 0.56792 | 0.0 | 85.83 Neigh | 0.017553 | 0.017553 | 0.017553 | 0.0 | 2.65 Comm | 0.018605 | 0.018605 | 0.018605 | 0.0 | 2.81 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.05681 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1399389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399389 -389.38642 -389.38642 -31.428224 -22.883221 16.19468 -87.596132 -389.38642 0 1399400 -389.38645 -389.38645 5.770094 8.436898 1.704057 7.169327 -389.38645 0 1399500 -389.38647 -389.38647 0.20728064 0.22815059 0.53577858 -0.14208725 -389.38647 0 1399600 -389.38647 -389.38647 -0.07796062 -0.080657837 -0.073421849 -0.079802176 -389.38647 0 1399700 -389.38647 -389.38647 -0.00044741462 -0.0097344959 -0.0006911396 0.0090833917 -389.38647 0 1399800 -389.38647 -389.38647 0.0010129116 0.0012539782 0.0016071662 0.00017759036 -389.38647 0 1399843 -389.38647 -389.38647 -8.6616868e-07 -1.7574279e-05 2.5890593e-05 -1.091482e-05 -389.38647 0 Loop time of 0.499488 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 = -389.386422699 -389.386470254 -389.386470254 Force two-norm initial, final = 0.112229 4.00787e-08 Force max component initial, final = 0.105595 3.12072e-08 Final line search alpha, max atom move = 1 3.12072e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42961 | 0.42961 | 0.42961 | 0.0 | 86.01 Neigh | 0.011936 | 0.011936 | 0.011936 | 0.0 | 2.39 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 2.80 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.10 Other | | 0.04339 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1399843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399843 -389.36382 -389.36382 14.487838 4.0567907 29.766018 9.6407058 -389.36382 0 1399900 -389.36401 -389.36401 -2.0801978 -2.0205492 0.20682216 -4.4268662 -389.36401 0 1400000 -389.36401 -389.36401 0.61019242 0.1493617 1.4250198 0.25619577 -389.36401 0 1400100 -389.36401 -389.36401 -0.015403533 0.01016919 0.12830674 -0.18468653 -389.36401 0 1400200 -389.36401 -389.36401 -0.058561872 0.0084393676 -0.069826404 -0.11429858 -389.36401 0 1400300 -389.36401 -389.36401 0.0010449578 0.00086065334 0.0012884833 0.00098573665 -389.36401 0 1400400 -389.36401 -389.36401 -9.3641573e-05 -0.00015676965 -6.9438618e-05 -5.4716448e-05 -389.36401 0 1400500 -389.36401 -389.36401 1.3391049e-05 2.7487083e-05 1.3946486e-05 -1.2604225e-06 -389.36401 0 1400600 -389.36401 -389.36401 8.9263771e-10 -1.4187413e-09 -3.6224331e-08 4.0320985e-08 -389.36401 0 1400700 -389.36401 -389.36401 -3.0607656e-09 -3.7131319e-09 -3.0735852e-09 -2.3955797e-09 -389.36401 0 1400712 -389.36401 -389.36401 -1.5956306e-09 -2.8062578e-09 8.4228821e-10 -2.8229221e-09 -389.36401 0 Loop time of 0.91975 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363815574 -389.364014164 -389.364014164 Force two-norm initial, final = 0.0640821 6.33753e-12 Force max component initial, final = 0.0358805 3.40288e-12 Final line search alpha, max atom move = 1 3.40288e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80972 | 0.80972 | 0.80972 | 0.0 | 88.04 Neigh | 0.0031343 | 0.0031343 | 0.0031343 | 0.0 | 0.34 Comm | 0.024706 | 0.024706 | 0.024706 | 0.0 | 2.69 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.10 Other | | 0.08107 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1400712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400712 -389.32336 -389.32336 64.695855 38.765128 43.014877 112.30756 -389.32336 0 1400800 -389.3241 -389.3241 2.3128761 2.461041 2.5973568 1.8802303 -389.3241 0 1400900 -389.3241 -389.3241 -0.083647968 0.21342933 -0.24279721 -0.22157602 -389.3241 0 1401000 -389.3241 -389.3241 -0.013032778 -0.027871386 0.0045752526 -0.015802201 -389.3241 0 1401100 -389.3241 -389.3241 -0.23213548 -0.27116694 -0.20056814 -0.22467137 -389.3241 0 1401190 -389.3241 -389.3241 -8.8861663e-06 -0.0033516338 0.00022839678 0.0030965785 -389.3241 0 Loop time of 0.521034 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323358037 -389.324102977 -389.324102977 Force two-norm initial, final = 0.176081 5.54502e-06 Force max component initial, final = 0.135383 4.04103e-06 Final line search alpha, max atom move = 1 4.04103e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44039 | 0.44039 | 0.44039 | 0.0 | 84.52 Neigh | 0.021143 | 0.021143 | 0.021143 | 0.0 | 4.06 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 2.86 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.04402 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1401190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401190 -389.26912 -389.26912 115.38529 78.592339 53.867288 213.69625 -389.26912 0 1401200 -389.27043 -389.27043 9.4009073 36.661265 56.969006 -65.427549 -389.27043 0 1401300 -389.27077 -389.27077 7.4313561 1.3881073 8.8104638 12.095497 -389.27077 0 1401400 -389.27078 -389.27078 -0.31490542 -1.0132484 0.26856293 -0.20003082 -389.27078 0 1401500 -389.27078 -389.27078 -0.66055824 -1.2493285 -0.64450285 -0.087843359 -389.27078 0 1401600 -389.27078 -389.27078 0.024251642 0.026140333 0.013903153 0.032711441 -389.27078 0 1401700 -389.27078 -389.27078 -9.0128657e-07 -6.8273919e-06 4.5015598e-06 -3.7802764e-07 -389.27078 0 1401800 -389.27078 -389.27078 -5.9434364e-09 -2.6730101e-08 -1.1520752e-08 2.0420544e-08 -389.27078 0 1401900 -389.27078 -389.27078 6.0239689e-08 5.1679739e-08 7.0042354e-08 5.8996974e-08 -389.27078 0 1401984 -389.27078 -389.27078 -1.2914561e-08 -5.9320634e-09 -1.0775291e-08 -2.2036329e-08 -389.27078 0 Loop time of 0.896196 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269116637 -389.270782101 -389.270782101 Force two-norm initial, final = 0.307224 3.06389e-11 Force max component initial, final = 0.257639 2.65665e-11 Final line search alpha, max atom move = 1 2.65665e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75969 | 0.75969 | 0.75969 | 0.0 | 84.77 Neigh | 0.033206 | 0.033206 | 0.033206 | 0.0 | 3.71 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 2.85 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.10 Other | | 0.07668 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1401984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401984 -389.20721 -389.20721 163.36531 122.66756 60.650239 306.77814 -389.20721 0 1402000 -389.20956 -389.20956 -160.98086 -181.86559 -139.08491 -161.99208 -389.20956 0 1402100 -389.21005 -389.21005 -2.7465283 -3.235231 -1.8042373 -3.2001164 -389.21005 0 1402200 -389.21006 -389.21006 -1.866349 -1.6225792 -1.9198585 -2.0566094 -389.21006 0 1402300 -389.21006 -389.21006 -0.70822476 -0.88096927 -0.77282841 -0.47087661 -389.21006 0 1402400 -389.21007 -389.21007 -0.87357279 -0.93647505 -1.8724972 0.18825383 -389.21007 0 1402500 -389.21007 -389.21007 -0.20966992 -0.051525559 -0.30576777 -0.27171643 -389.21007 0 1402600 -389.21007 -389.21007 -0.19733066 -0.19265544 -0.01923059 -0.38010597 -389.21007 0 1402700 -389.21007 -389.21007 0.0057413826 0.0021948257 -0.003099317 0.018128639 -389.21007 0 1402800 -389.21007 -389.21007 -0.00029604283 0.00015948382 -7.3259223e-06 -0.0010402864 -389.21007 0 1402900 -389.21007 -389.21007 3.9525907e-05 0.00032242876 3.1295357e-05 -0.0002351464 -389.21007 0 1402917 -389.21007 -389.21007 -2.6859289e-05 -3.4699219e-05 9.9230339e-08 -4.5977879e-05 -389.21007 0 Loop time of 1.0196 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207205469 -389.210066872 -389.210066872 Force two-norm initial, final = 0.431517 1.57698e-07 Force max component initial, final = 0.369952 5.54423e-08 Final line search alpha, max atom move = 1 5.54423e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86922 | 0.86922 | 0.86922 | 0.0 | 85.25 Neigh | 0.032803 | 0.032803 | 0.032803 | 0.0 | 3.22 Comm | 0.028822 | 0.028822 | 0.028822 | 0.0 | 2.83 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.10 Other | | 0.08752 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1402917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402917 -389.14489 -389.14489 206.51998 171.68463 62.820741 385.05456 -389.14489 0 1403000 -389.149 -389.149 18.907962 28.101799 29.382863 -0.7607768 -389.149 0 1403100 -389.14903 -389.14903 2.236101 2.2493261 2.3513451 2.1076319 -389.14903 0 1403200 -389.14904 -389.14904 0.097159211 0.063162038 0.17503481 0.05328078 -389.14904 0 1403300 -389.14904 -389.14904 0.19340409 0.21322623 0.207598 0.15938806 -389.14904 0 1403400 -389.14904 -389.14904 0.012634341 0.022613624 0.043476129 -0.028186729 -389.14904 0 1403500 -389.14904 -389.14904 0.0024320376 0.0028832478 0.0035348177 0.00087804716 -389.14904 0 1403593 -389.14904 -389.14904 -0.0030704798 -0.002336565 -0.003413575 -0.0034612993 -389.14904 0 Loop time of 0.766701 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144893375 -389.149035414 -389.149035414 Force two-norm initial, final = 0.540602 6.77754e-06 Force max component initial, final = 0.464518 4.17528e-06 Final line search alpha, max atom move = 1 4.17528e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63324 | 0.63324 | 0.63324 | 0.0 | 82.59 Neigh | 0.045604 | 0.045604 | 0.045604 | 0.0 | 5.95 Comm | 0.022612 | 0.022612 | 0.022612 | 0.0 | 2.95 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.0644 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1403593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403593 -389.08935 -389.08935 239.86691 219.01285 59.974742 440.61315 -389.08935 0 1403600 -389.09221 -389.09221 -18.203292 -48.43665 51.492913 -57.66614 -389.09221 0 1403700 -389.09448 -389.09448 -4.1122693 -3.1899401 -7.1510125 -1.9958554 -389.09448 0 1403800 -389.0945 -389.0945 -2.1929158 -3.822494 -0.56448776 -2.1917657 -389.0945 0 1403900 -389.09451 -389.09451 -4.6293526 -8.1723533 -3.6223723 -2.0933323 -389.09451 0 1404000 -389.09453 -389.09453 -1.6536267 -1.839068 -1.7097912 -1.4120208 -389.09453 0 1404100 -389.09453 -389.09453 0.0032171526 0.0070215302 0.027486029 -0.024856102 -389.09453 0 1404200 -389.09453 -389.09453 -0.011495192 -0.014470083 -0.011319415 -0.0086960793 -389.09453 0 1404300 -389.09453 -389.09453 -1.7338844e-06 -2.5468113e-05 -3.0029543e-05 5.0296002e-05 -389.09453 0 1404303 -389.09453 -389.09453 5.0126276e-06 -6.4429483e-06 1.0911403e-05 1.0569428e-05 -389.09453 0 Loop time of 0.82686 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 = -389.089346751 -389.094532159 -389.094532159 Force two-norm initial, final = 0.622999 3.07572e-07 Force max component initial, final = 0.531802 7.47455e-08 Final line search alpha, max atom move = 1 7.47455e-08 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 | 82.45 Neigh | 0.050169 | 0.050169 | 0.050169 | 0.0 | 6.07 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 2.97 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.09 Other | | 0.06944 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 103 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 : 1404303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404303 -389.04609 -389.04609 257.18865 254.6832 52.442291 464.44046 -389.04609 0 1404400 -389.05161 -389.05161 -18.44645 -35.721607 -16.136678 -3.4810639 -389.05161 0 1404500 -389.05166 -389.05166 -0.46725283 -0.46348679 -0.50012501 -0.4381467 -389.05166 0 1404600 -389.05166 -389.05166 0.20549294 0.28524671 -0.035204158 0.36643626 -389.05166 0 1404700 -389.05166 -389.05166 -0.0064654901 0.77259633 0.074458656 -0.86645146 -389.05166 0 1404800 -389.05166 -389.05166 0.09898055 -0.041701617 0.1724665 0.16617677 -389.05166 0 1404900 -389.05166 -389.05166 -0.049694978 -0.075199894 -0.033246523 -0.040638517 -389.05166 0 1405000 -389.05166 -389.05166 -0.0065822339 -0.011175288 0.011523848 -0.020095261 -389.05166 0 1405100 -389.05166 -389.05166 0.00057780064 0.0005276897 0.00056748047 0.00063823176 -389.05166 0 1405200 -389.05166 -389.05166 -0.00019417914 -0.00011646987 -0.00025155805 -0.0002145095 -389.05166 0 1405300 -389.05166 -389.05166 -8.2956134e-08 2.8748941e-07 -3.4088131e-07 -1.954765e-07 -389.05166 0 1405400 -389.05166 -389.05166 1.0233712e-08 1.0288582e-08 1.0739323e-08 9.6732309e-09 -389.05166 0 1405419 -389.05166 -389.05166 -1.1423372e-08 -2.5916698e-08 -3.7743089e-09 -4.5791099e-09 -389.05166 0 Loop time of 1.22945 on 1 procs for 1116 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046089885 -389.051663077 -389.051663077 Force two-norm initial, final = 0.664415 3.43018e-11 Force max component initial, final = 0.560898 3.13156e-11 Final line search alpha, max atom move = 1 3.13156e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 84.63 Neigh | 0.04574 | 0.04574 | 0.04574 | 0.0 | 3.72 Comm | 0.03596 | 0.03596 | 0.03596 | 0.0 | 2.92 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.10 Other | | 0.1057 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1405419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405419 -389.01751 -389.01751 253.38522 268.78077 41.559979 449.8149 -389.01751 0 1405500 -389.02242 -389.02242 -5.8284363 -15.12167 5.0255284 -7.389167 -389.02242 0 1405600 -389.02253 -389.02253 -0.060620202 0.23601577 -1.0162119 0.59833548 -389.02253 0 1405700 -389.02253 -389.02253 0.013407705 0.1197566 -0.15337312 0.073839643 -389.02253 0 1405800 -389.02253 -389.02253 0.11899007 0.10085915 0.1163159 0.13979517 -389.02253 0 1405806 -389.02253 -389.02253 0.033499718 0.033567568 0.02509434 0.041837246 -389.02253 0 Loop time of 0.468326 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017512447 -389.022527054 -389.022527054 Force two-norm initial, final = 0.652656 7.46449e-05 Force max component initial, final = 0.5436 5.05573e-05 Final line search alpha, max atom move = 1 5.05573e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37767 | 0.37767 | 0.37767 | 0.0 | 80.64 Neigh | 0.035822 | 0.035822 | 0.035822 | 0.0 | 7.65 Comm | 0.014601 | 0.014601 | 0.014601 | 0.0 | 3.12 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.09 Other | | 0.0397 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 69 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 : 1405806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405806 -389.00232 -389.00232 226.61185 254.70463 29.233129 395.8978 -389.00232 0 1405900 -389.00591 -389.00591 0.73287941 4.4840814 0.39463675 -2.6800799 -389.00591 0 1406000 -389.00596 -389.00596 -3.5222369 -4.9228217 -0.63710022 -5.0067889 -389.00596 0 1406100 -389.00596 -389.00596 -1.6738148 -2.1877184 -0.11900201 -2.714724 -389.00596 0 1406200 -389.00597 -389.00597 -0.79373737 -0.44073992 -1.4418342 -0.49863796 -389.00597 0 1406300 -389.00597 -389.00597 0.036299509 0.11183551 -0.092230243 0.089293257 -389.00597 0 1406400 -389.00597 -389.00597 0.00035120982 -0.00049648206 -0.00055533324 0.0021054448 -389.00597 0 1406500 -389.00597 -389.00597 5.9465197e-05 4.3545767e-05 4.058013e-05 9.4269693e-05 -389.00597 0 1406600 -389.00597 -389.00597 4.6832831e-08 3.9793012e-07 -9.2155961e-08 -1.6527566e-07 -389.00597 0 1406697 -389.00597 -389.00597 2.3390874e-09 4.0306051e-09 5.1648631e-10 2.4701709e-09 -389.00597 0 Loop time of 1.03314 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 = -389.002318888 -389.005966453 -389.005966453 Force two-norm initial, final = 0.583185 1.00785e-11 Force max component initial, final = 0.478762 4.87614e-12 Final line search alpha, max atom move = 1 4.87614e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85891 | 0.85891 | 0.85891 | 0.0 | 83.14 Neigh | 0.054726 | 0.054726 | 0.054726 | 0.0 | 5.30 Comm | 0.030085 | 0.030085 | 0.030085 | 0.0 | 2.91 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.10 Other | | 0.0882 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1406697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406697 -388.99663 -388.99663 179.10757 211.5444 16.876428 308.90186 -388.99663 0 1406700 -388.99673 -388.99673 109.54737 107.4087 105.69243 115.54097 -388.99673 0 1406800 -388.99848 -388.99848 16.189025 2.2617033 5.8173776 40.487994 -388.99848 0 1406900 -388.99866 -388.99866 -3.0680762 -11.145976 5.2063687 -3.2646214 -388.99866 0 1407000 -388.99867 -388.99867 1.0248122 1.0107039 0.77601869 1.2877139 -388.99867 0 1407100 -388.99867 -388.99867 0.21973807 0.52919544 0.046447598 0.083571182 -388.99867 0 1407200 -388.99867 -388.99867 0.057255393 0.063805207 -0.11961804 0.22757901 -388.99867 0 1407300 -388.99867 -388.99867 0.0079483466 0.0054757442 0.0084562732 0.0099130222 -388.99867 0 1407400 -388.99867 -388.99867 0.00017904639 0.001304932 0.00040648362 -0.0011742765 -388.99867 0 1407500 -388.99867 -388.99867 6.721636e-05 0.00013394376 2.5087132e-05 4.2618186e-05 -388.99867 0 1407600 -388.99867 -388.99867 -9.4735884e-10 -3.6888317e-08 5.7540329e-08 -2.3494089e-08 -388.99867 0 1407646 -388.99867 -388.99867 -8.3144246e-09 -1.8887075e-08 1.1700172e-08 -1.7756371e-08 -388.99867 0 Loop time of 1.07483 on 1 procs for 949 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996634074 -388.998668673 -388.998668673 Force two-norm initial, final = 0.4618 4.16362e-11 Force max component initial, final = 0.373777 2.286e-11 Final line search alpha, max atom move = 1 2.286e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89062 | 0.89062 | 0.89062 | 0.0 | 82.86 Neigh | 0.061119 | 0.061119 | 0.061119 | 0.0 | 5.69 Comm | 0.0317 | 0.0317 | 0.0317 | 0.0 | 2.95 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.10 Other | | 0.09008 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 126 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 : 1407646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407646 -388.99621 -388.99621 119.42003 147.2785 5.9340694 205.04751 -388.99621 0 1407700 -388.99692 -388.99692 -0.53563478 1.0809256 0.6192852 -3.3071152 -388.99692 0 1407800 -388.99699 -388.99699 2.1240388 1.974223 1.6371898 2.7607037 -388.99699 0 1407900 -388.99699 -388.99699 -0.36502283 -0.43036174 0.71519357 -1.3799003 -388.99699 0 1408000 -388.99699 -388.99699 0.030708062 0.071395367 0.022028694 -0.0012998733 -388.99699 0 1408100 -388.99699 -388.99699 -0.0025473725 0.00994155 0.053330147 -0.070913815 -388.99699 0 1408200 -388.99699 -388.99699 0.0022332788 -0.039969234 -0.00087937109 0.047548442 -388.99699 0 1408298 -388.99699 -388.99699 -0.039216239 -0.035740702 -0.044960409 -0.036947607 -388.99699 0 Loop time of 0.749052 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996213618 -388.99698724 -388.99698724 Force two-norm initial, final = 0.309928 8.37526e-05 Force max component initial, final = 0.248222 5.44496e-05 Final line search alpha, max atom move = 1 5.44496e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63443 | 0.63443 | 0.63443 | 0.0 | 84.70 Neigh | 0.026865 | 0.026865 | 0.026865 | 0.0 | 3.59 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 2.87 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.10 Other | | 0.06532 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1408298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408298 -388.9982 -388.9982 53.603988 69.823687 -3.8446279 94.832904 -388.9982 0 1408300 -388.9982 -388.9982 -5.4847452 -4.9511396 -4.0657881 -7.4373079 -388.9982 0 1408400 -388.9983 -388.9983 -6.4203595 -11.852642 -1.1609781 -6.247458 -388.9983 0 1408500 -388.9983 -388.9983 -0.686959 -0.68579103 -0.747027 -0.62805897 -388.9983 0 1408600 -388.9983 -388.9983 -0.02821306 -0.057709628 -0.0087183912 -0.018211161 -388.9983 0 1408700 -388.9983 -388.9983 -0.014051703 0.0012715798 -0.012784898 -0.030641789 -388.9983 0 1408800 -388.9983 -388.9983 0.00053424465 0.00071356379 0.00065278452 0.00023638565 -388.9983 0 1408900 -388.9983 -388.9983 2.1092587e-05 2.494328e-05 1.3671139e-05 2.4663342e-05 -388.9983 0 1409000 -388.9983 -388.9983 -5.4469427e-07 -5.118026e-07 -5.7704044e-07 -5.4523979e-07 -388.9983 0 1409023 -388.9983 -388.9983 -2.5940826e-07 -2.185944e-07 -2.8645763e-07 -2.7317275e-07 -388.9983 0 Loop time of 0.767994 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 = -388.998196791 -388.998302818 -388.998302818 Force two-norm initial, final = 0.143523 5.92457e-10 Force max component initial, final = 0.114833 3.46933e-10 Final line search alpha, max atom move = 1 3.46933e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6582 | 0.6582 | 0.6582 | 0.0 | 85.70 Neigh | 0.02018 | 0.02018 | 0.02018 | 0.0 | 2.63 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 2.83 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.06693 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1409023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409023 -389.00144 -389.00144 -14.599753 -13.772268 -12.567842 -17.459149 -389.00144 0 1409100 -389.0015 -389.0015 -1.4882908 -0.3932212 -4.4112714 0.33962019 -389.0015 0 1409200 -389.0015 -389.0015 -0.88609475 -1.6906601 0.6670713 -1.6346954 -389.0015 0 1409300 -389.0015 -389.0015 -0.96870838 -0.26300793 -1.3760384 -1.2670788 -389.0015 0 1409400 -389.0015 -389.0015 -0.10236748 0.0069220126 0.19510076 -0.50912523 -389.0015 0 1409500 -389.0015 -389.0015 -0.0183719 -0.041835599 -0.0045495445 -0.0087305566 -389.0015 0 1409566 -389.0015 -389.0015 -0.014419109 -0.020198063 -0.0037605189 -0.019298744 -389.0015 0 Loop time of 0.599235 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 = -389.001436949 -389.001502228 -389.001502228 Force two-norm initial, final = 0.0377518 3.63754e-05 Force max component initial, final = 0.0211436 2.44594e-05 Final line search alpha, max atom move = 1 2.44594e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52407 | 0.52407 | 0.52407 | 0.0 | 87.46 Neigh | 0.0039892 | 0.0039892 | 0.0039892 | 0.0 | 0.67 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 2.73 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.05411 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1409566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409566 -389.00644 -389.00644 -81.280592 -95.569738 -20.181138 -128.0909 -389.00644 0 1409600 -389.00699 -389.00699 9.6883289 15.434623 4.2540824 9.3762812 -389.00699 0 1409700 -389.00706 -389.00706 0.013109257 0.0062304053 0.10323897 -0.070141607 -389.00706 0 1409800 -389.00706 -389.00706 0.10268984 0.12248886 0.084307387 0.10127328 -389.00706 0 1409900 -389.00706 -389.00706 0.001235914 0.00061733432 0.001704152 0.0013862556 -389.00706 0 1410000 -389.00706 -389.00706 5.3046739e-09 3.9344775e-07 4.0213972e-07 -7.7967345e-07 -389.00706 0 1410100 -389.00706 -389.00706 -5.735021e-08 -1.0751858e-08 -6.7223667e-08 -9.4075105e-08 -389.00706 0 1410197 -389.00706 -389.00706 1.1881025e-08 1.1840189e-08 1.5216016e-08 8.5868701e-09 -389.00706 0 Loop time of 0.688058 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00644175 -389.007060867 -389.007060867 Force two-norm initial, final = 0.202793 2.60058e-11 Force max component initial, final = 0.155114 1.84211e-11 Final line search alpha, max atom move = 1 1.84211e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59611 | 0.59611 | 0.59611 | 0.0 | 86.64 Neigh | 0.011027 | 0.011027 | 0.011027 | 0.0 | 1.60 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 2.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.10 Other | | 0.06094 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1410197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410197 -389.01528 -389.01528 -142.30298 -167.42891 -27.250604 -232.22943 -389.01528 0 1410200 -389.01537 -389.01537 168.53573 203.68988 58.648892 243.26841 -389.01537 0 1410300 -389.01693 -389.01693 5.8837967 -0.015544512 12.126888 5.5400472 -389.01693 0 1410400 -389.01696 -389.01696 -0.045094782 -0.0016718284 0.02295183 -0.15656435 -389.01696 0 1410500 -389.01696 -389.01696 0.11940046 0.65258528 -0.19413238 -0.10025151 -389.01696 0 1410600 -389.01696 -389.01696 0.0059200367 0.00014972077 0.0086992622 0.0089111271 -389.01696 0 1410700 -389.01696 -389.01696 -0.001032735 -0.00020320166 -0.0014090077 -0.0014859956 -389.01696 0 1410800 -389.01696 -389.01696 2.0285887e-05 8.147925e-06 2.4404953e-05 2.8304783e-05 -389.01696 0 1410900 -389.01696 -389.01696 -5.1933541e-08 7.0196022e-09 -6.1324244e-08 -1.0149598e-07 -389.01696 0 1411000 -389.01696 -389.01696 1.0351095e-08 5.8751679e-09 2.2536936e-08 2.6411822e-09 -389.01696 0 1411037 -389.01696 -389.01696 2.3106843e-10 6.0599234e-10 5.3942096e-10 -4.5220801e-10 -389.01696 0 Loop time of 0.916901 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015278852 -389.016962645 -389.016962645 Force two-norm initial, final = 0.359151 1.4452e-12 Force max component initial, final = 0.281163 7.33515e-13 Final line search alpha, max atom move = 1 7.33515e-13 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78424 | 0.78424 | 0.78424 | 0.0 | 85.53 Neigh | 0.025336 | 0.025336 | 0.025336 | 0.0 | 2.76 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 2.85 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.08011 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1411037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411037 -389.03115 -389.03115 -195.75565 -224.49944 -35.031694 -327.73581 -389.03115 0 1411100 -389.03413 -389.03413 -24.545358 -4.6879127 -45.309909 -23.638252 -389.03413 0 1411200 -389.03424 -389.03424 4.26868 4.5413338 4.3390009 3.9257052 -389.03424 0 1411300 -389.03425 -389.03425 -0.0036622042 0.10947144 -0.025591801 -0.094866251 -389.03425 0 1411400 -389.03425 -389.03425 -0.064856259 -0.055648491 -0.042920424 -0.095999861 -389.03425 0 1411500 -389.03425 -389.03425 0.0007019746 -0.0047982428 -0.0023878834 0.00929205 -389.03425 0 1411600 -389.03425 -389.03425 0.00016773614 -0.0013582624 -0.00024646535 0.0021079362 -389.03425 0 1411700 -389.03425 -389.03425 2.3658298e-06 -3.2900009e-06 -2.9557325e-07 1.0683064e-05 -389.03425 0 1411800 -389.03425 -389.03425 1.1598483e-08 -1.0855752e-07 7.9083195e-08 6.4269772e-08 -389.03425 0 1411898 -389.03425 -389.03425 -5.6810545e-09 -1.4707402e-08 2.246068e-08 -2.4796441e-08 -389.03425 0 Loop time of 0.94868 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031146184 -389.034245574 -389.034245574 Force two-norm initial, final = 0.496992 4.47706e-11 Force max component initial, final = 0.39665 3.00101e-11 Final line search alpha, max atom move = 1 3.00101e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80545 | 0.80545 | 0.80545 | 0.0 | 84.90 Neigh | 0.03129 | 0.03129 | 0.03129 | 0.0 | 3.30 Comm | 0.02745 | 0.02745 | 0.02745 | 0.0 | 2.89 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.10 Other | | 0.08338 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411898 -389.05753 -389.05753 -238.62588 -261.50825 -44.122795 -410.24659 -389.05753 0 1411900 -389.05768 -389.05768 -29.994578 -28.202454 -89.709319 27.928038 -389.05768 0 1412000 -389.06194 -389.06194 -21.818076 -48.755258 3.6595591 -20.35853 -389.06194 0 1412100 -389.06208 -389.06208 0.13315638 0.049332218 0.61791236 -0.26777543 -389.06208 0 1412200 -389.06208 -389.06208 0.034631067 0.035591332 0.037045392 0.031256476 -389.06208 0 1412300 -389.06208 -389.06208 -0.00045176177 0.0084479922 -0.0062646848 -0.0035385927 -389.06208 0 1412400 -389.06208 -389.06208 -2.9839611e-06 -1.1775242e-05 1.3629804e-06 1.4603786e-06 -389.06208 0 1412500 -389.06208 -389.06208 -4.464766e-08 -2.953829e-08 -5.771168e-08 -4.6693009e-08 -389.06208 0 1412600 -389.06208 -389.06208 -7.444093e-09 -8.8007998e-09 -8.1785e-09 -5.3529792e-09 -389.06208 0 1412700 -389.06208 -389.06208 -3.2311049e-09 -5.8132829e-09 -7.9584553e-09 4.0784234e-09 -389.06208 0 1412724 -389.06208 -389.06208 -1.4914059e-09 -1.6450411e-09 -1.1349322e-09 -1.6942444e-09 -389.06208 0 Loop time of 0.900533 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057525169 -389.062076473 -389.062076473 Force two-norm initial, final = 0.60843 3.49496e-12 Force max component initial, final = 0.496266 2.04948e-12 Final line search alpha, max atom move = 1 2.04948e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76469 | 0.76469 | 0.76469 | 0.0 | 84.92 Neigh | 0.030493 | 0.030493 | 0.030493 | 0.0 | 3.39 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 2.84 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.07873 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1412724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412724 -389.09683 -389.09683 -266.77935 -273.73795 -53.971749 -472.62834 -389.09683 0 1412800 -389.10232 -389.10232 -16.092761 -24.264557 -11.54776 -12.465965 -389.10232 0 1412900 -389.10239 -389.10239 3.1442903 5.038828 0.95983301 3.4342101 -389.10239 0 1413000 -389.1024 -389.1024 2.7242436 2.5347583 0.58277747 5.0551951 -389.1024 0 1413100 -389.10241 -389.10241 -0.13640482 1.1312407 -2.5660468 1.0255917 -389.10241 0 1413200 -389.10241 -389.10241 -0.70796487 -0.032781736 -0.8720906 -1.2190223 -389.10241 0 1413300 -389.10241 -389.10241 -0.0017805739 0.012784652 -0.013311724 -0.0048146492 -389.10241 0 1413400 -389.10241 -389.10241 -0.0049244647 -0.0062344936 -0.0021067146 -0.0064321859 -389.10241 0 1413500 -389.10241 -389.10241 7.5789047e-09 2.7888012e-07 2.4669667e-07 -5.0284008e-07 -389.10241 0 1413600 -389.10241 -389.10241 -2.0534247e-08 1.9370623e-09 -6.3663384e-08 1.2357979e-10 -389.10241 0 1413624 -389.10241 -389.10241 -2.2121859e-08 -4.1127774e-08 -1.6252172e-08 -8.9856297e-09 -389.10241 0 Loop time of 1.00006 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096831715 -389.1024133 -389.1024133 Force two-norm initial, final = 0.683511 5.57579e-11 Force max component initial, final = 0.571388 4.96982e-11 Final line search alpha, max atom move = 1 4.96982e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83659 | 0.83659 | 0.83659 | 0.0 | 83.65 Neigh | 0.047274 | 0.047274 | 0.047274 | 0.0 | 4.73 Comm | 0.029172 | 0.029172 | 0.029172 | 0.0 | 2.92 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.09 Other | | 0.08588 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1413624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413624 -389.14887 -389.14887 -275.18837 -259.31486 -61.505672 -504.74457 -389.14887 0 1413700 -389.1544 -389.1544 17.76737 3.6630561 11.350655 38.288398 -389.1544 0 1413800 -389.15463 -389.15463 -16.299875 17.718262 -42.305294 -24.312594 -389.15463 0 1413900 -389.15465 -389.15465 -0.37538424 -0.3563646 -0.088447886 -0.68134022 -389.15465 0 1414000 -389.15465 -389.15465 0.39595958 1.5750764 -0.46817709 0.080979399 -389.15465 0 1414076 -389.15465 -389.15465 -0.0014039177 -0.0092396458 0.0047719412 0.00025595131 -389.15465 0 Loop time of 0.559229 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.148867088 -389.154646855 -389.154646855 Force two-norm initial, final = 0.710906 1.52666e-05 Force max component initial, final = 0.609822 1.11574e-05 Final line search alpha, max atom move = 1 1.11574e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43145 | 0.43145 | 0.43145 | 0.0 | 77.15 Neigh | 0.064255 | 0.064255 | 0.064255 | 0.0 | 11.49 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 3.23 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.09 Other | | 0.04486 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1414076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414076 -389.20996 -389.20996 -263.71258 -223.64487 -64.57592 -502.91695 -389.20996 0 1414100 -389.21411 -389.21411 -6.8974032 -17.374805 -19.784704 16.467299 -389.21411 0 1414200 -389.21505 -389.21505 -2.3736431 -7.4174979 -3.1155463 3.4121147 -389.21505 0 1414300 -389.21509 -389.21509 0.409687 0.79899152 0.39589654 0.034172945 -389.21509 0 1414400 -389.21509 -389.21509 0.74153762 1.2051011 0.69390789 0.32560381 -389.21509 0 1414500 -389.21509 -389.21509 0.65345256 0.55733733 0.68909287 0.71392747 -389.21509 0 1414600 -389.21509 -389.21509 0.0063513701 0.007393764 0.0053734958 0.0062868507 -389.21509 0 1414700 -389.21509 -389.21509 0.00054516082 0.00038758213 0.00066549992 0.00058240043 -389.21509 0 1414800 -389.21509 -389.21509 5.3047106e-07 -4.8585942e-06 5.7771416e-06 6.7286578e-07 -389.21509 0 1414900 -389.21509 -389.21509 -4.5187147e-09 -4.8266109e-08 2.533533e-08 9.3746347e-09 -389.21509 0 1414959 -389.21509 -389.21509 -3.578927e-09 -3.9398971e-09 -3.5790204e-09 -3.2178635e-09 -389.21509 0 Loop time of 1.00896 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20995847 -389.215094463 -389.215094463 Force two-norm initial, final = 0.690075 8.89344e-12 Force max component initial, final = 0.60723 4.75459e-12 Final line search alpha, max atom move = 1 4.75459e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82394 | 0.82394 | 0.82394 | 0.0 | 81.66 Neigh | 0.068009 | 0.068009 | 0.068009 | 0.0 | 6.74 Comm | 0.030394 | 0.030394 | 0.030394 | 0.0 | 3.01 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.09 Other | | 0.08549 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1414959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414959 -389.27374 -389.27374 -236.75966 -177.65009 -62.418815 -470.21006 -389.27374 0 1415000 -389.27726 -389.27726 45.665409 57.547595 64.120124 15.328508 -389.27726 0 1415100 -389.27771 -389.27771 -0.47060255 -0.55675782 -0.31818234 -0.53686749 -389.27771 0 1415200 -389.27771 -389.27771 -0.13065353 -0.19910668 -0.063382493 -0.12947141 -389.27771 0 1415300 -389.27771 -389.27771 -0.12900803 -0.21020791 -0.17909223 0.0022760474 -389.27771 0 1415400 -389.27771 -389.27771 0.0013224133 -0.0062115916 -0.0015814082 0.01176024 -389.27771 0 1415500 -389.27771 -389.27771 8.8314942e-05 0.00023589008 7.368596e-05 -4.4631214e-05 -389.27771 0 1415600 -389.27771 -389.27771 9.2408019e-06 7.2622589e-06 1.1224041e-05 9.2361056e-06 -389.27771 0 1415700 -389.27771 -389.27771 5.4861515e-08 6.8243514e-08 1.2262383e-07 -2.6282801e-08 -389.27771 0 1415796 -389.27771 -389.27771 -5.7184195e-09 -7.7428846e-09 -1.3783887e-08 4.3715134e-09 -389.27771 0 Loop time of 0.945111 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.273739385 -389.277712969 -389.277712969 Force two-norm initial, final = 0.630003 2.00892e-11 Force max component initial, final = 0.567416 1.66238e-11 Final line search alpha, max atom move = 1 1.66238e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7884 | 0.7884 | 0.7884 | 0.0 | 83.42 Neigh | 0.046535 | 0.046535 | 0.046535 | 0.0 | 4.92 Comm | 0.027964 | 0.027964 | 0.027964 | 0.0 | 2.96 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.08113 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415796 -389.3328 -389.3328 -199.16174 -130.1984 -54.761137 -412.52568 -389.3328 0 1415800 -389.33345 -389.33345 -353.65809 -467.81416 -634.05837 40.898262 -389.33345 0 1415900 -389.33541 -389.33541 2.6221367 0.24661839 -0.63590369 8.2556954 -389.33541 0 1416000 -389.33546 -389.33546 -1.8810224 0.13744758 -2.6722848 -3.1082301 -389.33546 0 1416100 -389.33547 -389.33547 -2.203037 0.18916676 -4.6537826 -2.1444952 -389.33547 0 1416200 -389.33547 -389.33547 -2.8582826 -1.5799503 -4.9254296 -2.0694678 -389.33547 0 1416300 -389.33547 -389.33547 0.097215723 0.015842 0.16257148 0.11323369 -389.33547 0 1416400 -389.33547 -389.33547 4.4354569e-05 0.00016774345 4.1369793e-05 -7.6049534e-05 -389.33547 0 1416495 -389.33547 -389.33547 -8.5671223e-05 -0.00023049259 -0.00025062004 0.00022409896 -389.33547 0 Loop time of 0.806432 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332801102 -389.33547165 -389.33547165 Force two-norm initial, final = 0.540941 5.12097e-07 Force max component initial, final = 0.49757 3.0215e-07 Final line search alpha, max atom move = 1 3.0215e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64534 | 0.64534 | 0.64534 | 0.0 | 80.02 Neigh | 0.069069 | 0.069069 | 0.069069 | 0.0 | 8.56 Comm | 0.02503 | 0.02503 | 0.02503 | 0.0 | 3.10 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.06613 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1416495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416495 -389.38028 -389.38028 -155.89468 -88.337562 -42.365273 -336.98122 -389.38028 0 1416500 -389.38097 -389.38097 39.26743 -76.095529 -160.55803 354.45584 -389.38097 0 1416600 -389.38179 -389.38179 12.997103 22.625022 -9.0337911 25.400079 -389.38179 0 1416700 -389.3818 -389.3818 0.059628494 0.12068227 -0.023464497 0.081667709 -389.3818 0 1416800 -389.3818 -389.3818 -0.0061788934 0.0016648806 -0.010257491 -0.0099440703 -389.3818 0 1416900 -389.3818 -389.3818 1.2429094e-05 -0.00077562581 0.0008428709 -2.9957806e-05 -389.3818 0 1417000 -389.3818 -389.3818 -4.292526e-07 -8.9953793e-07 -4.3551488e-07 4.7295007e-08 -389.3818 0 1417034 -389.3818 -389.3818 -7.3391985e-09 4.5488618e-08 -2.7990354e-08 -3.951586e-08 -389.3818 0 Loop time of 0.59345 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 = -389.380284997 -389.381797182 -389.381797182 Force two-norm initial, final = 0.433315 8.3977e-11 Force max component initial, final = 0.406298 5.48258e-11 Final line search alpha, max atom move = 1 5.48258e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49909 | 0.49909 | 0.49909 | 0.0 | 84.10 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 4.22 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 2.90 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.10 Other | | 0.05137 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1417034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417034 -389.41099 -389.41099 -111.51727 -57.772706 -27.086374 -249.69273 -389.41099 0 1417100 -389.41162 -389.41162 6.8902204 9.420747 11.371488 -0.12157329 -389.41162 0 1417200 -389.41164 -389.41164 -0.16774239 -0.065957402 0.11309421 -0.55036398 -389.41164 0 1417300 -389.41164 -389.41164 0.0022609988 0.0060470973 0.0005338093 0.00020208982 -389.41164 0 1417400 -389.41164 -389.41164 -0.0017868493 -0.0013555193 7.7849287e-05 -0.0040828779 -389.41164 0 1417500 -389.41164 -389.41164 3.5275405e-08 -1.6056027e-07 -3.9133118e-07 6.5771767e-07 -389.41164 0 1417600 -389.41164 -389.41164 2.6038581e-08 2.5114733e-08 2.5457932e-08 2.7543077e-08 -389.41164 0 1417623 -389.41164 -389.41164 -1.1557125e-09 2.8116276e-09 -1.0501428e-09 -5.2286224e-09 -389.41164 0 Loop time of 0.662384 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 = -389.410987606 -389.411644182 -389.411644182 Force two-norm initial, final = 0.31578 8.90834e-12 Force max component initial, final = 0.30097 6.30311e-12 Final line search alpha, max atom move = 1 6.30311e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54426 | 0.54426 | 0.54426 | 0.0 | 82.17 Neigh | 0.040397 | 0.040397 | 0.040397 | 0.0 | 6.10 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 3.05 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.05673 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1417623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417623 -389.42183 -389.42183 -65.352609 -33.9628 -11.062708 -151.03232 -389.42183 0 1417700 -389.42198 -389.42198 6.3669841 7.1114762 5.7948776 6.1945986 -389.42198 0 1417800 -389.42199 -389.42199 -0.15188295 -0.2076348 -0.14606443 -0.10194964 -389.42199 0 1417900 -389.42199 -389.42199 -0.00092153324 -0.0048923533 0.0034216144 -0.0012938608 -389.42199 0 1418000 -389.42199 -389.42199 1.3577587e-05 -5.1602093e-05 9.3804963e-05 -1.4701096e-06 -389.42199 0 1418100 -389.42199 -389.42199 -2.0384696e-08 -2.8660619e-08 -1.9232568e-08 -1.3260901e-08 -389.42199 0 1418183 -389.42199 -389.42199 2.6441484e-09 3.0040072e-09 -1.5008564e-09 6.4292945e-09 -389.42199 0 Loop time of 0.582052 on 1 procs for 560 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 = -389.42182806 -389.421985784 -389.421985784 Force two-norm initial, final = 0.188181 1.07621e-11 Force max component initial, final = 0.182014 7.74874e-12 Final line search alpha, max atom move = 1 7.74874e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50059 | 0.50059 | 0.50059 | 0.0 | 86.00 Neigh | 0.014094 | 0.014094 | 0.014094 | 0.0 | 2.42 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 2.80 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.05036 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1418183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418183 -389.4119 -389.4119 -16.79578 -8.5706056 4.1600478 -45.976783 -389.4119 0 1418200 -389.41195 -389.41195 -1.9839444 -1.8317312 -1.8419709 -2.2781312 -389.41195 0 1418300 -389.41195 -389.41195 0.16608783 0.16066113 0.15212186 0.18548051 -389.41195 0 1418400 -389.41195 -389.41195 8.7662936e-05 0.00015036656 0.0001315094 -1.8887152e-05 -389.41195 0 1418500 -389.41195 -389.41195 -5.6639258e-05 -5.6914258e-05 -5.7756211e-05 -5.5247305e-05 -389.41195 0 1418600 -389.41195 -389.41195 -1.442044e-06 -1.6226216e-06 -1.3715447e-06 -1.3319657e-06 -389.41195 0 1418683 -389.41195 -389.41195 -5.1013989e-08 -2.42982e-08 -3.6132711e-08 -9.2611056e-08 -389.41195 0 Loop time of 0.511528 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411904529 -389.411949929 -389.411949929 Force two-norm initial, final = 0.0622053 1.25428e-10 Force max component initial, final = 0.0554023 1.116e-10 Final line search alpha, max atom move = 1 1.116e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44533 | 0.44533 | 0.44533 | 0.0 | 87.06 Neigh | 0.0062821 | 0.0062821 | 0.0062821 | 0.0 | 1.23 Comm | 0.014596 | 0.014596 | 0.014596 | 0.0 | 2.85 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.10 Other | | 0.04473 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1418683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418683 -389.38271 -389.38271 31.678065 19.618098 17.017585 58.398512 -389.38271 0 1418700 -389.38299 -389.38299 -1.4111629 -4.0714098 -2.2695557 2.1074769 -389.38299 0 1418800 -389.38301 -389.38301 -0.73842235 -0.417953 -0.76143473 -1.0358793 -389.38301 0 1418900 -389.38301 -389.38301 -0.14225423 -0.24768376 -0.13299077 -0.04608815 -389.38301 0 1419000 -389.38301 -389.38301 -0.13827791 -0.2728866 -0.066781399 -0.075165723 -389.38301 0 1419100 -389.38301 -389.38301 -0.016879078 -0.020794741 -0.017889839 -0.011952655 -389.38301 0 1419200 -389.38301 -389.38301 -0.0060567781 -0.0055382385 -0.0064294553 -0.0062026406 -389.38301 0 1419300 -389.38301 -389.38301 -2.3357229e-05 0.00011256856 -5.0785201e-06 -0.00017756173 -389.38301 0 1419400 -389.38301 -389.38301 2.3250635e-08 2.5149102e-07 -9.1009776e-09 -1.7263814e-07 -389.38301 0 1419500 -389.38301 -389.38301 -5.0602773e-08 -1.6683791e-08 -5.4266779e-08 -8.0857749e-08 -389.38301 0 1419551 -389.38301 -389.38301 1.1370023e-08 1.0936999e-08 1.5980107e-08 7.1929627e-09 -389.38301 0 Loop time of 0.921135 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382706429 -389.383008496 -389.383008496 Force two-norm initial, final = 0.0976188 2.98593e-11 Force max component initial, final = 0.0703691 1.92569e-11 Final line search alpha, max atom move = 1 1.92569e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79855 | 0.79855 | 0.79855 | 0.0 | 86.69 Neigh | 0.014068 | 0.014068 | 0.014068 | 0.0 | 1.53 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 2.79 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Other | | 0.08169 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1419551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419551 -389.33797 -389.33797 78.955539 52.642913 26.865733 157.35797 -389.33797 0 1419600 -389.33881 -389.33881 -2.8999252 -8.7657063 -11.571953 11.637883 -389.33881 0 1419700 -389.33884 -389.33884 -0.31644959 1.2062765 -1.1650892 -0.99053604 -389.33884 0 1419800 -389.33884 -389.33884 0.13241373 0.16907941 -0.02624212 0.2544039 -389.33884 0 1419900 -389.33884 -389.33884 -0.00094103757 -0.00021104269 -0.0023186747 -0.0002933953 -389.33884 0 1420000 -389.33884 -389.33884 3.3547084e-07 -4.0867677e-06 3.8004479e-06 1.2927323e-06 -389.33884 0 1420100 -389.33884 -389.33884 2.0596619e-08 3.537086e-09 5.0602354e-08 7.6504187e-09 -389.33884 0 1420184 -389.33884 -389.33884 1.1932162e-09 -4.1403305e-10 1.9298847e-09 2.0637971e-09 -389.33884 0 Loop time of 0.686767 on 1 procs for 633 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337973526 -389.338837083 -389.338837083 Force two-norm initial, final = 0.222124 3.88756e-12 Force max component initial, final = 0.189626 2.48688e-12 Final line search alpha, max atom move = 1 2.48688e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57883 | 0.57883 | 0.57883 | 0.0 | 84.28 Neigh | 0.028331 | 0.028331 | 0.028331 | 0.0 | 4.13 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 2.89 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.10 Other | | 0.05895 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1420184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420184 -389.2831 -389.2831 125.56566 93.790495 33.949233 248.95725 -389.2831 0 1420200 -389.28445 -389.28445 -6.4290282 -6.7980791 -11.217218 -1.2717872 -389.28445 0 1420300 -389.28474 -389.28474 1.0525384 1.3704882 1.2296639 0.55746318 -389.28474 0 1420400 -389.28475 -389.28475 0.40088966 0.55588275 0.34749003 0.29929621 -389.28475 0 1420500 -389.28475 -389.28475 -0.0046368933 -0.004527619 -0.0058063949 -0.0035766661 -389.28475 0 1420600 -389.28475 -389.28475 6.7545966e-06 0.00032624032 -0.0002730389 -3.293763e-05 -389.28475 0 1420700 -389.28475 -389.28475 1.3234563e-09 2.3290427e-08 8.0422359e-09 -2.7362293e-08 -389.28475 0 1420798 -389.28475 -389.28475 1.5188817e-09 2.1291889e-09 2.5807546e-09 -1.5329838e-10 -389.28475 0 Loop time of 0.687543 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283101348 -389.284745477 -389.284745477 Force two-norm initial, final = 0.3436 9.68493e-12 Force max component initial, final = 0.300056 3.11148e-12 Final line search alpha, max atom move = 1 3.11148e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58095 | 0.58095 | 0.58095 | 0.0 | 84.50 Neigh | 0.026479 | 0.026479 | 0.026479 | 0.0 | 3.85 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 2.90 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.05937 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1420798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420798 -389.22446 -389.22446 167.10515 137.40787 37.395652 326.51194 -389.22446 0 1420800 -389.22456 -389.22456 -12.25757 0.65315223 34.349701 -71.775564 -389.22456 0 1420900 -389.22694 -389.22694 -37.096238 -25.97223 -49.084401 -36.232083 -389.22694 0 1421000 -389.22696 -389.22696 -0.10045789 0.28865343 -0.039773368 -0.55025374 -389.22696 0 1421100 -389.22696 -389.22696 -0.061326607 -0.14734147 0.042038225 -0.078676577 -389.22696 0 1421200 -389.22696 -389.22696 0.6700885 0.39790309 0.61315442 0.99920799 -389.22696 0 1421300 -389.22696 -389.22696 -0.0051213602 0.00090885795 -0.0021008668 -0.014172072 -389.22696 0 1421400 -389.22696 -389.22696 -2.9459089e-05 -0.00013206773 -0.00059280365 0.00063649412 -389.22696 0 1421451 -389.22696 -389.22696 -0.00013571671 -0.00020485581 -0.00015181436 -5.0479962e-05 -389.22696 0 Loop time of 0.739012 on 1 procs for 653 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224456815 -389.226955809 -389.226955809 Force two-norm initial, final = 0.449829 7.65739e-07 Force max component initial, final = 0.393629 2.47044e-07 Final line search alpha, max atom move = 1 2.47044e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62357 | 0.62357 | 0.62357 | 0.0 | 84.38 Neigh | 0.028461 | 0.028461 | 0.028461 | 0.0 | 3.85 Comm | 0.021372 | 0.021372 | 0.021372 | 0.0 | 2.89 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.09 Other | | 0.06475 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 59 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 : 1421451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421451 -389.27398 -389.27398 -187.19281 -71.205841 -123.39463 -366.97794 -389.27398 0 1421500 -389.27613 -389.27613 3.35593 -1.4087864 7.6852756 3.7913007 -389.27613 0 1421600 -389.27624 -389.27624 -3.195216 -2.2771529 -5.1710116 -2.1374835 -389.27624 0 1421700 -389.27624 -389.27624 -3.1114791 -3.9676894 -0.88655627 -4.4801917 -389.27624 0 1421800 -389.27624 -389.27624 -1.3744829 -0.78952278 -2.8194705 -0.51445552 -389.27624 0 1421900 -389.27625 -389.27625 -0.0043092204 0.00095433182 -0.031551676 0.017669683 -389.27625 0 1422000 -389.27625 -389.27625 0.022141907 0.020513237 0.025368671 0.020543812 -389.27625 0 1422100 -389.27625 -389.27625 8.4812667e-07 2.5242348e-05 5.0790664e-06 -2.7777034e-05 -389.27625 0 1422200 -389.27625 -389.27625 -2.5839086e-07 7.8571432e-08 -2.3381869e-07 -6.1992532e-07 -389.27625 0 1422300 -389.27625 -389.27625 -4.4402191e-09 -4.6827142e-09 9.0006785e-09 -1.7638622e-08 -389.27625 0 1422324 -389.27625 -389.27625 -1.6003224e-08 -1.3874611e-08 -1.9692886e-08 -1.4442175e-08 -389.27625 0 Loop time of 0.975699 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 = -389.273982639 -389.276245902 -389.276245902 Force two-norm initial, final = 0.488236 3.42062e-11 Force max component initial, final = 0.44257 2.374e-11 Final line search alpha, max atom move = 1 2.374e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82489 | 0.82489 | 0.82489 | 0.0 | 84.54 Neigh | 0.037632 | 0.037632 | 0.037632 | 0.0 | 3.86 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 2.86 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.10 Other | | 0.0841 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1422324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422324 -389.21852 -389.21852 181.04482 154.20949 32.98999 355.93497 -389.21852 0 1422400 -389.22097 -389.22097 0.95898647 -4.575536 4.0478733 3.404622 -389.22097 0 1422500 -389.22105 -389.22105 0.04639317 -0.21106558 0.49385287 -0.14360777 -389.22105 0 1422600 -389.22105 -389.22105 -0.13315364 0.12587569 -0.72793777 0.20260118 -389.22105 0 1422700 -389.22105 -389.22105 -0.00069894888 0.0044504734 -0.010113599 0.0035662785 -389.22105 0 1422800 -389.22105 -389.22105 -0.00032685599 -0.00028597816 -0.00029471619 -0.00039987363 -389.22105 0 1422831 -389.22105 -389.22105 8.6676875e-06 3.0462611e-05 1.3544688e-06 -5.814017e-06 -389.22105 0 Loop time of 0.60485 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218519254 -389.221049611 -389.221049611 Force two-norm initial, final = 0.486581 2.8459e-07 Force max component initial, final = 0.429094 6.70499e-08 Final line search alpha, max atom move = 1 6.70499e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50147 | 0.50147 | 0.50147 | 0.0 | 82.91 Neigh | 0.032291 | 0.032291 | 0.032291 | 0.0 | 5.34 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 2.94 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.05261 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1422831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422831 -389.16843 -389.16843 201.54296 182.2866 31.03442 391.30787 -389.16843 0 1422900 -389.17121 -389.17121 2.0236518 3.7334 2.0333361 0.30421944 -389.17121 0 1423000 -389.17134 -389.17134 1.1519976 1.20852 1.0844355 1.1630373 -389.17134 0 1423100 -389.17134 -389.17134 0.40306684 0.72209933 -0.026673214 0.51377441 -389.17134 0 1423200 -389.17134 -389.17134 0.48458607 0.70006151 0.48189474 0.27180196 -389.17134 0 1423300 -389.17134 -389.17134 0.43651792 0.30874984 0.81842898 0.18237492 -389.17134 0 1423400 -389.17134 -389.17134 0.088468504 0.034396528 0.12404691 0.10696207 -389.17134 0 1423500 -389.17134 -389.17134 0.089153787 0.12468677 0.039987614 0.10278698 -389.17134 0 1423600 -389.17134 -389.17134 -0.00077841591 0.002014563 0.009081817 -0.013431628 -389.17134 0 1423611 -389.17134 -389.17134 0.0028820619 0.0006400013 0.0027926597 0.0052135248 -389.17134 0 Loop time of 0.875996 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168433853 -389.171340151 -389.171340151 Force two-norm initial, final = 0.537449 1.30894e-05 Force max component initial, final = 0.471915 6.28677e-06 Final line search alpha, max atom move = 1 6.28677e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72993 | 0.72993 | 0.72993 | 0.0 | 83.33 Neigh | 0.043875 | 0.043875 | 0.043875 | 0.0 | 5.01 Comm | 0.025795 | 0.025795 | 0.025795 | 0.0 | 2.94 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.0754 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1423611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423611 -389.12814 -389.12814 206.25979 195.07696 27.326933 396.37548 -389.12814 0 1423700 -389.13091 -389.13091 -18.637586 25.166751 -23.701048 -57.378461 -389.13091 0 1423800 -389.13097 -389.13097 -1.0214844 -1.0357474 0.24034147 -2.2690473 -389.13097 0 1423900 -389.13097 -389.13097 -1.2044651 -1.7142025 -2.1519354 0.25274248 -389.13097 0 1424000 -389.13098 -389.13098 -0.57625213 -2.8880954 1.2443495 -0.085010467 -389.13098 0 1424100 -389.13098 -389.13098 0.013235688 -0.0079687192 0.026135719 0.021540064 -389.13098 0 1424200 -389.13098 -389.13098 0.0015599802 0.017808219 -0.0027897565 -0.010338522 -389.13098 0 1424300 -389.13098 -389.13098 0.00040515239 0.0003703046 0.00064748591 0.00019766665 -389.13098 0 1424400 -389.13098 -389.13098 4.5239648e-06 7.4635647e-06 3.602215e-06 2.5061147e-06 -389.13098 0 1424500 -389.13098 -389.13098 2.0967776e-09 3.6793401e-09 1.4807261e-08 -1.2196268e-08 -389.13098 0 1424513 -389.13098 -389.13098 -1.4053946e-09 -1.8830667e-09 -1.0943949e-10 -2.2236777e-09 -389.13098 0 Loop time of 1.02274 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 = -389.128138818 -389.130976516 -389.130976516 Force two-norm initial, final = 0.546849 5.84583e-12 Force max component initial, final = 0.478236 2.68263e-12 Final line search alpha, max atom move = 1 2.68263e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85445 | 0.85445 | 0.85445 | 0.0 | 83.55 Neigh | 0.050122 | 0.050122 | 0.050122 | 0.0 | 4.90 Comm | 0.029817 | 0.029817 | 0.029817 | 0.0 | 2.92 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.09 Other | | 0.08722 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1424513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424513 -389.09946 -389.09946 192.90844 187.24903 22.994498 368.4818 -389.09946 0 1424600 -389.1017 -389.1017 -2.1720484 -2.7596363 2.7367496 -6.4932584 -389.1017 0 1424700 -389.10175 -389.10175 0.30049676 0.45133257 1.129841 -0.6796833 -389.10175 0 1424800 -389.10175 -389.10175 0.068513186 0.053896589 0.079554728 0.072088242 -389.10175 0 1424900 -389.10175 -389.10175 1.3432348e-05 -4.7229278e-05 8.8011291e-05 -4.8497076e-07 -389.10175 0 1424905 -389.10175 -389.10175 0.00012783385 -8.5828119e-05 0.0006021153 -0.00013278564 -389.10175 0 Loop time of 0.445158 on 1 procs for 392 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099464614 -389.101747753 -389.101747753 Force two-norm initial, final = 0.509213 9.91468e-07 Force max component initial, final = 0.444789 7.27308e-07 Final line search alpha, max atom move = 1 7.27308e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35698 | 0.35698 | 0.35698 | 0.0 | 80.19 Neigh | 0.037931 | 0.037931 | 0.037931 | 0.0 | 8.52 Comm | 0.013673 | 0.013673 | 0.013673 | 0.0 | 3.07 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.09 Other | | 0.03609 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1424905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424905 -389.08208 -389.08208 161.02448 155.67698 18.65277 308.74368 -389.08208 0 1425000 -389.08349 -389.08349 0.33147529 -0.26882039 0.074244883 1.1890014 -389.08349 0 1425100 -389.0835 -389.0835 1.7212394 1.90336 1.0486131 2.2117452 -389.0835 0 1425200 -389.0835 -389.0835 0.0080680225 0.081879875 -0.0046923289 -0.052983478 -389.0835 0 1425300 -389.0835 -389.0835 -0.12669479 -0.0020418899 -0.14413733 -0.23390515 -389.0835 0 1425400 -389.0835 -389.0835 -0.0011870978 -0.010936646 0.011055415 -0.0036800624 -389.0835 0 1425500 -389.0835 -389.0835 -0.013514277 -0.0023578934 -0.041055687 0.0028707501 -389.0835 0 1425600 -389.0835 -389.0835 -0.0076378211 -0.0080201041 -0.0047952824 -0.010098077 -389.0835 0 1425700 -389.0835 -389.0835 2.1917996e-07 9.3573363e-06 4.7302542e-06 -1.3430051e-05 -389.0835 0 1425784 -389.0835 -389.0835 1.2692777e-08 1.5345804e-08 8.0670262e-09 1.46655e-08 -389.0835 0 Loop time of 0.948599 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082080327 -389.083498471 -389.083498471 Force two-norm initial, final = 0.424164 3.12825e-11 Force max component initial, final = 0.372845 1.85362e-11 Final line search alpha, max atom move = 1 1.85362e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8044 | 0.8044 | 0.8044 | 0.0 | 84.80 Neigh | 0.035301 | 0.035301 | 0.035301 | 0.0 | 3.72 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 2.84 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.10 Other | | 0.08081 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1425784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425784 -389.07436 -389.07436 115.22856 103.77033 14.996065 226.91929 -389.07436 0 1425800 -389.07476 -389.07476 -5.4131793 -71.08484 34.902575 19.942727 -389.07476 0 1425900 -389.07495 -389.07495 -5.8175912 18.84444 -10.387175 -25.910039 -389.07495 0 1426000 -389.07496 -389.07496 -1.1353638 -1.0934233 -1.1052691 -1.2073991 -389.07496 0 1426100 -389.07496 -389.07496 0.00030682974 0.0029589955 -0.00045836458 -0.0015801417 -389.07496 0 1426200 -389.07496 -389.07496 -9.0623581e-06 -3.8731366e-07 3.277592e-05 -5.9575681e-05 -389.07496 0 1426300 -389.07496 -389.07496 3.0971624e-08 4.6804355e-08 2.7023094e-08 1.9087423e-08 -389.07496 0 1426398 -389.07496 -389.07496 1.988675e-08 1.6409279e-08 1.8986996e-08 2.4263976e-08 -389.07496 0 Loop time of 0.690263 on 1 procs for 614 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 = -389.074360329 -389.074960449 -389.074960449 Force two-norm initial, final = 0.304667 4.24029e-11 Force max component initial, final = 0.274133 2.93107e-11 Final line search alpha, max atom move = 1 2.93107e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56988 | 0.56988 | 0.56988 | 0.0 | 82.56 Neigh | 0.041569 | 0.041569 | 0.041569 | 0.0 | 6.02 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 2.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.05757 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1426398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426398 -389.0747 -389.0747 61.284167 38.323846 11.897904 133.63075 -389.0747 0 1426400 -389.07471 -389.07471 -6.0364334 -5.0219143 -5.7036038 -7.3837822 -389.07471 0 1426500 -389.07481 -389.07481 0.099031477 0.5556431 -1.5834154 1.3248667 -389.07481 0 1426600 -389.07481 -389.07481 0.24913232 0.018670119 0.48618165 0.2425452 -389.07481 0 1426700 -389.07481 -389.07481 0.19989996 0.32090365 0.034496163 0.24430006 -389.07481 0 1426800 -389.07481 -389.07481 -0.00088304353 -0.0050691501 0.0017289869 0.00069103265 -389.07481 0 1426900 -389.07481 -389.07481 -7.6157168e-05 -0.011693179 0.014937649 -0.0034729417 -389.07481 0 1427000 -389.07481 -389.07481 0.00055566808 0.00057637809 0.00055857079 0.00053205536 -389.07481 0 1427100 -389.07481 -389.07481 -3.9105716e-06 -3.5041017e-06 -2.3156757e-06 -5.9119373e-06 -389.07481 0 1427200 -389.07481 -389.07481 2.3041182e-07 2.2231518e-07 2.7290569e-07 1.9601459e-07 -389.07481 0 1427300 -389.07481 -389.07481 1.0871296e-09 7.7302738e-09 1.7247246e-09 -6.1936096e-09 -389.07481 0 1427314 -389.07481 -389.07481 -1.0922905e-08 -1.086111e-08 -9.6768609e-09 -1.2230746e-08 -389.07481 0 Loop time of 0.982755 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 = -389.074697328 -389.074814163 -389.074814163 Force two-norm initial, final = 0.169239 2.35869e-11 Force max component initial, final = 0.161475 1.47785e-11 Final line search alpha, max atom move = 1 1.47785e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85091 | 0.85091 | 0.85091 | 0.0 | 86.58 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 1.88 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 2.72 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.09 Other | | 0.08551 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 35 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 : 1427314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427314 -389.08224 -389.08224 5.8906888 -29.790665 10.7024 36.760332 -389.08224 0 1427400 -389.08232 -389.08232 -0.013069933 -0.015489157 -0.0087289059 -0.014991736 -389.08232 0 1427500 -389.08232 -389.08232 -0.0010022998 3.8503925e-07 -0.0032971316 0.00028984711 -389.08232 0 1427600 -389.08232 -389.08232 -1.4430384e-05 -1.5367756e-05 -1.468563e-05 -1.3237767e-05 -389.08232 0 1427700 -389.08232 -389.08232 1.6039242e-08 2.4436435e-08 2.2500884e-08 1.1804073e-09 -389.08232 0 1427800 -389.08232 -389.08232 4.7630941e-09 -7.8963253e-09 2.5134511e-08 -2.9489034e-09 -389.08232 0 1427900 -389.08232 -389.08232 1.9464039e-09 3.4345268e-09 1.6251566e-09 7.7952817e-10 -389.08232 0 1427905 -389.08232 -389.08232 -1.9362487e-09 -2.4419789e-09 -1.9688495e-09 -1.3979177e-09 -389.08232 0 Loop time of 0.625954 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082237554 -389.08232302 -389.08232302 Force two-norm initial, final = 0.066672 7.00646e-12 Force max component initial, final = 0.044425 2.95128e-12 Final line search alpha, max atom move = 1 2.95128e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54609 | 0.54609 | 0.54609 | 0.0 | 87.24 Neigh | 0.0075171 | 0.0075171 | 0.0075171 | 0.0 | 1.20 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 2.74 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.10 Other | | 0.05445 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1427905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427905 -389.09701 -389.09701 -46.367929 -92.382548 11.001649 -57.722888 -389.09701 0 1428000 -389.09746 -389.09746 1.898115 2.1474564 2.0976218 1.4492667 -389.09746 0 1428100 -389.09747 -389.09747 -0.41638537 -0.86649667 -0.4196392 0.036979775 -389.09747 0 1428200 -389.09747 -389.09747 0.0016489666 0.012736547 0.043047389 -0.050837036 -389.09747 0 1428300 -389.09747 -389.09747 -0.011159178 -0.010321657 -0.011313124 -0.011842753 -389.09747 0 1428400 -389.09747 -389.09747 0.00012528402 -3.8669189e-05 7.0193291e-05 0.00034432794 -389.09747 0 1428500 -389.09747 -389.09747 -5.6407171e-07 7.8294491e-07 -1.4974951e-06 -9.7766497e-07 -389.09747 0 1428600 -389.09747 -389.09747 -2.2973639e-10 -1.9038653e-09 -1.1083541e-09 2.3230103e-09 -389.09747 0 1428603 -389.09747 -389.09747 -9.5821201e-09 -1.479433e-08 -9.7437918e-09 -4.2082388e-09 -389.09747 0 Loop time of 0.760102 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097005222 -389.097465135 -389.097465135 Force two-norm initial, final = 0.145427 2.39708e-11 Force max component initial, final = 0.111643 1.78785e-11 Final line search alpha, max atom move = 1 1.78785e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65958 | 0.65958 | 0.65958 | 0.0 | 86.78 Neigh | 0.011595 | 0.011595 | 0.011595 | 0.0 | 1.53 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 2.75 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.10 Other | | 0.0671 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1428603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428603 -389.11953 -389.11953 -92.798268 -144.34833 11.076474 -145.12295 -389.11953 0 1428700 -389.1206 -389.1206 2.6502777 0.011026565 1.2262683 6.7135382 -389.1206 0 1428800 -389.12061 -389.12061 1.624481 -0.68638001 2.8744738 2.6853492 -389.12061 0 1428900 -389.12061 -389.12061 1.9503923 2.6090368 -0.38219613 3.6243361 -389.12061 0 1429000 -389.12061 -389.12061 0.013395945 -0.046052653 0.03971008 0.046530407 -389.12061 0 1429100 -389.12061 -389.12061 0.0065686458 0.014697622 0.0076429233 -0.0026346084 -389.12061 0 1429200 -389.12061 -389.12061 0.024530879 0.027959198 0.023289692 0.022343748 -389.12061 0 1429253 -389.12061 -389.12061 -0.0073394063 -0.0047886087 -0.0075125533 -0.009717057 -389.12061 0 Loop time of 0.724234 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119531672 -389.120613932 -389.120613932 Force two-norm initial, final = 0.262183 1.92293e-05 Force max component initial, final = 0.175354 1.17409e-05 Final line search alpha, max atom move = 1 1.17409e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61073 | 0.61073 | 0.61073 | 0.0 | 84.33 Neigh | 0.028843 | 0.028843 | 0.028843 | 0.0 | 3.98 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.88 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.06294 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1429253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429253 -389.15021 -389.15021 -129.74858 -179.94378 9.7945881 -219.09653 -389.15021 0 1429300 -389.15186 -389.15186 -12.019594 -14.003779 -12.11737 -9.9376321 -389.15186 0 1429400 -389.15193 -389.15193 -0.41544873 -0.55204625 -0.23812325 -0.45617669 -389.15193 0 1429500 -389.15193 -389.15193 -0.58779035 0.071816327 -0.78278327 -1.0524041 -389.15193 0 1429600 -389.15193 -389.15193 -0.018847888 -0.020939951 -0.019764541 -0.015839172 -389.15193 0 1429700 -389.15193 -389.15193 4.4434436e-05 0.010317555 -0.0047064906 -0.0054777608 -389.15193 0 1429714 -389.15193 -389.15193 0.00054456473 0.00052202118 0.00063571103 0.00047596198 -389.15193 0 Loop time of 0.500355 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15020667 -389.151931295 -389.151931295 Force two-norm initial, final = 0.358694 1.59443e-06 Force max component initial, final = 0.264673 7.67573e-07 Final line search alpha, max atom move = 1 7.67573e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42264 | 0.42264 | 0.42264 | 0.0 | 84.47 Neigh | 0.020389 | 0.020389 | 0.020389 | 0.0 | 4.07 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 2.87 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.04241 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1429714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429714 -389.18854 -389.18854 -153.71342 -194.66878 6.9119152 -273.38339 -389.18854 0 1429800 -389.19067 -389.19067 -1.3861943 0.31832109 -2.9920887 -1.4848154 -389.19067 0 1429900 -389.1907 -389.1907 1.2146676 0.47320004 2.6741575 0.49664529 -389.1907 0 1430000 -389.1907 -389.1907 -0.051330097 0.2314084 -0.096747379 -0.28865131 -389.1907 0 1430100 -389.1907 -389.1907 -0.14466568 -0.26201546 -0.16740572 -0.0045758614 -389.1907 0 1430200 -389.1907 -389.1907 -0.086213818 -0.10850846 -0.058659882 -0.09147311 -389.1907 0 1430300 -389.1907 -389.1907 -0.020113426 -0.065286284 -0.0096283301 0.014574335 -389.1907 0 1430400 -389.1907 -389.1907 -0.0010726722 -0.0047991156 -0.0020242807 0.0036053797 -389.1907 0 1430500 -389.1907 -389.1907 -0.00033489683 -0.00037703141 -0.00029361262 -0.00033404647 -389.1907 0 1430549 -389.1907 -389.1907 1.6952072e-07 -1.3520426e-06 1.2019715e-06 6.5863332e-07 -389.1907 0 Loop time of 0.893236 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18854257 -389.190700557 -389.190700557 Force two-norm initial, final = 0.422231 2.04483e-08 Force max component initial, final = 0.330151 5.04514e-09 Final line search alpha, max atom move = 1 5.04514e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75133 | 0.75133 | 0.75133 | 0.0 | 84.11 Neigh | 0.040134 | 0.040134 | 0.040134 | 0.0 | 4.49 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 2.90 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.09 Other | | 0.07487 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1430549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430549 -389.23259 -389.23259 -163.43524 -188.4936 3.0654337 -304.87755 -389.23259 0 1430600 -389.23473 -389.23473 -9.6440325 -13.170736 -7.9037412 -7.8576202 -389.23473 0 1430700 -389.23483 -389.23483 -0.36961256 -0.40753111 -0.24698968 -0.45431687 -389.23483 0 1430800 -389.23483 -389.23483 -0.44201484 -0.35133718 -1.0707532 0.096045915 -389.23483 0 1430900 -389.23483 -389.23483 -0.043931535 -0.048797988 -0.059675302 -0.023321315 -389.23483 0 1431000 -389.23483 -389.23483 -1.0961527e-05 -1.3285583e-05 -1.1915286e-05 -7.6837125e-06 -389.23483 0 1431100 -389.23483 -389.23483 -1.1507908e-08 -6.5644497e-07 -3.6383647e-07 9.8575772e-07 -389.23483 0 1431200 -389.23483 -389.23483 4.7132381e-09 3.7593394e-10 -1.5026016e-08 2.8789796e-08 -389.23483 0 1431300 -389.23483 -389.23483 6.3780516e-10 6.2634637e-09 4.878868e-09 -9.2289162e-09 -389.23483 0 1431311 -389.23483 -389.23483 -1.43769e-09 1.5952955e-09 2.4755728e-09 -8.3839383e-09 -389.23483 0 Loop time of 0.821684 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 = -389.232585991 -389.234834848 -389.234834848 Force two-norm initial, final = 0.449341 1.12269e-11 Force max component initial, final = 0.368058 1.01217e-11 Final line search alpha, max atom move = 1 1.01217e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69581 | 0.69581 | 0.69581 | 0.0 | 84.68 Neigh | 0.032048 | 0.032048 | 0.032048 | 0.0 | 3.90 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 2.83 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.10 Other | | 0.06958 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1431311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431311 -389.27877 -389.27877 -158.33227 -164.57885 0.41901877 -310.83697 -389.27877 0 1431400 -389.28073 -389.28073 8.3362431 7.7175133 12.131542 5.1596738 -389.28073 0 1431500 -389.28076 -389.28076 0.4839514 -0.1702463 0.92869924 0.69340127 -389.28076 0 1431600 -389.28076 -389.28076 0.86781634 1.6538583 0.077139713 0.872451 -389.28076 0 1431700 -389.28076 -389.28076 -0.034441569 0.018812512 -0.078538908 -0.043598311 -389.28076 0 1431800 -389.28076 -389.28076 -0.00012795563 -0.00022481546 -0.00046378202 0.00030473059 -389.28076 0 1431815 -389.28076 -389.28076 -0.0044346551 -0.0048923638 -0.0040932355 -0.0043183661 -389.28076 0 Loop time of 0.571756 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278773111 -389.280758193 -389.280758193 Force two-norm initial, final = 0.439512 1.01549e-05 Force max component initial, final = 0.375122 5.90286e-06 Final line search alpha, max atom move = 1 5.90286e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48226 | 0.48226 | 0.48226 | 0.0 | 84.35 Neigh | 0.022832 | 0.022832 | 0.022832 | 0.0 | 3.99 Comm | 0.016547 | 0.016547 | 0.016547 | 0.0 | 2.89 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.04949 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1431815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431815 -389.32227 -389.32227 -140.44222 -129.78123 0.44721562 -291.99264 -389.32227 0 1431900 -389.32372 -389.32372 -3.4670211 -5.6866672 0.66775932 -5.3821554 -389.32372 0 1432000 -389.32374 -389.32374 0.66950399 1.1165861 0.00020791838 0.89171792 -389.32374 0 1432100 -389.32375 -389.32375 0.42263351 0.059743191 0.35919868 0.84895865 -389.32375 0 1432200 -389.32375 -389.32375 -0.15852097 -0.18300499 -0.17316165 -0.11939628 -389.32375 0 1432300 -389.32375 -389.32375 -0.000942048 -0.0094307808 0.0035548587 0.0030497782 -389.32375 0 1432400 -389.32375 -389.32375 -4.0616169e-06 5.575681e-06 -2.206402e-05 4.3034887e-06 -389.32375 0 1432500 -389.32375 -389.32375 -7.5257553e-08 -1.4696285e-07 -1.6781038e-07 8.9000574e-08 -389.32375 0 1432600 -389.32375 -389.32375 -6.8516566e-08 -5.959492e-08 -7.7636062e-08 -6.8318715e-08 -389.32375 0 1432667 -389.32375 -389.32375 -6.1656904e-09 -5.9479796e-09 -5.6448909e-09 -6.9042009e-09 -389.32375 0 Loop time of 0.935248 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322266535 -389.323745813 -389.323745813 Force two-norm initial, final = 0.397667 1.34931e-11 Force max component initial, final = 0.352267 8.33009e-12 Final line search alpha, max atom move = 1 8.33009e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80367 | 0.80367 | 0.80367 | 0.0 | 85.93 Neigh | 0.023441 | 0.023441 | 0.023441 | 0.0 | 2.51 Comm | 0.026049 | 0.026049 | 0.026049 | 0.0 | 2.79 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.10 Other | | 0.08101 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1432667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432667 -389.35773 -389.35773 -113.9446 -93.281735 3.4189488 -251.97102 -389.35773 0 1432700 -389.35853 -389.35853 1.9136711 3.2767209 -0.17166289 2.6359553 -389.35853 0 1432800 -389.35863 -389.35863 0.67818523 0.47449858 0.81697037 0.74308673 -389.35863 0 1432900 -389.35863 -389.35863 -0.062616918 -0.0077453452 -0.11415806 -0.065947348 -389.35863 0 1433000 -389.35863 -389.35863 -0.082590652 -0.14640184 -0.053863056 -0.047507062 -389.35863 0 1433100 -389.35863 -389.35863 0.02064882 -0.062652603 0.053844893 0.07075417 -389.35863 0 1433200 -389.35863 -389.35863 -1.8356013e-05 2.2003919e-05 -2.6895712e-05 -5.0176244e-05 -389.35863 0 1433300 -389.35863 -389.35863 3.6366711e-06 -1.8886898e-07 -6.7209308e-06 1.7819813e-05 -389.35863 0 1433400 -389.35863 -389.35863 6.2802815e-08 -3.4894692e-07 1.0081512e-06 -4.707958e-07 -389.35863 0 1433500 -389.35863 -389.35863 1.3865797e-08 -1.1299853e-08 2.4666621e-08 2.8230622e-08 -389.35863 0 1433526 -389.35863 -389.35863 1.9918096e-08 1.1990865e-08 2.411919e-08 2.3644232e-08 -389.35863 0 Loop time of 0.92883 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357727998 -389.358627132 -389.358627132 Force two-norm initial, final = 0.332277 6.5562e-11 Force max component initial, final = 0.303902 2.9081e-11 Final line search alpha, max atom move = 1 2.9081e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80247 | 0.80247 | 0.80247 | 0.0 | 86.40 Neigh | 0.018936 | 0.018936 | 0.018936 | 0.0 | 2.04 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 2.75 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.08079 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1433526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433526 -389.38019 -389.38019 -82.584048 -61.984922 9.1359503 -194.90317 -389.38019 0 1433600 -389.38058 -389.38058 -0.83042223 -0.21330541 -0.7218553 -1.556106 -389.38058 0 1433700 -389.38059 -389.38059 -0.10834552 -0.068208425 -0.15285164 -0.1039765 -389.38059 0 1433800 -389.38059 -389.38059 -0.55876396 -1.2060063 -0.11846471 -0.35182086 -389.38059 0 1433900 -389.38059 -389.38059 -0.065435055 -0.10975276 -0.055082651 -0.031469756 -389.38059 0 1434000 -389.38059 -389.38059 -0.0004216811 -0.0018962322 -0.00082336066 0.0014545496 -389.38059 0 1434100 -389.38059 -389.38059 5.3076141e-06 4.4840869e-05 5.2148613e-06 -3.4132889e-05 -389.38059 0 1434200 -389.38059 -389.38059 5.0802173e-06 5.8283725e-06 3.9700947e-06 5.4421846e-06 -389.38059 0 1434300 -389.38059 -389.38059 -1.5170794e-08 -1.1986755e-08 5.7136811e-08 -9.0662438e-08 -389.38059 0 1434355 -389.38059 -389.38059 -2.1186074e-09 -2.9107193e-09 -2.1015478e-09 -1.3435552e-09 -389.38059 0 Loop time of 0.920225 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 = -389.380194384 -389.3805928 -389.3805928 Force two-norm initial, final = 0.25065 5.0407e-12 Force max component initial, final = 0.235022 3.5093e-12 Final line search alpha, max atom move = 1 3.5093e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79172 | 0.79172 | 0.79172 | 0.0 | 86.04 Neigh | 0.021806 | 0.021806 | 0.021806 | 0.0 | 2.37 Comm | 0.025508 | 0.025508 | 0.025508 | 0.0 | 2.77 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.08014 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1434355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434355 -389.3859 -389.3859 -47.213591 -36.049071 18.373579 -123.96528 -389.3859 0 1434400 -389.38599 -389.38599 -3.1408883 -5.290219 -3.6094951 -0.52295087 -389.38599 0 1434500 -389.386 -389.386 -0.30565032 -0.34250475 -0.33032469 -0.24412152 -389.386 0 1434600 -389.386 -389.386 0.097402536 0.10156861 0.088626395 0.1020126 -389.386 0 1434655 -389.386 -389.386 -0.003921381 -0.018131506 0.0086160212 -0.0022486582 -389.386 0 Loop time of 0.35973 on 1 procs for 300 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385901554 -389.385996233 -389.385996233 Force two-norm initial, final = 0.157871 2.78726e-05 Force max component initial, final = 0.14946 2.18587e-05 Final line search alpha, max atom move = 1 2.18587e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29139 | 0.29139 | 0.29139 | 0.0 | 81.00 Neigh | 0.026599 | 0.026599 | 0.026599 | 0.0 | 7.39 Comm | 0.010937 | 0.010937 | 0.010937 | 0.0 | 3.04 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.10 Other | | 0.03038 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1434655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434655 -389.37284 -389.37284 -7.1970197 -13.291466 30.949327 -39.248921 -389.37284 0 1434700 -389.37292 -389.37292 1.6092409 3.4169798 1.7958291 -0.38508613 -389.37292 0 1434800 -389.37292 -389.37292 0.033093828 0.37484661 0.084448698 -0.36001382 -389.37292 0 1434900 -389.37292 -389.37292 -0.083564876 -0.024620856 -0.090615353 -0.13545842 -389.37292 0 1435000 -389.37292 -389.37292 -0.10869099 -0.043211507 -0.13170713 -0.15115432 -389.37292 0 1435100 -389.37292 -389.37292 0.0017380274 0.0017544437 0.0019347128 0.0015249258 -389.37292 0 1435200 -389.37292 -389.37292 1.5621057e-05 2.3297765e-05 7.5590024e-06 1.6006404e-05 -389.37292 0 1435300 -389.37292 -389.37292 8.8771504e-09 7.9002393e-09 2.2946557e-08 -4.2153456e-09 -389.37292 0 1435400 -389.37292 -389.37292 -1.351759e-08 -1.2520832e-08 -1.375798e-08 -1.4273958e-08 -389.37292 0 1435439 -389.37292 -389.37292 -2.2180126e-09 -5.0439923e-09 3.7061886e-10 -1.9806644e-09 -389.37292 0 Loop time of 0.84809 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372842308 -389.372921445 -389.372921445 Force two-norm initial, final = 0.0709789 7.23713e-12 Force max component initial, final = 0.0473172 6.08099e-12 Final line search alpha, max atom move = 1 6.08099e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74613 | 0.74613 | 0.74613 | 0.0 | 87.98 Neigh | 0.003329 | 0.003329 | 0.003329 | 0.0 | 0.39 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 2.68 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.10 Other | | 0.07488 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1435439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435439 -389.34102 -389.34102 39.432114 15.559684 45.200385 57.536272 -389.34102 0 1435500 -389.34145 -389.34145 -0.7221677 -0.79590146 -0.54727358 -0.82332805 -389.34145 0 1435600 -389.34145 -389.34145 0.61555722 0.82681244 0.90219154 0.11766769 -389.34145 0 1435700 -389.34145 -389.34145 0.05102243 0.043504772 0.079639577 0.029922942 -389.34145 0 1435800 -389.34145 -389.34145 0.079909162 0.065178812 0.073433856 0.10111482 -389.34145 0 1435900 -389.34145 -389.34145 1.1131562e-05 -0.00030106172 0.00044130519 -0.00010684878 -389.34145 0 1436000 -389.34145 -389.34145 7.2921114e-07 7.2462953e-07 9.1394681e-07 5.4905707e-07 -389.34145 0 1436074 -389.34145 -389.34145 2.6714038e-09 5.8755581e-09 1.2550429e-10 2.0131491e-09 -389.34145 0 Loop time of 0.659695 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341015055 -389.341449345 -389.341449345 Force two-norm initial, final = 0.114929 1.24735e-11 Force max component initial, final = 0.0693635 7.08433e-12 Final line search alpha, max atom move = 1 7.08433e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58139 | 0.58139 | 0.58139 | 0.0 | 88.13 Neigh | 0.0024045 | 0.0024045 | 0.0024045 | 0.0 | 0.36 Comm | 0.017551 | 0.017551 | 0.017551 | 0.0 | 2.66 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.05754 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1436074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436074 -389.29279 -389.29279 91.160675 53.827317 59.070226 160.58448 -389.29279 0 1436100 -389.29392 -389.29392 13.601827 20.650822 3.9218711 16.232787 -389.29392 0 1436200 -389.294 -389.294 -1.9924301 -2.4772388 -1.6309901 -1.8690614 -389.294 0 1436300 -389.294 -389.294 -0.32858496 -0.56927532 0.19075913 -0.60723867 -389.294 0 1436400 -389.294 -389.294 -0.04411899 -0.10515319 -0.09079215 0.063588372 -389.294 0 1436500 -389.294 -389.294 -0.1403374 -0.17191836 -0.13456899 -0.11452486 -389.294 0 1436600 -389.294 -389.294 0.0037448727 0.003477417 0.004691415 0.0030657861 -389.294 0 1436700 -389.294 -389.294 -8.8944293e-05 -9.8755239e-05 -8.1364886e-05 -8.6712753e-05 -389.294 0 1436800 -389.294 -389.294 -8.160088e-09 1.5203656e-07 -2.5703812e-07 8.0521301e-08 -389.294 0 1436886 -389.294 -389.294 -2.6912532e-10 3.8087712e-08 -2.2321308e-08 -1.657378e-08 -389.294 0 Loop time of 0.882377 on 1 procs for 812 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292785123 -389.293996075 -389.293996075 Force two-norm initial, final = 0.24183 6.1187e-11 Force max component initial, final = 0.193612 4.59331e-11 Final line search alpha, max atom move = 1 4.59331e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76054 | 0.76054 | 0.76054 | 0.0 | 86.19 Neigh | 0.019342 | 0.019342 | 0.019342 | 0.0 | 2.19 Comm | 0.024362 | 0.024362 | 0.024362 | 0.0 | 2.76 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.10 Other | | 0.07707 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1436886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436886 -389.23298 -389.23298 143.55334 98.317461 70.108654 262.23389 -389.23298 0 1436900 -389.23497 -389.23497 45.17664 54.247938 59.762668 21.519315 -389.23497 0 1437000 -389.23534 -389.23534 4.0073576 7.4966658 4.2872869 0.23812022 -389.23534 0 1437100 -389.23535 -389.23535 2.6275911 2.4820965 0.3774062 5.0232705 -389.23535 0 1437200 -389.23536 -389.23536 2.2216782 0.23630417 3.8107438 2.6179868 -389.23536 0 1437300 -389.23537 -389.23537 -1.0529507 -1.1469302 -0.96581889 -1.0461029 -389.23537 0 1437400 -389.23537 -389.23537 0.043966047 0.044988986 0.069226323 0.01768283 -389.23537 0 1437500 -389.23537 -389.23537 -0.0001782583 -0.00022534354 -0.00016519704 -0.00014423433 -389.23537 0 1437600 -389.23537 -389.23537 -1.5119327e-10 -3.2872117e-07 1.008549e-07 2.2741269e-07 -389.23537 0 1437681 -389.23537 -389.23537 -2.6498007e-09 -3.6849571e-09 -3.9672318e-09 -2.9721325e-10 -389.23537 0 Loop time of 0.874087 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232983186 -389.235368663 -389.235368663 Force two-norm initial, final = 0.375671 7.54743e-12 Force max component initial, final = 0.316228 4.7855e-12 Final line search alpha, max atom move = 1 4.7855e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73801 | 0.73801 | 0.73801 | 0.0 | 84.43 Neigh | 0.035875 | 0.035875 | 0.035875 | 0.0 | 4.10 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 2.86 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07419 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1437681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437681 -389.16844 -389.16844 192.51244 146.70285 76.352648 354.48184 -389.16844 0 1437700 -389.17187 -389.17187 -91.974877 -47.497221 -163.77521 -64.652197 -389.17187 0 1437800 -389.17226 -389.17226 -1.6494836 -4.7755841 0.56189022 -0.73475706 -389.17226 0 1437900 -389.17227 -389.17227 0.31170521 0.0049590431 0.47021816 0.45993843 -389.17227 0 1438000 -389.17227 -389.17227 0.39347753 0.42524987 -0.014750116 0.76993282 -389.17227 0 1438100 -389.17227 -389.17227 0.094806588 0.1302625 0.11243919 0.041718077 -389.17227 0 1438200 -389.17227 -389.17227 0.12341251 -0.31278101 0.08939233 0.59362621 -389.17227 0 1438300 -389.17227 -389.17227 0.01623336 -0.016928837 -0.013055005 0.078683922 -389.17227 0 1438400 -389.17227 -389.17227 0.0013283631 0.0014380329 0.0018723328 0.00067472362 -389.17227 0 1438500 -389.17227 -389.17227 0.00014833465 0.0001671542 0.00010049119 0.00017735856 -389.17227 0 1438541 -389.17227 -389.17227 -3.671326e-06 -2.194336e-05 -4.8517796e-06 1.5781162e-05 -389.17227 0 Loop time of 0.960099 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168439372 -389.172268331 -389.172268331 Force two-norm initial, final = 0.500482 3.35888e-08 Force max component initial, final = 0.427605 2.64826e-08 Final line search alpha, max atom move = 1 2.64826e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81786 | 0.81786 | 0.81786 | 0.0 | 85.18 Neigh | 0.031236 | 0.031236 | 0.031236 | 0.0 | 3.25 Comm | 0.026976 | 0.026976 | 0.026976 | 0.0 | 2.81 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.10 Other | | 0.0829 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1438541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438541 -389.10694 -389.10694 234.82729 198.32291 77.008115 429.15085 -389.10694 0 1438600 -389.11186 -389.11186 -0.54796271 0.68463796 -1.7479975 -0.58052863 -389.11186 0 1438700 -389.11221 -389.11221 3.331175 -1.571632 8.1478599 3.417297 -389.11221 0 1438800 -389.11221 -389.11221 0.65399437 1.2753169 0.56141985 0.12524635 -389.11221 0 1438900 -389.11222 -389.11222 -0.95753629 -0.91721888 -0.45040822 -1.5049818 -389.11222 0 1439000 -389.11222 -389.11222 0.2324197 0.26607778 0.1241103 0.30707102 -389.11222 0 1439058 -389.11222 -389.11222 0.041415636 0.02326822 0.074799393 0.026179295 -389.11222 0 Loop time of 0.584576 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 = -389.106938492 -389.112215796 -389.112215796 Force two-norm initial, final = 0.606176 0.000141002 Force max component initial, final = 0.517908 9.03299e-05 Final line search alpha, max atom move = 1 9.03299e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.489 | 0.489 | 0.489 | 0.0 | 83.65 Neigh | 0.028442 | 0.028442 | 0.028442 | 0.0 | 4.87 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 2.91 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.09 Other | | 0.04945 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 59 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 : 1439058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439058 -389.05567 -389.05567 264.93609 246.0737 71.816364 476.91821 -389.05567 0 1439100 -389.06153 -389.06153 -4.1706669 -0.85612644 -10.053015 -1.6028589 -389.06153 0 1439200 -389.06196 -389.06196 -1.3995559 -1.8106832 0.34674144 -2.7347259 -389.06196 0 1439300 -389.06196 -389.06196 1.0506567 1.2119417 2.3846442 -0.4446158 -389.06196 0 1439400 -389.06196 -389.06196 0.64154502 2.2202589 -0.51140742 0.21578362 -389.06196 0 1439500 -389.06196 -389.06196 -0.14499337 -0.027385975 -0.21731324 -0.1902809 -389.06196 0 1439600 -389.06196 -389.06196 6.26966e-05 -0.0065034458 0.0049943594 0.0016971762 -389.06196 0 1439700 -389.06196 -389.06196 5.7732812e-07 2.9511542e-06 1.0376264e-06 -2.2567962e-06 -389.06196 0 1439800 -389.06196 -389.06196 -7.862304e-08 1.9611171e-08 -2.2763052e-07 -2.7849768e-08 -389.06196 0 1439900 -389.06196 -389.06196 -1.0361276e-08 2.321746e-09 -1.892944e-08 -1.4476134e-08 -389.06196 0 1439950 -389.06196 -389.06196 -3.210895e-09 -4.7154025e-09 -2.1435729e-09 -2.7737096e-09 -389.06196 0 Loop time of 0.974032 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 = -389.055669739 -389.061959467 -389.061959467 Force two-norm initial, final = 0.679635 8.75669e-12 Force max component initial, final = 0.575889 5.69733e-12 Final line search alpha, max atom move = 1 5.69733e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8255 | 0.8255 | 0.8255 | 0.0 | 84.75 Neigh | 0.036559 | 0.036559 | 0.036559 | 0.0 | 3.75 Comm | 0.027919 | 0.027919 | 0.027919 | 0.0 | 2.87 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.10 Other | | 0.08293 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 75 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 : 1439950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439950 -389.01935 -389.01935 276.10667 278.68276 61.152358 488.48489 -389.01935 0 1440000 -389.02528 -389.02528 3.576833 4.9510656 5.7119609 0.0674724 -389.02528 0 1440100 -389.0257 -389.0257 4.5938739 5.3030426 -1.0386996 9.5172786 -389.0257 0 1440200 -389.02572 -389.02572 2.5979735 0.13868574 0.43282239 7.2224123 -389.02572 0 1440300 -389.02572 -389.02572 1.8014036 4.2504499 1.33415 -0.18038919 -389.02572 0 1440400 -389.02572 -389.02572 0.2193899 -0.080460238 0.78573099 -0.047101052 -389.02572 0 1440500 -389.02572 -389.02572 -0.00023776206 4.0544407e-05 -0.0040788264 0.0033249958 -389.02572 0 1440600 -389.02572 -389.02572 4.0098718e-06 7.7109579e-07 8.2179881e-07 1.0436721e-05 -389.02572 0 1440638 -389.02572 -389.02572 -9.9821609e-07 6.7152467e-07 -3.7241558e-06 5.7982884e-08 -389.02572 0 Loop time of 0.807881 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 = -389.019350252 -389.025724456 -389.025724456 Force two-norm initial, final = 0.7056 8.28866e-09 Force max component initial, final = 0.590262 4.5044e-09 Final line search alpha, max atom move = 1 4.5044e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64902 | 0.64902 | 0.64902 | 0.0 | 80.34 Neigh | 0.066929 | 0.066929 | 0.066929 | 0.0 | 8.28 Comm | 0.024886 | 0.024886 | 0.024886 | 0.0 | 3.08 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.06618 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 126 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 : 1440638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440638 -388.99873 -388.99873 263.86951 286.0071 47.031254 458.57019 -388.99873 0 1440700 -389.00385 -389.00385 5.0463655 2.0755299 6.7773497 6.2862169 -389.00385 0 1440800 -389.00406 -389.00406 -0.70226675 0.19492958 -0.30923195 -1.9924979 -389.00406 0 1440900 -389.00406 -389.00406 0.5411473 -1.3083006 0.85113055 2.080612 -389.00406 0 1441000 -389.00406 -389.00406 -0.36712443 -0.57016338 -0.25490346 -0.27630645 -389.00406 0 1441086 -389.00406 -389.00406 -0.001484219 0.002816037 -0.015316831 0.0080481364 -389.00406 0 Loop time of 0.521518 on 1 procs for 448 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 = -388.998727293 -389.004062 -389.004062 Force two-norm initial, final = 0.673323 2.42451e-05 Force max component initial, final = 0.554523 1.85392e-05 Final line search alpha, max atom move = 1 1.85392e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42363 | 0.42363 | 0.42363 | 0.0 | 81.23 Neigh | 0.038117 | 0.038117 | 0.038117 | 0.0 | 7.31 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 3.03 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04344 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1441086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441086 -388.99063 -388.99063 227.98322 262.92288 31.613249 389.41354 -388.99063 0 1441100 -388.99298 -388.99298 -207.82525 -269.51804 -195.92164 -158.03608 -388.99298 0 1441200 -388.99419 -388.99419 -5.0487388 -5.0114855 -3.868638 -6.2660931 -388.99419 0 1441300 -388.99421 -388.99421 -1.6568395 -3.5626663 -3.1480843 1.7402321 -388.99421 0 1441400 -388.99421 -388.99421 -0.057313454 -0.060395686 -0.026037513 -0.085507163 -388.99421 0 1441500 -388.99421 -388.99421 -0.019967123 -0.019106612 -0.033295729 -0.0074990295 -388.99421 0 1441600 -388.99421 -388.99421 -0.00044151278 -0.00062467876 0.0062965313 -0.0069963909 -388.99421 0 1441700 -388.99421 -388.99421 -0.00088082077 -0.0029410327 -0.0012169912 0.0015155616 -388.99421 0 1441800 -388.99421 -388.99421 -9.9501417e-05 -0.00010670673 -0.00010434735 -8.7450167e-05 -388.99421 0 1441900 -388.99421 -388.99421 1.822696e-09 3.0678833e-10 5.3445756e-10 4.626842e-09 -388.99421 0 1441942 -388.99421 -388.99421 8.6230896e-10 -1.1026238e-09 1.1463049e-09 2.5432458e-09 -388.99421 0 Loop time of 0.947773 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990634178 -388.994211998 -388.994211998 Force two-norm initial, final = 0.582291 1.18527e-11 Force max component initial, final = 0.471225 3.07748e-12 Final line search alpha, max atom move = 1 3.07748e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7935 | 0.7935 | 0.7935 | 0.0 | 83.72 Neigh | 0.045855 | 0.045855 | 0.045855 | 0.0 | 4.84 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 2.88 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.07996 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 94 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 : 1441942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441942 -388.99 -388.99 173.20546 211.65678 16.660808 291.2988 -388.99 0 1442000 -388.99169 -388.99169 8.7657244 8.9887411 8.7981929 8.5102392 -388.99169 0 1442100 -388.99183 -388.99183 2.060067 3.4045859 1.6198673 1.1557476 -388.99183 0 1442200 -388.99184 -388.99184 0.24755238 0.67392402 -1.0492701 1.1180032 -388.99184 0 1442300 -388.99184 -388.99184 -0.16714296 -1.3701039 0.72451439 0.14416058 -388.99184 0 1442400 -388.99184 -388.99184 -0.017977961 -0.018759327 -0.017960164 -0.017214392 -388.99184 0 1442500 -388.99184 -388.99184 0.0029952582 0.0080123728 0.0023864343 -0.0014130325 -388.99184 0 1442545 -388.99184 -388.99184 -5.6955524e-07 -7.935809e-06 -2.0944714e-05 2.7171857e-05 -388.99184 0 Loop time of 0.664751 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 = -388.990001398 -388.99183593 -388.99183593 Force two-norm initial, final = 0.444343 6.69017e-08 Force max component initial, final = 0.352702 3.28991e-08 Final line search alpha, max atom move = 1 3.28991e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56156 | 0.56156 | 0.56156 | 0.0 | 84.48 Neigh | 0.026731 | 0.026731 | 0.026731 | 0.0 | 4.02 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 2.85 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.09 Other | | 0.05674 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1442545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442545 -388.99233 -388.99233 109.16316 142.14058 3.4209561 181.92794 -388.99233 0 1442600 -388.99292 -388.99292 2.0975167 0.94503069 3.2484368 2.0990827 -388.99292 0 1442700 -388.99295 -388.99295 -1.5517293 -2.1185741 -0.45505371 -2.0815601 -388.99295 0 1442800 -388.99296 -388.99296 -2.3521357 -1.1566144 -3.8610829 -2.0387098 -388.99296 0 1442900 -388.99296 -388.99296 -0.71015791 -1.2048202 -0.92677622 0.00112269 -388.99296 0 1443000 -388.99296 -388.99296 0.087214547 0.10893964 0.12668618 0.026017814 -388.99296 0 1443100 -388.99296 -388.99296 0.2160253 0.22080163 0.35891769 0.068356568 -388.99296 0 1443200 -388.99296 -388.99296 0.25592653 0.30694855 0.39987615 0.060954892 -388.99296 0 1443300 -388.99296 -388.99296 0.29043683 0.2784939 0.30562426 0.28719233 -388.99296 0 1443400 -388.99296 -388.99296 0.029455955 0.035294958 -0.003190857 0.056263763 -388.99296 0 1443500 -388.99296 -388.99296 0.00028312209 0.00020637996 4.3352808e-05 0.00059963349 -388.99296 0 1443583 -388.99296 -388.99296 -5.898646e-05 -1.5925135e-05 -4.800484e-05 -0.0001130294 -388.99296 0 Loop time of 1.14586 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992334887 -388.992961401 -388.992961401 Force two-norm initial, final = 0.283582 2.04599e-07 Force max component initial, final = 0.220368 1.36911e-07 Final line search alpha, max atom move = 1 1.36911e-07 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99461 | 0.99461 | 0.99461 | 0.0 | 86.80 Neigh | 0.018018 | 0.018018 | 0.018018 | 0.0 | 1.57 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 2.74 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.10 Other | | 0.1005 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1443583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443583 -388.99496 -388.99496 40.662109 61.605576 -8.4854619 68.866213 -388.99496 0 1443600 -388.995 -388.995 3.27418 -2.2148823 3.304101 8.7333213 -388.995 0 1443700 -388.99502 -388.99502 -0.14423613 -0.1442817 -0.18344404 -0.10498266 -388.99502 0 1443800 -388.99502 -388.99502 0.13439929 -0.051799747 0.14387169 0.31112593 -388.99502 0 1443900 -388.99502 -388.99502 -9.9498232e-05 -7.6823473e-06 -0.000158753 -0.00013205935 -388.99502 0 1444000 -388.99502 -388.99502 -5.7322941e-07 -4.6058856e-07 -4.9127689e-07 -7.6782278e-07 -388.99502 0 1444099 -388.99502 -388.99502 -6.5715551e-09 -3.588466e-09 -6.6966239e-09 -9.4295754e-09 -388.99502 0 Loop time of 0.552377 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.9949599 -388.995017096 -388.995017096 Force two-norm initial, final = 0.113023 2.1218e-11 Force max component initial, final = 0.0834378 1.14248e-11 Final line search alpha, max atom move = 1 1.14248e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47642 | 0.47642 | 0.47642 | 0.0 | 86.25 Neigh | 0.011263 | 0.011263 | 0.011263 | 0.0 | 2.04 Comm | 0.015492 | 0.015492 | 0.015492 | 0.0 | 2.80 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04854 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1444099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444099 -388.99697 -388.99697 -29.370917 -23.745017 -19.395534 -44.9722 -388.99697 0 1444100 -388.99697 -388.99697 6.1813834 10.069117 13.164155 -4.6891222 -388.99697 0 1444200 -388.99707 -388.99707 -0.63797272 -0.18503392 -0.83271306 -0.89617118 -388.99707 0 1444300 -388.99707 -388.99707 -0.47402709 -0.45921633 -0.33443544 -0.62842951 -388.99707 0 1444400 -388.99707 -388.99707 -0.0017498019 -0.0041681231 -0.0056056863 0.0045244038 -388.99707 0 1444500 -388.99707 -388.99707 -0.0028718882 -0.0024251944 -0.0018762088 -0.0043142615 -388.99707 0 1444600 -388.99707 -388.99707 -6.2542579e-07 -1.4718137e-06 -3.7364834e-06 3.3320197e-06 -388.99707 0 1444700 -388.99707 -388.99707 4.2163838e-09 6.6800958e-10 4.1303176e-09 7.8508241e-09 -388.99707 0 1444709 -388.99707 -388.99707 -4.5787857e-09 -1.8884743e-09 -4.3987728e-09 -7.4491099e-09 -388.99707 0 Loop time of 0.654593 on 1 procs for 610 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99696545 -388.997068822 -388.997068822 Force two-norm initial, final = 0.0701794 1.52611e-11 Force max component initial, final = 0.0544924 9.02596e-12 Final line search alpha, max atom move = 1 9.02596e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.563 | 0.563 | 0.563 | 0.0 | 86.01 Neigh | 0.014628 | 0.014628 | 0.014628 | 0.0 | 2.23 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 2.80 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.05787 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444709 -388.99913 -388.99913 -96.823243 -105.94922 -29.464819 -155.05569 -388.99913 0 1444800 -388.99985 -388.99985 -2.6828947 -0.69534422 -6.133917 -1.219423 -388.99985 0 1444900 -388.99986 -388.99986 -0.86143146 -0.45181437 -1.1278465 -1.0046335 -388.99986 0 1445000 -388.99986 -388.99986 -0.73767458 -0.91446067 -1.1953863 -0.10317673 -388.99986 0 1445100 -388.99986 -388.99986 0.14938995 -0.00035547509 0.19652377 0.25200155 -388.99986 0 1445200 -388.99986 -388.99986 -0.015462468 -0.01773592 -0.023523432 -0.0051280508 -388.99986 0 1445300 -388.99986 -388.99986 -0.0023070609 0.0047652632 0.0045780712 -0.016264517 -388.99986 0 1445400 -388.99986 -388.99986 0.0032931849 0.0016849236 0.0018907753 0.006303856 -388.99986 0 1445500 -388.99986 -388.99986 1.413823e-07 -3.4482683e-06 -2.3716024e-06 6.2440176e-06 -388.99986 0 1445600 -388.99986 -388.99986 3.4473701e-09 1.2712862e-09 9.6132593e-09 -5.4243537e-10 -388.99986 0 1445685 -388.99986 -388.99986 -3.4946727e-10 1.3089564e-09 -2.0059558e-09 -3.514024e-10 -388.99986 0 Loop time of 1.03234 on 1 procs for 976 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 = -388.99912769 -388.99985552 -388.99985552 Force two-norm initial, final = 0.237397 5.44043e-12 Force max component initial, final = 0.187865 2.42969e-12 Final line search alpha, max atom move = 1 2.42969e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88591 | 0.88591 | 0.88591 | 0.0 | 85.82 Neigh | 0.026565 | 0.026565 | 0.026565 | 0.0 | 2.57 Comm | 0.02898 | 0.02898 | 0.02898 | 0.0 | 2.81 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.10 Other | | 0.08962 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1445685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445685 -389.00387 -389.00387 -159.22018 -178.66435 -39.163131 -259.83305 -389.00387 0 1445700 -389.00529 -389.00529 -7.7073461 -3.9029975 -8.0971721 -11.121869 -389.00529 0 1445800 -389.00575 -389.00575 5.3985244 6.6639937 5.3523438 4.1792357 -389.00575 0 1445900 -389.00576 -389.00576 0.68447344 0.70249628 0.6351273 0.71579675 -389.00576 0 1446000 -389.00576 -389.00576 0.0018994018 -0.0066224182 0.078178316 -0.065857693 -389.00576 0 1446100 -389.00576 -389.00576 0.009885586 0.012833259 0.021790528 -0.0049670288 -389.00576 0 1446200 -389.00576 -389.00576 0.00012801176 0.00049820904 -0.00022796597 0.00011379221 -389.00576 0 1446300 -389.00576 -389.00576 2.2467335e-05 2.4439247e-05 2.0152746e-05 2.2810011e-05 -389.00576 0 1446400 -389.00576 -389.00576 -3.4401139e-09 -5.2099936e-09 -3.8559242e-09 -1.254424e-09 -389.00576 0 1446442 -389.00576 -389.00576 -1.4899335e-08 -9.9993415e-09 -1.9929265e-08 -1.4769399e-08 -389.00576 0 Loop time of 0.829732 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003866785 -389.005758072 -389.005758072 Force two-norm initial, final = 0.395365 3.25654e-11 Force max component initial, final = 0.314738 2.41285e-11 Final line search alpha, max atom move = 1 2.41285e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69593 | 0.69593 | 0.69593 | 0.0 | 83.87 Neigh | 0.037819 | 0.037819 | 0.037819 | 0.0 | 4.56 Comm | 0.024432 | 0.024432 | 0.024432 | 0.0 | 2.94 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.0706 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1446442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446442 -389.01495 -389.01495 -215.3164 -237.7541 -49.668983 -358.52612 -389.01495 0 1446500 -389.01814 -389.01814 21.597324 42.400575 7.6876592 14.703739 -389.01814 0 1446600 -389.01845 -389.01845 0.040154608 -1.5687762 4.0535678 -2.3643278 -389.01845 0 1446700 -389.01845 -389.01845 0.13709573 -0.29684024 0.424557 0.28357044 -389.01845 0 1446800 -389.01845 -389.01845 -0.20077446 -0.19837996 0.0013374433 -0.40528086 -389.01845 0 1446900 -389.01845 -389.01845 -0.01813287 -0.018792956 -0.017096705 -0.018508947 -389.01845 0 1446952 -389.01845 -389.01845 -0.0033837575 -0.020519795 -0.0069923863 0.017360909 -389.01845 0 Loop time of 0.536717 on 1 procs for 510 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 = -389.014948553 -389.018453575 -389.018453575 Force two-norm initial, final = 0.538368 3.63586e-05 Force max component initial, final = 0.434117 2.48369e-05 Final line search alpha, max atom move = 1 2.48369e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44433 | 0.44433 | 0.44433 | 0.0 | 82.79 Neigh | 0.031383 | 0.031383 | 0.031383 | 0.0 | 5.85 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 2.95 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.10 Other | | 0.04453 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1446952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446952 -389.0368 -389.0368 -262.11475 -277.83239 -61.5231 -446.98877 -389.0368 0 1447000 -389.0417 -389.0417 29.669403 -26.224362 81.324178 33.908392 -389.0417 0 1447100 -389.04208 -389.04208 0.020203826 0.45401258 -0.4237628 0.0303617 -389.04208 0 1447200 -389.04209 -389.04209 3.5966964 3.4484505 3.8720835 3.4695551 -389.04209 0 1447300 -389.04209 -389.04209 0.24953697 0.47799541 -0.009767963 0.28038346 -389.04209 0 1447400 -389.04209 -389.04209 0.28690078 -0.048188744 0.45242375 0.45646733 -389.04209 0 1447500 -389.04209 -389.04209 0.11903867 0.16338258 0.097147359 0.096586073 -389.04209 0 1447600 -389.04209 -389.04209 0.0040896955 0.0099099681 -0.0024915235 0.0048506419 -389.04209 0 1447700 -389.04209 -389.04209 0.018555426 0.011816487 0.019894844 0.023954946 -389.04209 0 1447800 -389.04209 -389.04209 8.0147296e-06 5.1340079e-05 8.3359275e-06 -3.5631818e-05 -389.04209 0 1447900 -389.04209 -389.04209 4.1420579e-06 8.0508186e-06 -3.9801875e-06 8.3555425e-06 -389.04209 0 1448000 -389.04209 -389.04209 2.0908632e-08 -3.3531036e-08 3.4110545e-08 6.2146386e-08 -389.04209 0 1448100 -389.04209 -389.04209 -3.3377258e-08 1.2453991e-09 -5.2095852e-08 -4.928132e-08 -389.04209 0 1448172 -389.04209 -389.04209 1.9020232e-09 4.1660758e-09 1.0610093e-09 4.7898439e-10 -389.04209 0 Loop time of 1.31273 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036799368 -389.042085983 -389.042085983 Force two-norm initial, final = 0.658758 5.5424e-12 Force max component initial, final = 0.540941 5.03933e-12 Final line search alpha, max atom move = 1 5.03933e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 85.90 Neigh | 0.031953 | 0.031953 | 0.031953 | 0.0 | 2.43 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 2.80 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.10 Other | | 0.1149 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 68 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 : 1448172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448172 -389.07311 -389.07311 -294.57012 -293.03045 -73.841263 -516.83865 -389.07311 0 1448200 -389.07884 -389.07884 20.689936 30.149654 1.3764354 30.543719 -389.07884 0 1448300 -389.07978 -389.07978 -2.3686127 0.97697376 -9.4100745 1.3272626 -389.07978 0 1448400 -389.07979 -389.07979 1.6167457 1.5319532 0.79804546 2.5202384 -389.07979 0 1448500 -389.07979 -389.07979 1.7397955 4.0217576 0.4049919 0.79263696 -389.07979 0 1448600 -389.07979 -389.07979 -0.47951865 -0.78591774 -0.054612709 -0.59802552 -389.07979 0 1448700 -389.07979 -389.07979 -0.086390568 0.038058917 -0.23439262 -0.062837998 -389.07979 0 1448800 -389.07979 -389.07979 -0.0060120906 -0.0038545115 -0.0074307685 -0.0067509918 -389.07979 0 1448871 -389.07979 -389.07979 0.018937562 0.010269018 0.030681523 0.015862145 -389.07979 0 Loop time of 0.794828 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073107111 -389.079791404 -389.079791404 Force two-norm initial, final = 0.744564 4.3806e-05 Force max component initial, final = 0.625061 3.70723e-05 Final line search alpha, max atom move = 1 3.70723e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6614 | 0.6614 | 0.6614 | 0.0 | 83.21 Neigh | 0.04095 | 0.04095 | 0.04095 | 0.0 | 5.15 Comm | 0.023196 | 0.023196 | 0.023196 | 0.0 | 2.92 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.11 Other | | 0.06831 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1448871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448871 -389.1248 -389.1248 -305.99371 -279.99181 -82.952967 -555.03635 -389.1248 0 1448900 -389.13062 -389.13062 -28.606325 -26.694204 -25.4352 -33.689572 -389.13062 0 1449000 -389.13182 -389.13182 12.684224 1.4598892 18.283016 18.309767 -389.13182 0 1449100 -389.13189 -389.13189 -3.1965694 -2.177461 -2.5523743 -4.8598731 -389.13189 0 1449200 -389.13189 -389.13189 -1.9110726 -2.7480731 -2.0911364 -0.89400844 -389.13189 0 1449300 -389.13189 -389.13189 -0.079336159 -0.19021075 0.086576319 -0.13437404 -389.13189 0 1449400 -389.13189 -389.13189 -0.021835067 -0.060991193 -0.052972481 0.048458474 -389.13189 0 1449500 -389.13189 -389.13189 -0.0044875699 -0.0046412282 -0.0024955792 -0.0063259023 -389.13189 0 1449600 -389.13189 -389.13189 0.00015952242 0.0034749634 -0.0036279752 0.00063157908 -389.13189 0 1449700 -389.13189 -389.13189 -1.831009e-06 -5.2350131e-07 5.3069432e-06 -1.0276469e-05 -389.13189 0 1449774 -389.13189 -389.13189 5.7518538e-09 8.6885465e-09 -9.8881385e-10 9.5558289e-09 -389.13189 0 Loop time of 0.975263 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 = -389.124798566 -389.131892882 -389.131892882 Force two-norm initial, final = 0.780364 1.95068e-11 Force max component initial, final = 0.670768 1.1549e-11 Final line search alpha, max atom move = 1 1.1549e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82495 | 0.82495 | 0.82495 | 0.0 | 84.59 Neigh | 0.037601 | 0.037601 | 0.037601 | 0.0 | 3.86 Comm | 0.02793 | 0.02793 | 0.02793 | 0.0 | 2.86 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.08364 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449774 -389.18861 -389.18861 -295.579 -243.72525 -86.640194 -556.37155 -389.18861 0 1449800 -389.19419 -389.19419 -75.950009 -65.394647 -17.338629 -145.11675 -389.19419 0 1449900 -389.19501 -389.19501 -3.495196 -3.5441652 -1.7929312 -5.1484915 -389.19501 0 1450000 -389.19502 -389.19502 -1.7914675 -1.9710277 -0.54766811 -2.8557068 -389.19502 0 1450100 -389.19502 -389.19502 -2.6152862 -3.05596 -0.56636252 -4.2235361 -389.19502 0 1450200 -389.19503 -389.19503 -0.83358336 -0.65280547 -0.79694544 -1.0509992 -389.19503 0 1450300 -389.19503 -389.19503 -0.73561742 -0.55751406 -0.27579366 -1.3735445 -389.19503 0 1450400 -389.19503 -389.19503 -0.36275356 -0.40188098 -0.53455566 -0.15182405 -389.19503 0 1450500 -389.19503 -389.19503 0.073201431 0.091751086 0.090319869 0.037533338 -389.19503 0 1450600 -389.19503 -389.19503 -0.00765804 -0.007740942 -0.0071869331 -0.0080462449 -389.19503 0 1450700 -389.19503 -389.19503 -7.5796324e-05 -3.4010608e-05 -0.00015881038 -3.4567989e-05 -389.19503 0 1450800 -389.19503 -389.19503 -9.2359834e-07 -9.1617901e-07 -1.0169693e-06 -8.3764672e-07 -389.19503 0 1450900 -389.19503 -389.19503 3.3766691e-09 1.3072201e-08 -1.4154172e-08 1.1211978e-08 -389.19503 0 1451000 -389.19503 -389.19503 -8.052549e-09 -6.9302048e-09 -1.065466e-08 -6.5727827e-09 -389.19503 0 1451053 -389.19503 -389.19503 -1.2164153e-09 1.2378671e-09 -2.213831e-10 -4.66573e-09 -389.19503 0 Loop time of 1.40473 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188607275 -389.195026638 -389.195026638 Force two-norm initial, final = 0.7636 6.87987e-12 Force max component initial, final = 0.671897 5.6351e-12 Final line search alpha, max atom move = 1 5.6351e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 84.84 Neigh | 0.048146 | 0.048146 | 0.048146 | 0.0 | 3.43 Comm | 0.040822 | 0.040822 | 0.040822 | 0.0 | 2.91 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.10 Other | | 0.1223 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1451053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451053 -389.25781 -389.25781 -267.38119 -195.01236 -83.816252 -523.31497 -389.25781 0 1451100 -389.26248 -389.26248 -13.907996 -12.290475 -15.344015 -14.089497 -389.26248 0 1451200 -389.26285 -389.26285 0.93603351 0.57030737 1.9931839 0.24460924 -389.26285 0 1451300 -389.26285 -389.26285 1.1297016 0.3722789 1.5810314 1.4357945 -389.26285 0 1451400 -389.26285 -389.26285 0.95021019 2.5095005 -0.51032305 0.85145314 -389.26285 0 1451500 -389.26285 -389.26285 -0.014443166 -0.016712987 -0.015978717 -0.010637793 -389.26285 0 1451600 -389.26285 -389.26285 -0.00096475396 -0.00091621805 -0.00080039774 -0.0011776461 -389.26285 0 1451700 -389.26285 -389.26285 -9.2651377e-06 -2.4958549e-05 9.2815397e-05 -9.5652261e-05 -389.26285 0 1451800 -389.26285 -389.26285 -1.0136596e-05 -8.4910469e-06 -1.1691892e-05 -1.0226848e-05 -389.26285 0 1451900 -389.26285 -389.26285 -8.0507805e-09 -4.1720811e-08 3.2969589e-08 -1.5401119e-08 -389.26285 0 1451916 -389.26285 -389.26285 -9.5209122e-09 -2.3056368e-08 1.7721938e-09 -7.2785626e-09 -389.26285 0 Loop time of 0.94537 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257806575 -389.262852944 -389.262852944 Force two-norm initial, final = 0.702413 3.03068e-11 Force max component initial, final = 0.631564 2.78092e-11 Final line search alpha, max atom move = 1 2.78092e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79303 | 0.79303 | 0.79303 | 0.0 | 83.89 Neigh | 0.042113 | 0.042113 | 0.042113 | 0.0 | 4.45 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 2.93 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.09 Other | | 0.08144 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1451916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451916 -389.32424 -389.32424 -226.86535 -143.50059 -74.391158 -462.70431 -389.32424 0 1452000 -389.32767 -389.32767 5.0718183 9.6220003 -3.880525 9.4739796 -389.32767 0 1452100 -389.3277 -389.3277 0.86301897 1.0735973 0.91087275 0.6045869 -389.3277 0 1452200 -389.32771 -389.32771 0.77540075 1.1492524 1.1387019 0.038247955 -389.32771 0 1452300 -389.32771 -389.32771 -0.16523522 -0.14338473 -0.12334114 -0.22897977 -389.32771 0 1452400 -389.32771 -389.32771 -0.11995538 -0.15756294 -0.31706805 0.11476483 -389.32771 0 1452500 -389.32771 -389.32771 -0.26646347 -0.42761544 -0.209018 -0.16275697 -389.32771 0 1452600 -389.32771 -389.32771 -0.057863573 -0.19555701 -0.039447751 0.061414038 -389.32771 0 1452700 -389.32771 -389.32771 -0.0014615837 -0.0050976126 0.003901756 -0.0031888946 -389.32771 0 1452800 -389.32771 -389.32771 -0.0001137369 -0.00085038817 -0.00014651379 0.00065569125 -389.32771 0 1452900 -389.32771 -389.32771 -6.939905e-06 -2.1366408e-05 1.1528372e-05 -1.0981679e-05 -389.32771 0 1453000 -389.32771 -389.32771 -5.4193694e-07 -6.0970475e-07 -2.855135e-06 1.8390289e-06 -389.32771 0 1453100 -389.32771 -389.32771 1.8997614e-08 2.2005913e-08 1.3299431e-08 2.1687499e-08 -389.32771 0 1453197 -389.32771 -389.32771 -3.1125522e-09 -3.1433754e-09 -3.4846987e-09 -2.7095826e-09 -389.32771 0 Loop time of 1.41218 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324237542 -389.327705994 -389.327705994 Force two-norm initial, final = 0.608507 9.27373e-12 Force max component initial, final = 0.558111 4.20113e-12 Final line search alpha, max atom move = 1 4.20113e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 84.88 Neigh | 0.046744 | 0.046744 | 0.046744 | 0.0 | 3.31 Comm | 0.040715 | 0.040715 | 0.040715 | 0.0 | 2.88 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.10 Other | | 0.1244 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1453197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453197 -389.38024 -389.38024 -180.54413 -98.692983 -59.666271 -383.27313 -389.38024 0 1453200 -389.38039 -389.38039 164.35377 117.2024 94.180641 281.67828 -389.38039 0 1453300 -389.38228 -389.38228 1.4089341 1.3681542 1.7832022 1.0754459 -389.38228 0 1453400 -389.3823 -389.3823 0.14483369 0.14605006 0.14444771 0.1440033 -389.3823 0 1453500 -389.3823 -389.3823 -0.029462782 0.13895972 -0.071262773 -0.15608529 -389.3823 0 1453600 -389.3823 -389.3823 -6.8097655e-07 -2.7081028e-05 1.2051409e-05 1.2986689e-05 -389.3823 0 1453700 -389.3823 -389.3823 1.9075876e-08 -8.7762601e-09 -1.1663974e-07 1.8264363e-07 -389.3823 0 1453800 -389.3823 -389.3823 2.5825943e-08 -1.2906018e-09 3.2378607e-08 4.6389825e-08 -389.3823 0 1453834 -389.3823 -389.3823 3.0635796e-09 2.6602817e-09 6.9422075e-09 -4.117503e-10 -389.3823 0 Loop time of 0.700212 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 = -389.380244416 -389.382297824 -389.382297824 Force two-norm initial, final = 0.495098 1.03059e-11 Force max component initial, final = 0.462101 8.36689e-12 Final line search alpha, max atom move = 1 8.36689e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58561 | 0.58561 | 0.58561 | 0.0 | 83.63 Neigh | 0.032801 | 0.032801 | 0.032801 | 0.0 | 4.68 Comm | 0.020518 | 0.020518 | 0.020518 | 0.0 | 2.93 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.06044 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1453834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453834 -389.41995 -389.41995 -133.62409 -66.84582 -41.783307 -292.24315 -389.41995 0 1453900 -389.4209 -389.4209 -15.574069 -1.5179976 -33.213668 -11.990539 -389.4209 0 1454000 -389.42093 -389.42093 0.48821714 0.030163243 0.46614412 0.96834406 -389.42093 0 1454100 -389.42093 -389.42093 0.60568915 0.060797534 0.33999247 1.4162774 -389.42093 0 1454200 -389.42093 -389.42093 -0.15625752 -0.4839287 -0.41958498 0.43474112 -389.42093 0 1454300 -389.42093 -389.42093 0.034431989 0.044951836 0.036175136 0.022168995 -389.42093 0 1454400 -389.42093 -389.42093 -0.0022365303 -0.0071474314 0.0025674218 -0.0021295813 -389.42093 0 1454500 -389.42093 -389.42093 0.00015099091 -0.0012363153 0.0020331401 -0.00034385207 -389.42093 0 1454600 -389.42093 -389.42093 -1.2401009e-06 -4.8502427e-06 1.7587592e-06 -6.2881929e-07 -389.42093 0 1454700 -389.42093 -389.42093 -9.9591873e-08 -7.2481119e-08 -1.6822627e-07 -5.8068226e-08 -389.42093 0 1454724 -389.42093 -389.42093 2.2119323e-09 2.8077183e-09 1.1296631e-09 2.6984155e-09 -389.42093 0 Loop time of 0.954138 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419947649 -389.420932333 -389.420932333 Force two-norm initial, final = 0.372102 9.29831e-12 Force max component initial, final = 0.352235 3.38303e-12 Final line search alpha, max atom move = 1 3.38303e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8097 | 0.8097 | 0.8097 | 0.0 | 84.86 Neigh | 0.032494 | 0.032494 | 0.032494 | 0.0 | 3.41 Comm | 0.027878 | 0.027878 | 0.027878 | 0.0 | 2.92 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.08293 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1454724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454724 -389.43973 -389.43973 -85.555968 -43.270785 -23.039587 -190.35753 -389.43973 0 1454800 -389.44002 -389.44002 7.7561343 5.1605972 4.923834 13.183972 -389.44002 0 1454900 -389.44003 -389.44003 1.1067141 -0.32491548 0.65843429 2.9866234 -389.44003 0 1455000 -389.44003 -389.44003 2.6674373 3.0337495 0.94435937 4.024203 -389.44003 0 1455100 -389.44004 -389.44004 -0.4217717 3.8893984 -1.6818322 -3.4728813 -389.44004 0 1455200 -389.44004 -389.44004 -0.19455841 -0.19448671 -0.13193415 -0.25725438 -389.44004 0 1455300 -389.44004 -389.44004 -0.37149251 -0.66825586 -0.19298859 -0.25323306 -389.44004 0 1455400 -389.44004 -389.44004 -0.25686077 -0.28053892 -0.2339883 -0.25605507 -389.44004 0 1455500 -389.44004 -389.44004 0.0089708463 -0.0043145487 0.0036729583 0.027554129 -389.44004 0 1455600 -389.44004 -389.44004 0.0013073255 0.0018831758 -0.0030457993 0.0050845999 -389.44004 0 1455700 -389.44004 -389.44004 0.0017915042 0.0026100639 0.00028502377 0.0024794249 -389.44004 0 1455704 -389.44004 -389.44004 3.4707345e-05 2.2502336e-05 3.4165989e-05 4.745371e-05 -389.44004 0 Loop time of 1.0949 on 1 procs for 980 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439731183 -389.440038753 -389.440038753 Force two-norm initial, final = 0.23943 3.47549e-07 Force max component initial, final = 0.229382 8.75302e-08 Final line search alpha, max atom move = 1 8.75302e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93836 | 0.93836 | 0.93836 | 0.0 | 85.70 Neigh | 0.026733 | 0.026733 | 0.026733 | 0.0 | 2.44 Comm | 0.031064 | 0.031064 | 0.031064 | 0.0 | 2.84 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.10 Other | | 0.09746 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1455704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455704 -389.43826 -389.43826 -36.15773 -19.748667 -5.7663067 -82.958215 -389.43826 0 1455800 -389.4383 -389.4383 -0.87461673 -1.2313967 -0.90165741 -0.49079601 -389.4383 0 1455900 -389.4383 -389.4383 -0.19022443 -0.144753 -0.27669489 -0.14922541 -389.4383 0 1456000 -389.4383 -389.4383 -0.13140816 -0.013832835 -0.15450473 -0.22588692 -389.4383 0 1456100 -389.4383 -389.4383 9.6078576e-05 0.00049720006 -0.00070820529 0.00049924096 -389.4383 0 1456177 -389.4383 -389.4383 -7.4358174e-05 -0.00010108792 -2.3228681e-05 -9.8757923e-05 -389.4383 0 Loop time of 0.520997 on 1 procs for 473 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 = -389.438258751 -389.438296853 -389.438296853 Force two-norm initial, final = 0.103865 4.94726e-07 Force max component initial, final = 0.0999514 1.21787e-07 Final line search alpha, max atom move = 1 1.21787e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4492 | 0.4492 | 0.4492 | 0.0 | 86.22 Neigh | 0.010083 | 0.010083 | 0.010083 | 0.0 | 1.94 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 2.81 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.04645 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456177 -389.41665 -389.41665 12.525953 5.7855709 8.5434872 23.248802 -389.41665 0 1456200 -389.41679 -389.41679 0.86327105 1.3756091 0.51857055 0.69563351 -389.41679 0 1456300 -389.41679 -389.41679 0.046127575 -0.0084770979 0.060829126 0.086030698 -389.41679 0 1456400 -389.41679 -389.41679 -0.00096191406 -0.0076624756 0.00014709398 0.0046296395 -389.41679 0 1456500 -389.41679 -389.41679 -3.814064e-05 -8.3911762e-05 -5.009301e-05 1.9582852e-05 -389.41679 0 1456600 -389.41679 -389.41679 2.5020432e-09 1.2645335e-09 8.0319062e-09 -1.7903101e-09 -389.41679 0 1456629 -389.41679 -389.41679 -1.3008328e-08 -1.5705356e-08 -1.0961427e-08 -1.23582e-08 -389.41679 0 Loop time of 0.494366 on 1 procs for 452 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 = -389.416646197 -389.416790516 -389.416790516 Force two-norm initial, final = 0.0536895 3.15865e-11 Force max component initial, final = 0.0280096 1.89223e-11 Final line search alpha, max atom move = 1 1.89223e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42423 | 0.42423 | 0.42423 | 0.0 | 85.81 Neigh | 0.011457 | 0.011457 | 0.011457 | 0.0 | 2.32 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 2.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.11 Other | | 0.044 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1456629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456629 -389.37822 -389.37822 61.026229 38.20686 19.759624 125.1122 -389.37822 0 1456700 -389.37877 -389.37877 -0.44696812 -1.7549429 -0.70219204 1.1162305 -389.37877 0 1456800 -389.37878 -389.37878 0.78983823 0.55940017 1.5015591 0.30855546 -389.37878 0 1456900 -389.37878 -389.37878 0.22614721 0.63629575 0.07316861 -0.031022724 -389.37878 0 1457000 -389.37878 -389.37878 0.0039223898 -0.080701118 0.085318453 0.0071498345 -389.37878 0 1457100 -389.37878 -389.37878 9.9209954e-05 0.00023125419 0.00047470417 -0.0004083285 -389.37878 0 1457200 -389.37878 -389.37878 2.279576e-05 0.00042139215 -3.9381441e-06 -0.00034906673 -389.37878 0 1457300 -389.37878 -389.37878 1.3704498e-06 2.1982244e-05 -5.6901951e-06 -1.21807e-05 -389.37878 0 1457400 -389.37878 -389.37878 -2.1405062e-08 -2.7698263e-08 -2.2936719e-08 -1.3580205e-08 -389.37878 0 1457452 -389.37878 -389.37878 -7.1524855e-09 -4.972986e-09 -6.8788187e-09 -9.6056518e-09 -389.37878 0 Loop time of 0.893403 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378222558 -389.378781078 -389.378781078 Force two-norm initial, final = 0.176295 1.81475e-11 Force max component initial, final = 0.150737 1.15725e-11 Final line search alpha, max atom move = 1 1.15725e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77237 | 0.77237 | 0.77237 | 0.0 | 86.45 Neigh | 0.015947 | 0.015947 | 0.015947 | 0.0 | 1.78 Comm | 0.024961 | 0.024961 | 0.024961 | 0.0 | 2.79 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.07901 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1457452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457452 -389.32795 -389.32795 107.96042 77.586605 27.727526 218.56713 -389.32795 0 1457500 -389.32906 -389.32906 -5.4025832 -36.221971 25.027287 -5.013066 -389.32906 0 1457600 -389.32914 -389.32914 -0.53740091 -1.3120866 -0.78377522 0.48365906 -389.32914 0 1457700 -389.32914 -389.32914 -0.55577962 0.23124191 -1.4805727 -0.41800804 -389.32914 0 1457800 -389.32914 -389.32914 -0.31623395 -0.41439701 -0.45437767 -0.079927169 -389.32914 0 1457900 -389.32914 -389.32914 -0.026637197 0.11941412 -0.42838865 0.22906293 -389.32914 0 1458000 -389.32914 -389.32914 0.00024521749 -0.0014356745 -0.0012105246 0.0033818516 -389.32914 0 1458100 -389.32914 -389.32914 0.00037817187 0.00031940961 0.00039897672 0.00041612928 -389.32914 0 1458109 -389.32914 -389.32914 -0.0001007196 -0.00019193992 -5.7899163e-05 -5.2319726e-05 -389.32914 0 Loop time of 0.737967 on 1 procs for 657 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 = -389.327950297 -389.329141063 -389.329141063 Force two-norm initial, final = 0.299062 2.50104e-07 Force max component initial, final = 0.263364 2.31328e-07 Final line search alpha, max atom move = 1 2.31328e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62534 | 0.62534 | 0.62534 | 0.0 | 84.74 Neigh | 0.02667 | 0.02667 | 0.02667 | 0.0 | 3.61 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.06419 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1458109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458109 -389.27183 -389.27183 149.66295 118.57603 32.139636 298.27318 -389.27183 0 1458200 -389.27372 -389.27372 -10.388845 -15.71684 -9.1390082 -6.310686 -389.27372 0 1458300 -389.27375 -389.27375 1.2557933 0.9967982 1.6026329 1.1679487 -389.27375 0 1458400 -389.27375 -389.27375 0.026063992 0.033812822 0.043189217 0.0011899371 -389.27375 0 1458500 -389.27375 -389.27375 0.00075235696 -0.0014292724 -0.00085231858 0.0045386619 -389.27375 0 1458600 -389.27375 -389.27375 1.5743637e-05 -0.00021680892 7.0520677e-05 0.00019351915 -389.27375 0 1458700 -389.27375 -389.27375 1.5739865e-06 7.6601243e-06 8.9375452e-06 -1.187571e-05 -389.27375 0 1458777 -389.27375 -389.27375 -1.0772715e-05 -1.3108823e-05 -1.3688681e-05 -5.5206407e-06 -389.27375 0 Loop time of 0.722616 on 1 procs for 668 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27183453 -389.273748012 -389.273748012 Force two-norm initial, final = 0.406698 2.3857e-08 Force max component initial, final = 0.35948 1.65046e-08 Final line search alpha, max atom move = 1 1.65046e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61407 | 0.61407 | 0.61407 | 0.0 | 84.98 Neigh | 0.024433 | 0.024433 | 0.024433 | 0.0 | 3.38 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 2.82 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06297 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1458777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458777 -389.32279 -389.32279 -175.72385 -67.760268 -110.05411 -349.35716 -389.32279 0 1458800 -389.32445 -389.32445 18.330595 10.099271 61.543373 -16.65086 -389.32445 0 1458900 -389.32474 -389.32474 -4.2371414 -12.234575 4.105801 -4.5826499 -389.32474 0 1459000 -389.32474 -389.32474 -1.2107592 -1.51648 -1.0964238 -1.0193737 -389.32474 0 1459100 -389.32474 -389.32474 -0.35337777 -0.33571841 -0.38078888 -0.34362601 -389.32474 0 1459200 -389.32474 -389.32474 -0.038738233 -0.37886184 0.26905806 -0.0064109224 -389.32474 0 1459300 -389.32474 -389.32474 0.0045282534 -0.0073248238 0.031018023 -0.010108439 -389.32474 0 1459400 -389.32474 -389.32474 -0.001605319 -0.0035011386 -0.002729317 0.0014144986 -389.32474 0 1459500 -389.32474 -389.32474 -0.0022147563 -0.0010939519 -0.0019791437 -0.0035711732 -389.32474 0 1459600 -389.32474 -389.32474 -4.0928622e-05 -4.0869986e-05 -4.1172781e-05 -4.0743098e-05 -389.32474 0 1459700 -389.32474 -389.32474 3.1155198e-08 3.5179787e-08 1.4536788e-08 4.374902e-08 -389.32474 0 1459800 -389.32474 -389.32474 6.4208283e-09 -5.0405003e-09 1.3187134e-08 1.1115851e-08 -389.32474 0 1459818 -389.32474 -389.32474 -1.3306046e-10 -2.0163959e-10 -1.0643095e-10 -9.1110835e-11 -389.32474 0 Loop time of 1.11821 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322789353 -389.324737997 -389.324737997 Force two-norm initial, final = 0.462185 1.81603e-12 Force max component initial, final = 0.421171 4.42819e-13 Final line search alpha, max atom move = 1 4.42819e-13 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95085 | 0.95085 | 0.95085 | 0.0 | 85.03 Neigh | 0.037498 | 0.037498 | 0.037498 | 0.0 | 3.35 Comm | 0.032046 | 0.032046 | 0.032046 | 0.0 | 2.87 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.10 Other | | 0.09642 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1459818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459818 -389.26882 -389.26882 166.66565 134.99478 31.251693 333.75048 -389.26882 0 1459900 -389.2708 -389.2708 18.833661 41.699962 -0.17665794 14.977681 -389.2708 0 1460000 -389.27082 -389.27082 -1.1914728 -0.81147421 -1.1594988 -1.6034453 -389.27082 0 1460100 -389.27082 -389.27082 -0.55637254 -0.72261105 -0.85268851 -0.093818059 -389.27082 0 1460200 -389.27082 -389.27082 -0.022025542 -0.040772456 -0.076773876 0.051469706 -389.27082 0 1460300 -389.27082 -389.27082 -0.0036689324 -0.00063683089 -0.0044830459 -0.0058869204 -389.27082 0 1460400 -389.27082 -389.27082 0.00015082938 0.00014545406 0.00018489725 0.00012213682 -389.27082 0 1460500 -389.27082 -389.27082 -1.9363665e-06 -3.283548e-05 5.6197441e-06 2.1406637e-05 -389.27082 0 1460594 -389.27082 -389.27082 -1.1482813e-08 2.3905183e-09 -2.9674582e-10 -3.6542211e-08 -389.27082 0 Loop time of 0.892251 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268818276 -389.270818698 -389.270818698 Force two-norm initial, final = 0.450654 7.17214e-11 Force max component initial, final = 0.402225 4.40345e-11 Final line search alpha, max atom move = 1 4.40345e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74912 | 0.74912 | 0.74912 | 0.0 | 83.96 Neigh | 0.038829 | 0.038829 | 0.038829 | 0.0 | 4.35 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 2.88 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.10 Other | | 0.07764 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1460594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460594 -389.21815 -389.21815 188.40552 161.43625 30.296879 373.48343 -389.21815 0 1460600 -389.21943 -389.21943 -94.929056 -94.568791 -120.73044 -69.487938 -389.21943 0 1460700 -389.22049 -389.22049 0.015926941 -0.62613209 -0.14491062 0.81882353 -389.22049 0 1460800 -389.22052 -389.22052 1.2526725 1.5256463 0.26194456 1.9704267 -389.22052 0 1460900 -389.22052 -389.22052 1.3767659 1.3457933 2.233917 0.55058731 -389.22052 0 1461000 -389.22052 -389.22052 0.060287073 -0.20632157 -0.059818531 0.44700133 -389.22052 0 1461100 -389.22052 -389.22052 0.0036977518 -0.055401217 0.12387443 -0.057379954 -389.22052 0 1461200 -389.22052 -389.22052 -0.021912443 -0.03225151 -0.035109027 0.0016232072 -389.22052 0 1461300 -389.22052 -389.22052 0.0001648652 0.00016277635 0.00016517256 0.00016664668 -389.22052 0 1461400 -389.22052 -389.22052 7.3539278e-09 -5.8140424e-08 7.288518e-08 7.3170272e-09 -389.22052 0 1461500 -389.22052 -389.22052 1.4985211e-08 1.5776842e-08 1.849898e-08 1.0679812e-08 -389.22052 0 1461504 -389.22052 -389.22052 7.7154312e-09 1.4802996e-08 1.0846683e-08 -2.5033852e-09 -389.22052 0 Loop time of 0.996807 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 = -389.218153986 -389.220522273 -389.220522273 Force two-norm initial, final = 0.505697 2.91537e-11 Force max component initial, final = 0.450255 1.78508e-11 Final line search alpha, max atom move = 1 1.78508e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83258 | 0.83258 | 0.83258 | 0.0 | 83.52 Neigh | 0.048896 | 0.048896 | 0.048896 | 0.0 | 4.91 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 2.95 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.08472 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 104 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 : 1461504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461504 -389.17571 -389.17571 195.73054 174.40975 27.710872 385.071 -389.17571 0 1461600 -389.17805 -389.17805 4.1278024 21.346919 54.323818 -63.28733 -389.17805 0 1461700 -389.1781 -389.1781 -0.44039723 -0.55116013 -0.58815284 -0.18187872 -389.1781 0 1461800 -389.1781 -389.1781 -0.15334662 -0.13822947 0.052957298 -0.37476769 -389.1781 0 1461900 -389.1781 -389.1781 -0.0028542519 -0.0020531122 0.013383735 -0.019893379 -389.1781 0 1462000 -389.1781 -389.1781 -0.0015025891 0.00035003749 -0.0047442166 -0.00011358826 -389.1781 0 1462089 -389.1781 -389.1781 -0.015138215 -0.017026196 -0.012114088 -0.016274361 -389.1781 0 Loop time of 0.679295 on 1 procs for 585 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 = -389.175710812 -389.178097635 -389.178097635 Force two-norm initial, final = 0.522509 3.21324e-05 Force max component initial, final = 0.464401 2.05395e-05 Final line search alpha, max atom move = 1 2.05395e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.559 | 0.559 | 0.559 | 0.0 | 82.29 Neigh | 0.041379 | 0.041379 | 0.041379 | 0.0 | 6.09 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 2.99 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05788 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1462089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462089 -389.14401 -389.14401 186.43009 169.04888 24.544495 365.6969 -389.14401 0 1462100 -389.14518 -389.14518 -54.873404 -68.179017 -203.75928 107.31809 -389.14518 0 1462200 -389.14593 -389.14593 10.844642 6.4046407 13.799253 12.330032 -389.14593 0 1462300 -389.14601 -389.14601 -1.247944 -1.197053 -1.0484461 -1.4983328 -389.14601 0 1462400 -389.14601 -389.14601 -0.48029345 -0.041941475 -0.3732635 -1.0256754 -389.14601 0 1462500 -389.14601 -389.14601 -0.11988321 -0.22788673 -0.067784845 -0.063978047 -389.14601 0 1462600 -389.14601 -389.14601 -0.35872037 -0.53339543 0.049671763 -0.59243746 -389.14601 0 1462700 -389.14601 -389.14601 -0.057374006 -0.10478128 -0.024175557 -0.04316518 -389.14601 0 1462800 -389.14601 -389.14601 -0.00037302329 0.0059251703 0.001351126 -0.0083953661 -389.14601 0 1462900 -389.14601 -389.14601 -3.1473751e-07 9.1036413e-06 8.8380881e-06 -1.8885942e-05 -389.14601 0 1463000 -389.14601 -389.14601 -2.2260112e-09 5.0993439e-10 1.3690549e-10 -7.3248735e-09 -389.14601 0 1463016 -389.14601 -389.14601 -1.1568844e-08 -8.5336297e-08 2.4386596e-08 2.6243168e-08 -389.14601 0 Loop time of 1.04149 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144009309 -389.146008681 -389.146008681 Force two-norm initial, final = 0.495718 1.12909e-10 Force max component initial, final = 0.441218 1.02986e-10 Final line search alpha, max atom move = 1 1.02986e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87043 | 0.87043 | 0.87043 | 0.0 | 83.58 Neigh | 0.050169 | 0.050169 | 0.050169 | 0.0 | 4.82 Comm | 0.030276 | 0.030276 | 0.030276 | 0.0 | 2.91 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.09 Other | | 0.08944 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1463016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463016 -389.12357 -389.12357 159.62499 142.00567 21.332417 315.53688 -389.12357 0 1463100 -389.12486 -389.12486 -1.5822048 -0.56805986 -2.9178427 -1.2607117 -389.12486 0 1463200 -389.12489 -389.12489 -0.40286081 -0.58406777 -0.53058442 -0.093930238 -389.12489 0 1463300 -389.12489 -389.12489 -0.0087118209 -0.075334561 -0.027986755 0.077185853 -389.12489 0 1463400 -389.12489 -389.12489 -0.0011112519 0.0013589795 -0.010124544 0.0054318089 -389.12489 0 1463500 -389.12489 -389.12489 -6.538657e-07 -2.055378e-06 4.3793059e-06 -4.285525e-06 -389.12489 0 1463600 -389.12489 -389.12489 -4.5705433e-09 -1.0288399e-08 -1.6818419e-08 1.3395188e-08 -389.12489 0 1463700 -389.12489 -389.12489 -2.4813638e-09 -6.6796992e-10 -7.4927087e-09 7.165872e-10 -389.12489 0 1463800 -389.12489 -389.12489 1.5968023e-09 1.8014191e-09 1.0186348e-09 1.9703532e-09 -389.12489 0 1463801 -389.12489 -389.12489 -1.0313642e-09 -2.3905905e-10 -2.9293932e-09 7.43595e-11 -389.12489 0 Loop time of 0.857567 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123574696 -389.124889948 -389.124889948 Force two-norm initial, final = 0.424029 3.94354e-12 Force max component initial, final = 0.380852 3.53772e-12 Final line search alpha, max atom move = 1 3.53772e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71412 | 0.71412 | 0.71412 | 0.0 | 83.27 Neigh | 0.045152 | 0.045152 | 0.045152 | 0.0 | 5.27 Comm | 0.024985 | 0.024985 | 0.024985 | 0.0 | 2.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.09 Other | | 0.07233 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1463801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463801 -389.1135 -389.1135 118.80582 95.405552 18.595935 242.41599 -389.1135 0 1463900 -389.11411 -389.11411 5.9929361 -2.1418445 4.4258723 15.69478 -389.11411 0 1464000 -389.11412 -389.11412 -1.1290821 -1.5424554 -0.40303468 -1.4417562 -389.11412 0 1464100 -389.11412 -389.11412 -0.54278773 -0.93448622 -0.37584443 -0.31803255 -389.11412 0 1464200 -389.11412 -389.11412 -0.0032535781 0.02429636 -0.003273333 -0.030783761 -389.11412 0 1464300 -389.11412 -389.11412 0.00012285402 0.00032401734 0.00063039133 -0.0005858466 -389.11412 0 1464400 -389.11412 -389.11412 0.0001044622 0.00012201845 0.00011445671 7.6911448e-05 -389.11412 0 1464500 -389.11412 -389.11412 7.6798032e-06 -9.0645125e-06 1.3279612e-05 1.882431e-05 -389.11412 0 1464600 -389.11412 -389.11412 2.1390608e-08 5.5429641e-08 1.5519294e-08 -6.7771122e-09 -389.11412 0 1464642 -389.11412 -389.11412 -1.5894247e-08 -2.3071188e-08 -1.7972003e-08 -6.6395505e-09 -389.11412 0 Loop time of 0.921518 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113502487 -389.1141167 -389.1141167 Force two-norm initial, final = 0.317954 3.75738e-11 Force max component initial, final = 0.292696 2.78614e-11 Final line search alpha, max atom move = 1 2.78614e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78273 | 0.78273 | 0.78273 | 0.0 | 84.94 Neigh | 0.032601 | 0.032601 | 0.032601 | 0.0 | 3.54 Comm | 0.026089 | 0.026089 | 0.026089 | 0.0 | 2.83 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.10 Other | | 0.07903 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1464642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464642 -389.11254 -389.11254 69.679196 35.809581 16.520595 156.70741 -389.11254 0 1464700 -389.11269 -389.11269 1.6634327 4.784387 -1.1094066 1.3153177 -389.11269 0 1464800 -389.1127 -389.1127 1.3380486 2.7964664 2.2154909 -0.99781163 -389.1127 0 1464900 -389.1127 -389.1127 1.2202262 1.491381 0.33656868 1.832729 -389.1127 0 1465000 -389.1127 -389.1127 1.1518441 1.406771 0.62247091 1.4262904 -389.1127 0 1465100 -389.1127 -389.1127 -0.035272093 -0.062926924 0.058215562 -0.10110492 -389.1127 0 1465200 -389.1127 -389.1127 0.041924919 -0.1490015 0.094760695 0.18001556 -389.1127 0 1465300 -389.1127 -389.1127 0.068019793 0.049513255 0.088719933 0.06582619 -389.1127 0 1465400 -389.1127 -389.1127 -0.0021357064 -0.002720082 -0.00045645771 -0.0032305796 -389.1127 0 1465500 -389.1127 -389.1127 -0.00023540307 -0.0001830524 -0.00030100042 -0.00022215639 -389.1127 0 1465600 -389.1127 -389.1127 -1.3553278e-08 5.3638004e-08 -1.4424191e-07 4.9944069e-08 -389.1127 0 1465700 -389.1127 -389.1127 1.5227118e-07 1.6184534e-07 1.1965397e-07 1.7531422e-07 -389.1127 0 1465734 -389.1127 -389.1127 -7.6333054e-09 -8.183451e-09 -6.8613519e-09 -7.8551134e-09 -389.1127 0 Loop time of 1.20535 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112541118 -389.112700429 -389.112700429 Force two-norm initial, final = 0.195928 1.87244e-11 Force max component initial, final = 0.189257 9.88452e-12 Final line search alpha, max atom move = 1 9.88452e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 86.77 Neigh | 0.01918 | 0.01918 | 0.01918 | 0.0 | 1.59 Comm | 0.03282 | 0.03282 | 0.03282 | 0.0 | 2.72 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.10 Other | | 0.106 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1465734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465734 -389.11984 -389.11984 18.974504 -26.100457 16.534582 66.489388 -389.11984 0 1465800 -389.11991 -389.11991 -0.98606411 -1.0565369 -0.71219773 -1.1894577 -389.11991 0 1465900 -389.11991 -389.11991 -0.61982079 -1.0524723 -1.1562412 0.34925113 -389.11991 0 1466000 -389.11991 -389.11991 -0.40217129 -0.10011167 -0.53667662 -0.5697256 -389.11991 0 1466100 -389.11991 -389.11991 0.025367875 0.2576193 0.010828239 -0.19234392 -389.11991 0 1466200 -389.11991 -389.11991 0.00057703466 0.0011864603 0.00027586008 0.00026878357 -389.11991 0 1466300 -389.11991 -389.11991 1.3636372e-06 -7.637858e-06 4.2324778e-06 7.4962917e-06 -389.11991 0 1466400 -389.11991 -389.11991 2.4876461e-09 1.5074627e-08 -1.8919227e-09 -5.7197659e-09 -389.11991 0 1466466 -389.11991 -389.11991 -2.6041193e-09 -6.8636683e-09 -1.846735e-09 8.980455e-10 -389.11991 0 Loop time of 0.807694 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119839436 -389.119913179 -389.119913179 Force two-norm initial, final = 0.0935482 1.07487e-11 Force max component initial, final = 0.0803104 8.29108e-12 Final line search alpha, max atom move = 1 8.29108e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70575 | 0.70575 | 0.70575 | 0.0 | 87.38 Neigh | 0.0071759 | 0.0071759 | 0.0071759 | 0.0 | 0.89 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 2.71 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.10 Other | | 0.07187 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466466 -389.1351 -389.1351 -28.74314 -82.491197 18.079273 -21.817497 -389.1351 0 1466500 -389.13542 -389.13542 -2.971551 -8.3058214 -1.0805746 0.47174302 -389.13542 0 1466600 -389.13543 -389.13543 -2.1798494 -0.1457171 -4.7466686 -1.6471625 -389.13543 0 1466700 -389.13543 -389.13543 -1.2081962 -1.8765087 0.19758711 -1.945667 -389.13543 0 1466800 -389.13543 -389.13543 -1.0064075 -1.6716956 -0.72655291 -0.62097413 -389.13543 0 1466900 -389.13543 -389.13543 0.035186964 0.043453139 0.033857996 0.028249758 -389.13543 0 1467000 -389.13543 -389.13543 -3.2083923e-07 2.2604409e-06 -3.3755264e-06 1.5256779e-07 -389.13543 0 1467100 -389.13543 -389.13543 -3.5135447e-09 3.8146355e-07 9.3421894e-08 -4.8542608e-07 -389.13543 0 1467200 -389.13543 -389.13543 -1.0597441e-08 -1.2310066e-08 -1.1150365e-08 -8.3318932e-09 -389.13543 0 1467205 -389.13543 -389.13543 5.850209e-10 2.9659309e-09 2.5456693e-09 -3.7565375e-09 -389.13543 0 Loop time of 0.808718 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135104635 -389.13543263 -389.13543263 Force two-norm initial, final = 0.119277 7.60177e-12 Force max component initial, final = 0.0996396 4.53723e-12 Final line search alpha, max atom move = 1 4.53723e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70507 | 0.70507 | 0.70507 | 0.0 | 87.18 Neigh | 0.0090015 | 0.0090015 | 0.0090015 | 0.0 | 1.11 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 2.73 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.03 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.10 Other | | 0.07148 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1467205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467205 -389.15829 -389.15829 -70.79255 -128.5732 19.407549 -103.212 -389.15829 0 1467300 -389.15908 -389.15908 -2.0272995 -1.4254068 -2.3192396 -2.3372519 -389.15908 0 1467400 -389.15908 -389.15908 -0.34023174 -0.30772501 -0.34202186 -0.37094836 -389.15908 0 1467500 -389.15908 -389.15908 -0.077113168 -0.055063395 -0.053950598 -0.12232551 -389.15908 0 1467600 -389.15908 -389.15908 -0.047468609 -0.059089295 -0.02708783 -0.056228704 -389.15908 0 1467700 -389.15908 -389.15908 -0.0013520492 -0.0095947252 -0.0028511566 0.0083897343 -389.15908 0 1467800 -389.15908 -389.15908 0.00075138341 0.0011035542 0.00019007567 0.00096052037 -389.15908 0 1467900 -389.15908 -389.15908 9.6045483e-06 -0.00018226855 7.9997294e-05 0.00013108491 -389.15908 0 1468000 -389.15908 -389.15908 5.9575487e-10 -3.5844257e-08 -2.1917333e-07 2.5680486e-07 -389.15908 0 1468100 -389.15908 -389.15908 3.7917407e-09 4.6937461e-09 3.7526073e-09 2.9288685e-09 -389.15908 0 1468158 -389.15908 -389.15908 1.0200375e-11 9.9100796e-11 8.7416802e-11 -1.5591647e-10 -389.15908 0 Loop time of 1.02632 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158294487 -389.159079403 -389.159079403 Force two-norm initial, final = 0.215471 1.10389e-12 Force max component initial, final = 0.155286 2.97574e-13 Final line search alpha, max atom move = 1 2.97574e-13 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89313 | 0.89313 | 0.89313 | 0.0 | 87.02 Neigh | 0.011814 | 0.011814 | 0.011814 | 0.0 | 1.15 Comm | 0.02847 | 0.02847 | 0.02847 | 0.0 | 2.77 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.10 Other | | 0.0917 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1468158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468158 -389.18906 -389.18906 -104.42666 -160.11694 19.374902 -172.53795 -389.18906 0 1468200 -389.19024 -389.19024 10.374857 2.717501 18.651803 9.7552654 -389.19024 0 1468300 -389.19031 -389.19031 3.8313086 0.71089783 6.0677194 4.7153087 -389.19031 0 1468400 -389.19031 -389.19031 1.1617893 0.42763122 0.8300625 2.2276742 -389.19031 0 1468500 -389.19032 -389.19032 0.80172599 1.7889491 1.0172921 -0.40106325 -389.19032 0 1468600 -389.19032 -389.19032 -0.23683905 -0.32456827 -0.26192669 -0.12402218 -389.19032 0 1468700 -389.19032 -389.19032 7.4886094e-05 0.0023431287 -0.00092981602 -0.0011886544 -389.19032 0 1468800 -389.19032 -389.19032 1.0454611e-06 1.7944372e-06 -9.5757003e-06 1.0917647e-05 -389.19032 0 1468900 -389.19032 -389.19032 -1.6503691e-08 1.0794625e-08 -3.9294764e-08 -2.1010934e-08 -389.19032 0 1468963 -389.19032 -389.19032 1.0427436e-08 5.3378914e-09 3.5386294e-09 2.2405788e-08 -389.19032 0 Loop time of 0.854854 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.189063208 -389.190319206 -389.190319206 Force two-norm initial, final = 0.300953 3.88569e-11 Force max component initial, final = 0.208347 2.70554e-11 Final line search alpha, max atom move = 1 2.70554e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74117 | 0.74117 | 0.74117 | 0.0 | 86.70 Neigh | 0.01406 | 0.01406 | 0.01406 | 0.0 | 1.64 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 2.78 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.10 Other | | 0.07488 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1468963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468963 -389.22619 -389.22619 -126.07595 -172.72282 17.711395 -223.21642 -389.22619 0 1469000 -389.22765 -389.22765 3.1123544 -17.343846 5.6554454 21.025464 -389.22765 0 1469100 -389.22775 -389.22775 0.50030472 -0.1541425 1.7004662 -0.04540953 -389.22775 0 1469200 -389.22775 -389.22775 1.5073976 1.556913 1.9810312 0.98424843 -389.22775 0 1469300 -389.22775 -389.22775 0.22851772 0.34371106 -0.19193103 0.53377313 -389.22775 0 1469400 -389.22775 -389.22775 0.0045504491 0.041176451 -0.0021560518 -0.025369052 -389.22775 0 1469500 -389.22775 -389.22775 -0.00024069487 -0.0050022992 0.0071707521 -0.0028905375 -389.22775 0 1469600 -389.22775 -389.22775 -4.4430658e-05 -0.00012638 0.00012524571 -0.00013215768 -389.22775 0 1469700 -389.22775 -389.22775 -2.4310802e-07 -1.5553302e-07 5.3948259e-08 -6.2773932e-07 -389.22775 0 1469767 -389.22775 -389.22775 1.0639513e-07 9.9577744e-08 8.5134684e-08 1.3447295e-07 -389.22775 0 Loop time of 0.898008 on 1 procs for 804 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226192632 -389.227750312 -389.227750312 Force two-norm initial, final = 0.357333 2.27327e-10 Force max component initial, final = 0.269478 1.62343e-10 Final line search alpha, max atom move = 1 1.62343e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77295 | 0.77295 | 0.77295 | 0.0 | 86.07 Neigh | 0.019859 | 0.019859 | 0.019859 | 0.0 | 2.21 Comm | 0.024986 | 0.024986 | 0.024986 | 0.0 | 2.78 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.09 Other | | 0.07916 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1469767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469767 -389.2672 -389.2672 -134.36223 -166.11669 14.989924 -251.95993 -389.2672 0 1469800 -389.26869 -389.26869 -6.8977862 -4.9443149 0.84720247 -16.596246 -389.26869 0 1469900 -389.26879 -389.26879 3.6406662 4.3039319 3.3715411 3.2465255 -389.26879 0 1470000 -389.26879 -389.26879 -0.048216237 0.26360662 -0.49845705 0.090201719 -389.26879 0 1470088 -389.26879 -389.26879 -0.069084911 -0.050352473 -0.092285327 -0.064616934 -389.26879 0 Loop time of 0.379916 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26720345 -389.268794212 -389.268794212 Force two-norm initial, final = 0.379766 0.000171493 Force max component initial, final = 0.304095 0.00011133 Final line search alpha, max atom move = 1 0.00011133 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30739 | 0.30739 | 0.30739 | 0.0 | 80.91 Neigh | 0.029036 | 0.029036 | 0.029036 | 0.0 | 7.64 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 3.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.09 Other | | 0.03152 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1470088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470088 -389.30834 -389.30834 -129.35805 -143.66769 12.809117 -257.21559 -389.30834 0 1470100 -389.30939 -389.30939 20.237935 37.723292 16.391913 6.5985993 -389.30939 0 1470200 -389.3097 -389.3097 9.7506066 14.374369 6.9588603 7.9185908 -389.3097 0 1470300 -389.3097 -389.3097 0.71411896 0.69481325 1.1319946 0.31554899 -389.3097 0 1470400 -389.3097 -389.3097 0.2171883 0.33865935 0.41562137 -0.10271581 -389.3097 0 1470500 -389.3097 -389.3097 0.026980704 0.035106486 0.014994722 0.030840905 -389.3097 0 1470600 -389.3097 -389.3097 0.0041779143 0.0045890234 0.003443768 0.0045009516 -389.3097 0 1470700 -389.3097 -389.3097 0.00020395426 -1.0625059e-05 0.00051257844 0.0001099094 -389.3097 0 1470800 -389.3097 -389.3097 6.5874898e-07 6.6869875e-07 7.2645039e-07 5.8109779e-07 -389.3097 0 1470843 -389.3097 -389.3097 -1.524377e-07 -3.7798238e-07 1.1769501e-07 -1.9702571e-07 -389.3097 0 Loop time of 0.837421 on 1 procs for 755 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30833569 -389.309697721 -389.309697721 Force two-norm initial, final = 0.368825 5.56924e-10 Force max component initial, final = 0.310352 4.55996e-10 Final line search alpha, max atom move = 1 4.55996e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71317 | 0.71317 | 0.71317 | 0.0 | 85.16 Neigh | 0.026606 | 0.026606 | 0.026606 | 0.0 | 3.18 Comm | 0.024255 | 0.024255 | 0.024255 | 0.0 | 2.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.10 Other | | 0.07237 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 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 : 1470843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470843 -389.34492 -389.34492 -112.40474 -111.33928 13.105024 -238.97997 -389.34492 0 1470900 -389.34584 -389.34584 -6.0410758 -11.546194 2.4974711 -9.0745049 -389.34584 0 1471000 -389.34588 -389.34588 -0.39363063 -0.32357013 -0.43337382 -0.42394794 -389.34588 0 1471100 -389.34588 -389.34588 0.63702238 0.28505756 0.37689278 1.2491168 -389.34588 0 1471200 -389.34588 -389.34588 0.071460018 0.050327065 0.15380198 0.010251011 -389.34588 0 1471300 -389.34588 -389.34588 0.026711642 0.025655442 0.032110666 0.022368817 -389.34588 0 1471400 -389.34588 -389.34588 0.00012926319 0.00023377209 -1.4394051e-05 0.00016841153 -389.34588 0 1471500 -389.34588 -389.34588 0.00011706065 0.00013403224 0.00012916963 8.7980083e-05 -389.34588 0 1471600 -389.34588 -389.34588 -1.8695209e-07 -6.1037064e-07 -1.4659395e-07 1.9610833e-07 -389.34588 0 1471666 -389.34588 -389.34588 -8.3739994e-09 2.8967406e-08 -6.1938515e-09 -4.7895552e-08 -389.34588 0 Loop time of 0.921851 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344920449 -389.345877435 -389.345877435 Force two-norm initial, final = 0.328173 6.84807e-11 Force max component initial, final = 0.288276 5.77794e-11 Final line search alpha, max atom move = 1 5.77794e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78761 | 0.78761 | 0.78761 | 0.0 | 85.44 Neigh | 0.027346 | 0.027346 | 0.027346 | 0.0 | 2.97 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 2.80 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.10 Other | | 0.07994 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 55 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 : 1471666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471666 -389.37202 -389.37202 -87.516323 -77.759034 15.850406 -200.64034 -389.37202 0 1471700 -389.3725 -389.3725 -8.3620387 -11.064648 24.087757 -38.109224 -389.3725 0 1471800 -389.37254 -389.37254 0.092377237 0.20270389 -0.77029977 0.84472759 -389.37254 0 1471900 -389.37254 -389.37254 -0.512308 -0.54058444 -0.5484808 -0.44785876 -389.37254 0 1472000 -389.37254 -389.37254 -0.32760885 -0.30127808 -0.28882126 -0.39272721 -389.37254 0 1472100 -389.37254 -389.37254 0.014907384 0.017549263 -0.0080957692 0.035268658 -389.37254 0 1472200 -389.37254 -389.37254 -0.00016825024 -0.00071685022 1.0324427e-05 0.00020177507 -389.37254 0 1472201 -389.37254 -389.37254 1.8252391e-07 4.9380012e-05 -4.1126608e-06 -4.4719779e-05 -389.37254 0 Loop time of 0.594075 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372024613 -389.372543828 -389.372543828 Force two-norm initial, final = 0.265868 2.73465e-07 Force max component initial, final = 0.241976 6.80553e-08 Final line search alpha, max atom move = 1 6.80553e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49514 | 0.49514 | 0.49514 | 0.0 | 83.35 Neigh | 0.031385 | 0.031385 | 0.031385 | 0.0 | 5.28 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 2.89 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.04974 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1472201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472201 -389.38522 -389.38522 -57.875215 -49.631389 21.701728 -145.69599 -389.38522 0 1472300 -389.3854 -389.3854 1.0662396 2.1513776 1.3520413 -0.30470003 -389.3854 0 1472400 -389.3854 -389.3854 1.662826 1.0358697 1.8896657 2.0629426 -389.3854 0 1472500 -389.3854 -389.3854 0.98570569 0.63724831 0.96809508 1.3517737 -389.3854 0 1472600 -389.3854 -389.3854 -0.040430559 -0.0410134 -0.041700935 -0.038577342 -389.3854 0 1472700 -389.3854 -389.3854 -0.00012151059 -0.0025897107 0.016084441 -0.013859262 -389.3854 0 1472800 -389.3854 -389.3854 0.0013666712 0.0014258808 0.0011180136 0.0015561193 -389.3854 0 1472900 -389.3854 -389.3854 -9.0202055e-07 -0.00027603488 -0.00048954465 0.00076287347 -389.3854 0 1472919 -389.3854 -389.3854 -0.00012108191 0.00010634816 -0.00032538431 -0.00014420959 -389.3854 0 Loop time of 0.798831 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 = -389.385224012 -389.385401768 -389.385401768 Force two-norm initial, final = 0.189111 4.51279e-07 Force max component initial, final = 0.175684 3.92284e-07 Final line search alpha, max atom move = 1 3.92284e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67798 | 0.67798 | 0.67798 | 0.0 | 84.87 Neigh | 0.028476 | 0.028476 | 0.028476 | 0.0 | 3.56 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 2.82 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.0689 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1472919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472919 -389.38132 -389.38132 -23.512102 -26.102993 32.068912 -76.502225 -389.38132 0 1473000 -389.38136 -389.38136 1.0080041 0.69890582 2.1432605 0.18184607 -389.38136 0 1473100 -389.38136 -389.38136 0.43633306 0.18603131 0.91780616 0.20516172 -389.38136 0 1473200 -389.38136 -389.38136 0.15607834 -0.05594665 0.26128304 0.26289864 -389.38136 0 1473300 -389.38136 -389.38136 0.0032297757 0.0032753341 0.0034826875 0.0029313056 -389.38136 0 1473400 -389.38136 -389.38136 2.0192006e-05 1.024395e-05 -1.0845328e-05 6.1177397e-05 -389.38136 0 1473500 -389.38136 -389.38136 2.0268172e-05 2.2530048e-05 2.0794335e-05 1.7480132e-05 -389.38136 0 1473600 -389.38136 -389.38136 -4.2053302e-09 5.9271236e-08 -2.0366592e-08 -5.1520634e-08 -389.38136 0 1473676 -389.38136 -389.38136 -2.7608928e-09 -2.6502245e-09 -3.0687078e-09 -2.5637461e-09 -389.38136 0 Loop time of 0.833112 on 1 procs for 757 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 = -389.381316899 -389.38135849 -389.38135849 Force two-norm initial, final = 0.106347 8.52564e-12 Force max component initial, final = 0.0922387 3.69952e-12 Final line search alpha, max atom move = 1 3.69952e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72631 | 0.72631 | 0.72631 | 0.0 | 87.18 Neigh | 0.0080163 | 0.0080163 | 0.0080163 | 0.0 | 0.96 Comm | 0.023282 | 0.023282 | 0.023282 | 0.0 | 2.79 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.11 Other | | 0.07444 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1473676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473676 -389.35889 -389.35889 16.583021 -3.8300901 45.893943 7.6852103 -389.35889 0 1473700 -389.3591 -389.3591 -0.2500581 0.94904206 -1.6708007 -0.028415599 -389.3591 0 1473800 -389.3591 -389.3591 -0.11018252 -0.002429071 -0.18488486 -0.14323363 -389.3591 0 1473900 -389.3591 -389.3591 -0.049844743 -0.058527259 -0.036078768 -0.054928202 -389.3591 0 1474000 -389.3591 -389.3591 -0.042131099 -0.086411283 -0.02372471 -0.016257306 -389.3591 0 1474014 -389.3591 -389.3591 -0.070926515 0.0050484371 -0.15892539 -0.058902586 -389.3591 0 Loop time of 0.357962 on 1 procs for 338 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 = -389.358890952 -389.359099253 -389.359099253 Force two-norm initial, final = 0.0769116 0.000210932 Force max component initial, final = 0.0553323 0.000191603 Final line search alpha, max atom move = 1 0.000191603 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31425 | 0.31425 | 0.31425 | 0.0 | 87.79 Neigh | 0.0023613 | 0.0023613 | 0.0023613 | 0.0 | 0.66 Comm | 0.0096335 | 0.0096335 | 0.0096335 | 0.0 | 2.69 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.11 Other | | 0.03125 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1474014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474014 -389.31861 -389.31861 64.381528 27.099532 61.19055 104.8545 -389.31861 0 1474100 -389.31938 -389.31938 -0.37218875 -1.8192445 0.70329432 -0.00061605222 -389.31938 0 1474200 -389.31938 -389.31938 0.00098913576 -0.063447783 -0.15601684 0.22243203 -389.31938 0 1474300 -389.31938 -389.31938 -0.031509108 -0.033673173 -0.032656192 -0.02819796 -389.31938 0 1474400 -389.31938 -389.31938 5.422188e-05 0.00087664135 0.00018874624 -0.00090272196 -389.31938 0 1474500 -389.31938 -389.31938 1.3944083e-07 -5.5390995e-06 3.534345e-06 2.423077e-06 -389.31938 0 1474600 -389.31938 -389.31938 -1.1331761e-09 -5.8204379e-09 -4.841079e-09 7.2619887e-09 -389.31938 0 1474660 -389.31938 -389.31938 -3.3616667e-08 -3.7678786e-08 -2.6425286e-08 -3.6745931e-08 -389.31938 0 Loop time of 0.697823 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318609396 -389.319383481 -389.319383481 Force two-norm initial, final = 0.175234 7.18856e-11 Force max component initial, final = 0.126424 4.54392e-11 Final line search alpha, max atom move = 1 4.54392e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60604 | 0.60604 | 0.60604 | 0.0 | 86.85 Neigh | 0.011099 | 0.011099 | 0.011099 | 0.0 | 1.59 Comm | 0.019075 | 0.019075 | 0.019075 | 0.0 | 2.73 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.09 Other | | 0.06084 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1474660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474660 -389.2636 -389.2636 117.81612 68.831078 76.032183 208.58511 -389.2636 0 1474700 -389.26531 -389.26531 -15.138624 -7.5755219 -44.12851 6.2881618 -389.26531 0 1474800 -389.26539 -389.26539 0.69724207 1.5530529 -0.18156144 0.72023472 -389.26539 0 1474900 -389.26539 -389.26539 0.42074804 0.69816926 0.021987573 0.54208728 -389.26539 0 1475000 -389.2654 -389.2654 0.8569558 0.83608291 0.61735022 1.1174343 -389.2654 0 1475100 -389.2654 -389.2654 0.091815584 0.20858096 0.088505723 -0.021639929 -389.2654 0 1475200 -389.2654 -389.2654 0.060498559 0.08908589 0.073137167 0.019272622 -389.2654 0 1475300 -389.2654 -389.2654 0.041512014 0.0032703001 -0.0010737841 0.12233953 -389.2654 0 1475400 -389.2654 -389.2654 5.4830317e-05 0.0011169863 -0.00083917848 -0.00011331686 -389.2654 0 1475500 -389.2654 -389.2654 7.0880883e-08 9.8364564e-08 5.8621179e-07 -4.719337e-07 -389.2654 0 1475600 -389.2654 -389.2654 -2.0740281e-08 -2.4027463e-08 -1.7164079e-08 -2.1029303e-08 -389.2654 0 1475667 -389.2654 -389.2654 -4.6731282e-09 -6.332494e-09 -2.6306101e-09 -5.0562805e-09 -389.2654 0 Loop time of 1.0895 on 1 procs for 1007 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263599303 -389.265395643 -389.265395643 Force two-norm initial, final = 0.307967 1.19374e-11 Force max component initial, final = 0.251527 7.63879e-12 Final line search alpha, max atom move = 1 7.63879e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9318 | 0.9318 | 0.9318 | 0.0 | 85.53 Neigh | 0.03154 | 0.03154 | 0.03154 | 0.0 | 2.89 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 2.82 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.10 Other | | 0.09417 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1475667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475667 -389.19949 -389.19949 171.8989 117.85499 87.366369 310.47535 -389.19949 0 1475700 -389.20251 -389.20251 -12.937371 -16.606815 -10.978879 -11.226418 -389.20251 0 1475800 -389.20271 -389.20271 -3.6971938 -2.4990074 -7.3916646 -1.2009093 -389.20271 0 1475900 -389.20272 -389.20272 -2.0182819 -0.19636828 -4.2529664 -1.605511 -389.20272 0 1476000 -389.20272 -389.20272 -2.0016245 -3.8555734 0.2041981 -2.3534982 -389.20272 0 1476100 -389.20273 -389.20273 -0.016328181 0.14069351 -0.094013891 -0.095664165 -389.20273 0 1476200 -389.20273 -389.20273 -5.5543398e-05 0.00067242202 0.00027387024 -0.0011129225 -389.20273 0 1476300 -389.20273 -389.20273 -1.6301173e-06 -1.6502467e-06 -9.3607773e-08 -3.1464976e-06 -389.20273 0 1476400 -389.20273 -389.20273 1.4389163e-08 9.3821069e-09 2.597282e-08 7.8125608e-09 -389.20273 0 1476500 -389.20273 -389.20273 3.6297584e-09 -3.1000905e-10 8.9476196e-09 2.2516648e-09 -389.20273 0 1476512 -389.20273 -389.20273 2.5621378e-09 3.0496147e-09 2.722543e-09 1.9142558e-09 -389.20273 0 Loop time of 0.987077 on 1 procs for 845 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199486948 -389.2027273 -389.2027273 Force two-norm initial, final = 0.443976 1.20361e-11 Force max component initial, final = 0.374489 3.68009e-12 Final line search alpha, max atom move = 1 3.68009e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82361 | 0.82361 | 0.82361 | 0.0 | 83.44 Neigh | 0.049391 | 0.049391 | 0.049391 | 0.0 | 5.00 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 2.89 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.09 Other | | 0.08438 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1476512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476512 -389.13382 -389.13382 221.77525 170.71086 93.101633 401.51326 -389.13382 0 1476600 -389.1387 -389.1387 2.7389712 22.798024 -5.2284569 -9.3526532 -389.1387 0 1476700 -389.13873 -389.13873 2.4805636 -0.14407203 3.953491 3.6322718 -389.13873 0 1476800 -389.13873 -389.13873 2.2103708 1.8363068 0.33561609 4.4591894 -389.13873 0 1476900 -389.13875 -389.13875 1.148201 0.63310368 1.7279348 1.0835645 -389.13875 0 1477000 -389.13875 -389.13875 0.02277827 -0.21973743 0.27199466 0.016077576 -389.13875 0 1477100 -389.13875 -389.13875 0.002703249 0.0084955074 -0.011753256 0.011367496 -389.13875 0 1477200 -389.13875 -389.13875 0.00025967725 0.00020872786 0.00031210882 0.00025819508 -389.13875 0 1477300 -389.13875 -389.13875 -1.2497781e-08 5.4769428e-07 -1.0563926e-06 4.7120499e-07 -389.13875 0 1477383 -389.13875 -389.13875 -8.1916981e-09 -8.6105613e-09 -9.4464523e-09 -6.5180809e-09 -389.13875 0 Loop time of 0.977472 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133816159 -389.138746075 -389.138746075 Force two-norm initial, final = 0.568865 2.12032e-11 Force max component initial, final = 0.484485 1.14048e-11 Final line search alpha, max atom move = 1 1.14048e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83063 | 0.83063 | 0.83063 | 0.0 | 84.98 Neigh | 0.033496 | 0.033496 | 0.033496 | 0.0 | 3.43 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 2.84 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.10 Other | | 0.08451 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1477383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477383 -389.07479 -389.07479 262.87244 224.56042 92.119816 471.93707 -389.07479 0 1477400 -389.07987 -389.07987 -151.62629 -77.559094 -42.641674 -334.6781 -389.07987 0 1477500 -389.08125 -389.08125 -0.042656165 -4.7879446 4.3126657 0.34731035 -389.08125 0 1477600 -389.08128 -389.08128 0.98141881 0.64745389 1.7994437 0.49735883 -389.08128 0 1477700 -389.08128 -389.08128 1.093356 1.4312646 1.7210069 0.1277964 -389.08128 0 1477800 -389.08128 -389.08128 -0.068887775 0.046035775 -0.11399452 -0.13870458 -389.08128 0 1477900 -389.08128 -389.08128 0.00048519254 0.0037326638 0.0024177577 -0.0046948438 -389.08128 0 1478000 -389.08128 -389.08128 -1.685138e-06 -1.0901309e-05 -7.972422e-06 1.3818316e-05 -389.08128 0 1478100 -389.08128 -389.08128 -1.0960762e-06 -3.143675e-07 -1.792747e-06 -1.181114e-06 -389.08128 0 1478200 -389.08128 -389.08128 1.2842766e-08 1.2668938e-08 1.6461547e-08 9.3978139e-09 -389.08128 0 1478284 -389.08128 -389.08128 2.4943716e-09 4.3842213e-09 8.0859659e-10 2.2902967e-09 -389.08128 0 Loop time of 1.02818 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074792671 -389.081284614 -389.081284614 Force two-norm initial, final = 0.670175 9.14148e-12 Force max component initial, final = 0.569765 5.29643e-12 Final line search alpha, max atom move = 1 5.29643e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86317 | 0.86317 | 0.86317 | 0.0 | 83.95 Neigh | 0.045953 | 0.045953 | 0.045953 | 0.0 | 4.47 Comm | 0.029669 | 0.029669 | 0.029669 | 0.0 | 2.89 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.08823 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1478284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478284 -389.02935 -389.02935 289.01167 271.75453 84.245338 511.03516 -389.02935 0 1478300 -389.03494 -389.03494 -27.455015 -36.026381 -33.43965 -12.899013 -389.03494 0 1478400 -389.03662 -389.03662 -3.1773773 -1.4769613 -8.7651441 0.7099735 -389.03662 0 1478500 -389.0367 -389.0367 -0.50755105 -0.74611347 0.8295788 -1.6061185 -389.0367 0 1478600 -389.0367 -389.0367 -0.93185682 -0.83428118 -0.52690139 -1.4343879 -389.0367 0 1478700 -389.03671 -389.03671 -0.1350372 -0.35343082 -0.10298373 0.05130294 -389.03671 0 1478800 -389.03671 -389.03671 -0.23023411 0.2999965 -0.62524569 -0.36545313 -389.03671 0 1478900 -389.03671 -389.03671 -0.081004471 -0.25021396 0.076754213 -0.069553672 -389.03671 0 1479000 -389.03671 -389.03671 0.062652684 0.048900113 0.059584206 0.079473734 -389.03671 0 1479100 -389.03671 -389.03671 0.01692016 0.016694257 0.013374322 0.020691901 -389.03671 0 1479200 -389.03671 -389.03671 -0.00031190269 -0.00031642062 -0.00036190016 -0.00025738729 -389.03671 0 1479300 -389.03671 -389.03671 -1.0037868e-07 9.4819081e-06 1.0944422e-06 -1.0877486e-05 -389.03671 0 1479400 -389.03671 -389.03671 6.0869787e-08 7.197303e-08 3.3764708e-08 7.6871623e-08 -389.03671 0 1479454 -389.03671 -389.03671 -1.9373341e-09 1.4542113e-08 -1.0318227e-08 -1.0035888e-08 -389.03671 0 Loop time of 1.32721 on 1 procs for 1170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029353787 -389.036705599 -389.036705599 Force two-norm initial, final = 0.733093 2.90799e-11 Force max component initial, final = 0.617381 1.75799e-11 Final line search alpha, max atom move = 1 1.75799e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 84.92 Neigh | 0.046141 | 0.046141 | 0.046141 | 0.0 | 3.48 Comm | 0.037746 | 0.037746 | 0.037746 | 0.0 | 2.84 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.09 Other | | 0.1147 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1479454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479454 -389.00099 -389.00099 293.16177 299.79656 70.377263 509.31148 -389.00099 0 1479500 -389.00742 -389.00742 -7.7621001 5.7976202 -15.556245 -13.527676 -389.00742 0 1479600 -389.00797 -389.00797 -8.8676688 -9.1528539 -9.3259057 -8.1242468 -389.00797 0 1479700 -389.00797 -389.00797 -1.3843365 -1.8174224 -0.8488397 -1.4867474 -389.00797 0 1479800 -389.00797 -389.00797 -0.30825642 -0.45264878 -0.25749549 -0.21462498 -389.00797 0 1479900 -389.00797 -389.00797 -0.00027131785 -0.0093435931 0.007474683 0.0010549565 -389.00797 0 1479987 -389.00797 -389.00797 -0.00066256914 0.0010729752 -0.0030547039 -5.9787864e-06 -389.00797 0 Loop time of 0.631173 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00099164 -389.007971933 -389.007971933 Force two-norm initial, final = 0.741593 4.92619e-06 Force max component initial, final = 0.61577 3.69689e-06 Final line search alpha, max atom move = 1 3.69689e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51729 | 0.51729 | 0.51729 | 0.0 | 81.96 Neigh | 0.040661 | 0.040661 | 0.040661 | 0.0 | 6.44 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 3.02 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.05346 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1479987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479987 -388.98848 -388.98848 271.91796 299.01278 52.889623 463.85149 -388.98848 0 1480000 -388.99203 -388.99203 33.02105 159.78225 -88.539416 27.820318 -388.99203 0 1480100 -388.99384 -388.99384 -13.09606 -9.4609865 -17.349266 -12.477927 -388.99384 0 1480200 -388.99389 -388.99389 0.098088927 2.4443759 -1.851544 -0.29856512 -388.99389 0 1480300 -388.99389 -388.99389 -0.054030476 0.5256265 -0.35448856 -0.33322936 -388.99389 0 1480400 -388.99389 -388.99389 -0.34638793 -0.41047162 -0.23909361 -0.38959857 -388.99389 0 1480500 -388.99389 -388.99389 0.049574423 0.042628793 0.050916269 0.055178208 -388.99389 0 1480600 -388.99389 -388.99389 0.0017876063 -0.010968811 0.016556673 -0.00022504369 -388.99389 0 1480700 -388.99389 -388.99389 0.021509254 0.020790895 0.023210313 0.020526555 -388.99389 0 1480800 -388.99389 -388.99389 4.7950123e-05 5.469357e-05 3.6612506e-05 5.2544292e-05 -388.99389 0 1480900 -388.99389 -388.99389 4.4492176e-08 4.8478226e-08 4.3732403e-08 4.12659e-08 -388.99389 0 1481000 -388.99389 -388.99389 -1.5069794e-08 -8.4881385e-09 -2.4485636e-08 -1.2235607e-08 -388.99389 0 1481016 -388.99389 -388.99389 -2.5209329e-09 6.3565163e-10 -1.5128032e-09 -6.685647e-09 -388.99389 0 Loop time of 1.14643 on 1 procs for 1029 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988475593 -388.993891268 -388.993891268 Force two-norm initial, final = 0.687682 1.02525e-11 Force max component initial, final = 0.561245 8.08921e-12 Final line search alpha, max atom move = 1 8.08921e-12 Iterations, force evaluations = 1029 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96961 | 0.96961 | 0.96961 | 0.0 | 84.58 Neigh | 0.042414 | 0.042414 | 0.042414 | 0.0 | 3.70 Comm | 0.032971 | 0.032971 | 0.032971 | 0.0 | 2.88 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.10 Other | | 0.1001 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 83 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 : 1481016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481016 -388.98692 -388.98692 227.41144 266.86244 34.459433 380.91245 -388.98692 0 1481100 -388.9902 -388.9902 27.067314 19.282899 23.990996 37.928049 -388.9902 0 1481200 -388.99027 -388.99027 0.0589585 0.82212982 -0.90038553 0.25513121 -388.99027 0 1481300 -388.99028 -388.99028 0.0084414192 0.00047423745 -0.048391125 0.073241146 -388.99028 0 1481400 -388.99028 -388.99028 0.018783809 0.016232755 -0.13000141 0.17012009 -388.99028 0 1481500 -388.99028 -388.99028 -0.0011983912 -0.0011787876 -0.00071455404 -0.0017018321 -388.99028 0 1481600 -388.99028 -388.99028 1.8744009e-05 2.5807742e-05 2.0732347e-05 9.6919375e-06 -388.99028 0 1481700 -388.99028 -388.99028 1.5785622e-07 7.2896088e-08 2.2985604e-07 1.7081653e-07 -388.99028 0 1481776 -388.99028 -388.99028 3.1835975e-08 3.4308998e-08 3.7381559e-08 2.3817367e-08 -388.99028 0 Loop time of 0.8617 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986915008 -388.990276282 -388.990276282 Force two-norm initial, final = 0.576535 6.94587e-11 Force max component initial, final = 0.461215 4.52966e-11 Final line search alpha, max atom move = 1 4.52966e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71868 | 0.71868 | 0.71868 | 0.0 | 83.40 Neigh | 0.043487 | 0.043487 | 0.043487 | 0.0 | 5.05 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 2.93 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.09 Other | | 0.07331 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1481776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481776 -388.99053 -388.99053 166.70382 208.74136 16.96463 274.40548 -388.99053 0 1481800 -388.99183 -388.99183 47.855971 101.47302 53.08647 -10.991573 -388.99183 0 1481900 -388.99211 -388.99211 7.404264 9.5686479 0.59653624 12.047608 -388.99211 0 1482000 -388.99213 -388.99213 -1.1795283 -1.6001511 -0.63042272 -1.3080109 -388.99213 0 1482100 -388.99213 -388.99213 -0.834397 -2.1167829 -0.022694488 -0.36371363 -388.99213 0 1482200 -388.99213 -388.99213 -0.0098574438 -0.0069659013 -0.0071553222 -0.015451108 -388.99213 0 1482300 -388.99213 -388.99213 0.002074109 0.0018186797 0.0023196893 0.002083958 -388.99213 0 1482400 -388.99213 -388.99213 2.589713e-06 1.4657178e-05 -2.0728284e-05 1.3840245e-05 -388.99213 0 1482500 -388.99213 -388.99213 -6.8794725e-08 -2.4459404e-08 -9.1353683e-08 -9.0571089e-08 -388.99213 0 1482600 -388.99213 -388.99213 3.5542088e-08 3.8943936e-08 5.0599792e-08 1.7082535e-08 -388.99213 0 1482638 -388.99213 -388.99213 2.9640929e-09 3.5306304e-09 -2.9436869e-10 5.656017e-09 -388.99213 0 Loop time of 0.996583 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990527691 -388.992129996 -388.992129996 Force two-norm initial, final = 0.425601 9.27804e-12 Force max component initial, final = 0.332438 6.85217e-12 Final line search alpha, max atom move = 1 6.85217e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82109 | 0.82109 | 0.82109 | 0.0 | 82.39 Neigh | 0.060449 | 0.060449 | 0.060449 | 0.0 | 6.07 Comm | 0.029528 | 0.029528 | 0.029528 | 0.0 | 2.96 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.09 Other | | 0.0844 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1482638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482638 -388.99492 -388.99492 99.268517 135.15826 1.4141263 161.23317 -388.99492 0 1482700 -388.99539 -388.99539 3.592316 5.652922 -13.997638 19.121664 -388.99539 0 1482800 -388.99542 -388.99542 1.2169415 -0.57250624 2.0976906 2.1256401 -388.99542 0 1482900 -388.99542 -388.99542 0.43323954 -0.15402752 0.22756134 1.2261848 -388.99542 0 1483000 -388.99542 -388.99542 0.073007974 0.074328219 0.066540063 0.078155641 -388.99542 0 1483100 -388.99542 -388.99542 0.0029748315 0.0032044551 0.0029391397 0.0027808997 -388.99542 0 1483200 -388.99542 -388.99542 6.6966638e-05 6.7369994e-05 7.9221173e-05 5.4308748e-05 -388.99542 0 1483215 -388.99542 -388.99542 -5.5589711e-06 -5.1780258e-06 3.1387722e-05 -4.2886609e-05 -388.99542 0 Loop time of 0.633308 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994922832 -388.995417725 -388.995417725 Force two-norm initial, final = 0.258542 7.02553e-08 Force max component initial, final = 0.195405 5.19763e-08 Final line search alpha, max atom move = 1 5.19763e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53363 | 0.53363 | 0.53363 | 0.0 | 84.26 Neigh | 0.027307 | 0.027307 | 0.027307 | 0.0 | 4.31 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 2.84 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.11 Other | | 0.05354 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 60 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 : 1483215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483215 -388.99769 -388.99769 28.795193 52.635682 -12.60283 46.352727 -388.99769 0 1483300 -388.99772 -388.99772 -0.1954061 -1.2833452 0.71774543 -0.020618561 -388.99772 0 1483400 -388.99772 -388.99772 0.059104604 0.049492347 0.074384485 0.053436981 -388.99772 0 1483500 -388.99772 -388.99772 -5.9080875e-05 2.0258247e-05 -0.00010634314 -9.1157731e-05 -388.99772 0 1483600 -388.99772 -388.99772 -2.2127287e-07 8.8152153e-08 8.4176241e-08 -8.3614699e-07 -388.99772 0 1483700 -388.99772 -388.99772 4.6204374e-08 2.0440052e-08 6.0247866e-08 5.7925205e-08 -388.99772 0 1483800 -388.99772 -388.99772 2.4658065e-10 1.3029023e-09 2.4882799e-10 -8.119883e-10 -388.99772 0 1483822 -388.99772 -388.99772 -1.7232519e-09 5.1680691e-09 -6.6350802e-09 -3.7027447e-09 -388.99772 0 Loop time of 0.626838 on 1 procs for 607 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997690567 -388.99771757 -388.99771757 Force two-norm initial, final = 0.0867638 1.16004e-11 Force max component initial, final = 0.063805 8.0439e-12 Final line search alpha, max atom move = 1 8.0439e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54831 | 0.54831 | 0.54831 | 0.0 | 87.47 Neigh | 0.005451 | 0.005451 | 0.005451 | 0.0 | 0.87 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 2.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.05507 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1483822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483822 -388.99815 -388.99815 -41.678274 -32.607605 -25.591449 -66.835767 -388.99815 0 1483900 -388.99828 -388.99828 -0.84474815 -1.2896834 0.5148177 -1.7593788 -388.99828 0 1484000 -388.99828 -388.99828 -0.61514833 -1.5654582 -0.24345652 -0.036530271 -388.99828 0 1484100 -388.99828 -388.99828 -1.050426 -0.80890469 -0.52284735 -1.8195261 -388.99828 0 1484200 -388.99828 -388.99828 1.5771428 1.4540087 1.2407372 2.0366825 -388.99828 0 1484300 -388.99828 -388.99828 -0.014321545 -0.014172042 -0.0035624024 -0.025230192 -388.99828 0 1484400 -388.99828 -388.99828 0.0001788361 -0.00019168491 0.00049936128 0.00022883194 -388.99828 0 1484475 -388.99828 -388.99828 -1.0277028e-05 -1.2296257e-05 -6.3296649e-06 -1.2205164e-05 -388.99828 0 Loop time of 0.705617 on 1 procs for 653 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 = -388.998145141 -388.99828423 -388.99828423 Force two-norm initial, final = 0.0988122 2.23927e-08 Force max component initial, final = 0.0810228 1.4905e-08 Final line search alpha, max atom move = 1 1.4905e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61014 | 0.61014 | 0.61014 | 0.0 | 86.47 Neigh | 0.012177 | 0.012177 | 0.012177 | 0.0 | 1.73 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 2.81 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.10 Other | | 0.06266 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1484475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484475 -388.99727 -388.99727 -109.31908 -114.29279 -38.086131 -175.57832 -388.99727 0 1484500 -388.99796 -388.99796 -9.8314909 6.797119 -44.409445 8.1178537 -388.99796 0 1484600 -388.99807 -388.99807 0.29840892 0.4928856 0.33275143 0.069589723 -388.99807 0 1484700 -388.99807 -388.99807 0.24194407 -0.30594133 0.33058265 0.70119088 -388.99807 0 1484800 -388.99807 -388.99807 0.045973182 0.047152726 -0.024499448 0.11526627 -388.99807 0 1484900 -388.99807 -388.99807 -0.00010469275 -9.6644816e-05 0.0013665569 -0.0015839903 -388.99807 0 1485000 -388.99807 -388.99807 1.0488321e-05 -0.00026615585 6.9058229e-05 0.00022856258 -388.99807 0 1485066 -388.99807 -388.99807 9.6342404e-07 1.7137948e-06 3.0622208e-06 -1.8857435e-06 -388.99807 0 Loop time of 0.639834 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997273529 -388.998072604 -388.998072604 Force two-norm initial, final = 0.264734 4.25313e-08 Force max component initial, final = 0.212827 9.17627e-09 Final line search alpha, max atom move = 1 9.17627e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53431 | 0.53431 | 0.53431 | 0.0 | 83.51 Neigh | 0.031486 | 0.031486 | 0.031486 | 0.0 | 4.92 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 2.94 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.05446 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1485066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485066 -388.99772 -388.99772 -172.86156 -187.39806 -50.435793 -280.75081 -388.99772 0 1485100 -388.99948 -388.99948 -31.198197 -98.618572 43.602645 -38.578663 -388.99948 0 1485200 -388.99974 -388.99974 -0.61056467 -2.0607116 0.3217558 -0.092738193 -388.99974 0 1485300 -388.99974 -388.99974 -0.20897729 -0.5748146 0.18765719 -0.23977445 -388.99974 0 1485400 -388.99974 -388.99974 0.054727115 0.051258015 0.057194273 0.055729058 -388.99974 0 1485500 -388.99974 -388.99974 4.0410426e-05 8.5579346e-05 3.663977e-05 -9.8783821e-07 -388.99974 0 1485600 -388.99974 -388.99974 3.770741e-07 -3.9490606e-06 -1.3937273e-06 6.4740102e-06 -388.99974 0 1485700 -388.99974 -388.99974 -4.8698825e-08 -2.2633014e-10 -1.5982547e-07 1.3955322e-08 -388.99974 0 1485800 -388.99974 -388.99974 -1.3264782e-09 -2.1366217e-09 1.2639494e-09 -3.1067623e-09 -388.99974 0 1485874 -388.99974 -388.99974 -1.8196926e-09 -3.1076591e-09 -6.8858803e-10 -1.6628308e-09 -388.99974 0 Loop time of 0.869746 on 1 procs for 808 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 = -388.997721152 -388.999741034 -388.999741034 Force two-norm initial, final = 0.423614 6.27676e-12 Force max component initial, final = 0.340227 3.76491e-12 Final line search alpha, max atom move = 1 3.76491e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73775 | 0.73775 | 0.73775 | 0.0 | 84.82 Neigh | 0.031474 | 0.031474 | 0.031474 | 0.0 | 3.62 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 2.87 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.07455 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1485874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485874 -389.00367 -389.00367 -231.44682 -248.16506 -63.758582 -382.41682 -389.00367 0 1485900 -389.00674 -389.00674 11.015278 9.2649432 15.026199 8.7546914 -389.00674 0 1486000 -389.00746 -389.00746 -15.856871 -15.554302 -16.027713 -15.988599 -389.00746 0 1486100 -389.00746 -389.00746 1.0968129 1.2763197 0.76479153 1.2493275 -389.00746 0 1486200 -389.00746 -389.00746 0.19461604 -0.02668841 0.49753823 0.11299831 -389.00746 0 1486300 -389.00746 -389.00746 -0.59366754 -0.69326701 -0.46028843 -0.62744717 -389.00746 0 1486400 -389.00746 -389.00746 -0.084098722 -0.1227988 -0.027170104 -0.10232726 -389.00746 0 1486500 -389.00746 -389.00746 -0.13194695 -0.16772116 -0.1145989 -0.1135208 -389.00746 0 1486600 -389.00746 -389.00746 0.10838811 0.11159733 0.11142511 0.1021419 -389.00746 0 1486700 -389.00746 -389.00746 0.0011255752 -0.0011985643 -0.0018211007 0.0063963907 -389.00746 0 1486800 -389.00746 -389.00746 0.00028065559 -0.0011146434 -0.00026762269 0.0022242329 -389.00746 0 1486900 -389.00746 -389.00746 7.5075096e-05 -0.00069119399 9.7819122e-05 0.00081860016 -389.00746 0 1487000 -389.00746 -389.00746 4.6639423e-06 2.3391164e-06 7.4823439e-06 4.1703665e-06 -389.00746 0 1487100 -389.00746 -389.00746 -2.5572496e-09 2.2083862e-09 -1.0064288e-09 -8.8737061e-09 -389.00746 0 1487147 -389.00746 -389.00746 3.5571524e-09 -1.5799787e-09 3.6963763e-09 8.5550596e-09 -389.00746 0 Loop time of 1.38403 on 1 procs for 1273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003670203 -389.007463981 -389.007463981 Force two-norm initial, final = 0.571251 1.15022e-11 Force max component initial, final = 0.463242 1.03631e-11 Final line search alpha, max atom move = 1 1.03631e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 86.11 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 2.01 Comm | 0.039042 | 0.039042 | 0.039042 | 0.0 | 2.82 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.02 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.10 Other | | 0.1238 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1487147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487147 -389.02037 -389.02037 -282.29071 -291.27426 -78.563703 -477.03415 -389.02037 0 1487200 -389.02597 -389.02597 54.669249 113.03422 100.62084 -49.647318 -389.02597 0 1487300 -389.02625 -389.02625 5.4453276 -2.1875932 9.6260331 8.897543 -389.02625 0 1487400 -389.02626 -389.02626 2.092379 0.83715577 5.163205 0.27677617 -389.02626 0 1487500 -389.02627 -389.02627 10.642351 8.8697172 16.447078 6.6102571 -389.02627 0 1487600 -389.02627 -389.02627 -0.061873242 0.7438106 0.11459646 -1.0440268 -389.02627 0 1487700 -389.02627 -389.02627 0.0020171441 0.0083920635 -0.0023431765 2.5452461e-06 -389.02627 0 1487785 -389.02627 -389.02627 -0.0013730595 0.00034953498 -0.0048347529 0.00036603938 -389.02627 0 Loop time of 0.732732 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020365325 -389.026273219 -389.026273219 Force two-norm initial, final = 0.700711 6.85653e-06 Force max component initial, final = 0.577531 5.84817e-06 Final line search alpha, max atom move = 1 5.84817e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59335 | 0.59335 | 0.59335 | 0.0 | 80.98 Neigh | 0.055727 | 0.055727 | 0.055727 | 0.0 | 7.61 Comm | 0.022208 | 0.022208 | 0.022208 | 0.0 | 3.03 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.09 Other | | 0.06061 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 111 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 : 1487785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487785 -389.05279 -389.05279 -319.58969 -309.99438 -93.640035 -555.13465 -389.05279 0 1487800 -389.05835 -389.05835 -430.87781 -497.37378 -424.46551 -370.79414 -389.05835 0 1487900 -389.06049 -389.06049 -0.30224803 -1.2286276 0.25493618 0.066947294 -389.06049 0 1488000 -389.06053 -389.06053 0.45989941 0.12499491 -0.24657562 1.5012789 -389.06053 0 1488100 -389.06053 -389.06053 1.285872 1.9688357 1.1683373 0.72044286 -389.06053 0 1488200 -389.06053 -389.06053 -0.14205757 -0.30948527 0.018176014 -0.13486345 -389.06053 0 1488300 -389.06053 -389.06053 -0.039082241 -0.19150631 -0.052947128 0.12720671 -389.06053 0 1488400 -389.06053 -389.06053 0.0052726671 0.0064614541 0.010009404 -0.00065285645 -389.06053 0 1488500 -389.06053 -389.06053 5.2507271e-05 0.0012302565 0.00010583617 -0.0011785709 -389.06053 0 1488600 -389.06053 -389.06053 9.4740768e-08 5.5207644e-06 -2.3312418e-06 -2.9053002e-06 -389.06053 0 1488700 -389.06053 -389.06053 2.2911103e-08 3.3736237e-09 3.2573595e-09 6.2102325e-08 -389.06053 0 1488710 -389.06053 -389.06053 6.7004731e-09 -1.4479192e-09 1.2520077e-09 2.0297331e-08 -389.06053 0 Loop time of 1.00767 on 1 procs for 925 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 = -389.052791332 -389.060534343 -389.060534343 Force two-norm initial, final = 0.798363 3.01754e-11 Force max component initial, final = 0.671608 2.45565e-11 Final line search alpha, max atom move = 1 2.45565e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85438 | 0.85438 | 0.85438 | 0.0 | 84.79 Neigh | 0.036494 | 0.036494 | 0.036494 | 0.0 | 3.62 Comm | 0.028973 | 0.028973 | 0.028973 | 0.0 | 2.88 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.09 Other | | 0.08665 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1488710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488710 -389.10321 -389.10321 -334.99314 -299.26421 -104.74332 -600.9719 -389.10321 0 1488800 -389.11154 -389.11154 1.5411298 21.994989 -11.632876 -5.7387238 -389.11154 0 1488900 -389.11167 -389.11167 3.8248228 1.4504402 6.0527228 3.9713054 -389.11167 0 1489000 -389.11167 -389.11167 0.1703565 -0.51982768 0.76416901 0.26672817 -389.11167 0 1489100 -389.11167 -389.11167 -0.03433992 -0.017530663 0.00041480973 -0.085903905 -389.11167 0 1489200 -389.11167 -389.11167 -0.0010620176 -0.0030341867 0.0025592338 -0.0027111 -389.11167 0 1489300 -389.11167 -389.11167 -1.7696066e-06 -5.4384346e-05 2.5539052e-06 4.6521621e-05 -389.11167 0 1489400 -389.11167 -389.11167 1.1908628e-05 1.3231026e-05 1.0514944e-05 1.1979913e-05 -389.11167 0 1489500 -389.11167 -389.11167 -1.6908741e-09 -9.2469604e-09 8.4968148e-11 4.08937e-09 -389.11167 0 1489600 -389.11167 -389.11167 1.0464831e-09 -5.0335079e-09 1.2389923e-08 -4.2169662e-09 -389.11167 0 1489618 -389.11167 -389.11167 -4.9600404e-09 4.5532792e-10 -6.8648697e-09 -8.4705794e-09 -389.11167 0 Loop time of 1.04907 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103211971 -389.111673539 -389.111673539 Force two-norm initial, final = 0.84475 1.71131e-11 Force max component initial, final = 0.726479 1.02402e-11 Final line search alpha, max atom move = 1 1.02402e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87903 | 0.87903 | 0.87903 | 0.0 | 83.79 Neigh | 0.046314 | 0.046314 | 0.046314 | 0.0 | 4.41 Comm | 0.030513 | 0.030513 | 0.030513 | 0.0 | 2.91 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.10 Other | | 0.09196 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1489618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489618 -389.16899 -389.16899 -326.33455 -263.01226 -109.15684 -606.83453 -389.16899 0 1489700 -389.1766 -389.1766 -39.429744 -75.705937 -4.2376552 -38.34564 -389.1766 0 1489800 -389.17679 -389.17679 -1.5161632 -1.8057362 -2.6496518 -0.093101479 -389.17679 0 1489900 -389.17679 -389.17679 -1.0105781 -0.25178568 -1.0946389 -1.6853098 -389.17679 0 1490000 -389.17679 -389.17679 -0.17564573 -0.22762351 0.051887199 -0.35120087 -389.17679 0 1490100 -389.17679 -389.17679 -0.34338377 -0.27179416 -0.52674118 -0.23161596 -389.17679 0 1490200 -389.17679 -389.17679 0.00088831566 0.0008454799 0.0013256039 0.00049386322 -389.17679 0 1490300 -389.17679 -389.17679 7.1099275e-05 3.975773e-05 7.9058332e-05 9.4481765e-05 -389.17679 0 1490400 -389.17679 -389.17679 3.3034175e-07 1.9596286e-07 2.4010272e-07 5.5495968e-07 -389.17679 0 1490500 -389.17679 -389.17679 -3.7022456e-09 -1.5972563e-09 -6.1843719e-09 -3.3251085e-09 -389.17679 0 Loop time of 0.975464 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168985004 -389.17679316 -389.17679316 Force two-norm initial, final = 0.833833 1.3879e-11 Force max component initial, final = 0.732972 7.46351e-12 Final line search alpha, max atom move = 1 7.46351e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82015 | 0.82015 | 0.82015 | 0.0 | 84.08 Neigh | 0.041261 | 0.041261 | 0.041261 | 0.0 | 4.23 Comm | 0.028502 | 0.028502 | 0.028502 | 0.0 | 2.92 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.10 Other | | 0.08442 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1490500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490500 -389.24308 -389.24308 -296.98399 -211.30992 -105.49911 -574.14294 -389.24308 0 1490600 -389.24918 -389.24918 7.5571156 13.097713 5.6321096 3.9415243 -389.24918 0 1490700 -389.2493 -389.2493 4.0422465 5.0301324 2.9275621 4.1690448 -389.2493 0 1490800 -389.2493 -389.2493 -1.1928173 -0.35720836 -1.1186661 -2.1025774 -389.2493 0 1490900 -389.2493 -389.2493 1.680866 2.1141531 2.0971341 0.83131084 -389.2493 0 1491000 -389.2493 -389.2493 0.22323943 0.16699189 0.18989981 0.3128266 -389.2493 0 1491100 -389.2493 -389.2493 0.2154187 0.26828262 0.00092291775 0.37705055 -389.2493 0 1491200 -389.2493 -389.2493 0.075401446 0.13995693 0.085454158 0.00079324916 -389.2493 0 1491300 -389.2493 -389.2493 0.042798168 0.03529652 0.041625813 0.051472171 -389.2493 0 1491400 -389.2493 -389.2493 7.0236739e-06 1.022675e-05 7.8605252e-06 2.9837462e-06 -389.2493 0 1491500 -389.2493 -389.2493 -9.8579069e-09 -1.2712535e-07 -4.638502e-08 1.4393665e-07 -389.2493 0 1491577 -389.2493 -389.2493 -2.9976996e-09 -2.0099409e-08 -1.1883843e-08 2.2990154e-08 -389.2493 0 Loop time of 1.18175 on 1 procs for 1077 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243079792 -389.24929949 -389.24929949 Force two-norm initial, final = 0.772161 4.19233e-11 Force max component initial, final = 0.692974 2.77525e-11 Final line search alpha, max atom move = 1 2.77525e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99141 | 0.99141 | 0.99141 | 0.0 | 83.89 Neigh | 0.052606 | 0.052606 | 0.052606 | 0.0 | 4.45 Comm | 0.034189 | 0.034189 | 0.034189 | 0.0 | 2.89 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.09 Other | | 0.1022 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1491577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491577 -389.31652 -389.31652 -253.67987 -156.04344 -94.060918 -510.93524 -389.31652 0 1491600 -389.32002 -389.32002 17.248126 28.830357 28.667816 -5.7537949 -389.32002 0 1491700 -389.32084 -389.32084 5.5502986 4.8242633 6.3127366 5.5138958 -389.32084 0 1491800 -389.32086 -389.32086 1.4831227 1.8183266 1.2482444 1.382797 -389.32086 0 1491900 -389.32086 -389.32086 -0.14515521 -0.019507868 -0.63631995 0.22036219 -389.32086 0 1492000 -389.32086 -389.32086 0.028403893 0.12157635 0.0041688301 -0.040533501 -389.32086 0 1492100 -389.32086 -389.32086 0.00021792996 -0.00065776306 -0.00017431537 0.0014858683 -389.32086 0 1492200 -389.32086 -389.32086 2.1373173e-06 -4.3380762e-06 1.4793551e-05 -4.0435225e-06 -389.32086 0 1492300 -389.32086 -389.32086 4.4605783e-07 4.2536137e-07 3.4344203e-07 5.6937009e-07 -389.32086 0 1492336 -389.32086 -389.32086 2.7596673e-08 4.3306694e-08 5.385384e-09 3.4097941e-08 -389.32086 0 Loop time of 0.852474 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 = -389.316519827 -389.320862796 -389.320862796 Force two-norm initial, final = 0.673846 6.74925e-11 Force max component initial, final = 0.616303 5.22063e-11 Final line search alpha, max atom move = 1 5.22063e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69921 | 0.69921 | 0.69921 | 0.0 | 82.02 Neigh | 0.054672 | 0.054672 | 0.054672 | 0.0 | 6.41 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 3.04 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.07173 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492336 -389.38078 -389.38078 -204.3611 -108.67691 -76.732095 -427.67431 -389.38078 0 1492400 -389.38332 -389.38332 2.5640903 1.8822449 7.81694 -2.0069139 -389.38332 0 1492500 -389.38343 -389.38343 -0.79063794 -1.0193612 -0.4407409 -0.91181174 -389.38343 0 1492600 -389.38343 -389.38343 -1.0938901 -1.5312949 -0.74619115 -1.0041843 -389.38343 0 1492700 -389.38343 -389.38343 -0.11273937 -0.36800106 0.40057777 -0.37079482 -389.38343 0 1492800 -389.38343 -389.38343 -0.0064589605 -0.015081321 0.00070795225 -0.005003513 -389.38343 0 1492900 -389.38343 -389.38343 0.00019554068 -0.00054900896 0.0016356468 -0.00050001584 -389.38343 0 1493000 -389.38343 -389.38343 -6.229194e-07 4.0086326e-06 -4.8037265e-06 -1.0736643e-06 -389.38343 0 1493100 -389.38343 -389.38343 -1.6143759e-07 -9.3689614e-08 5.7566359e-07 -9.6628675e-07 -389.38343 0 1493132 -389.38343 -389.38343 8.5654795e-10 -1.20246e-09 3.9420757e-09 -1.6997189e-10 -389.38343 0 Loop time of 0.885878 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38078418 -389.38343493 -389.38343493 Force two-norm initial, final = 0.554779 7.12133e-12 Force max component initial, final = 0.515621 4.75078e-12 Final line search alpha, max atom move = 1 4.75078e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73921 | 0.73921 | 0.73921 | 0.0 | 83.44 Neigh | 0.043722 | 0.043722 | 0.043722 | 0.0 | 4.94 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 2.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.07581 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1493132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493132 -389.42929 -389.42929 -154.96107 -75.973565 -56.022979 -332.88666 -389.42929 0 1493200 -389.4306 -389.4306 2.226242 1.2390605 5.05187 0.38779542 -389.4306 0 1493300 -389.43064 -389.43064 -2.0573962 -0.45429557 -3.2886486 -2.4292443 -389.43064 0 1493400 -389.43064 -389.43064 -0.23233706 -0.09074806 -0.19541395 -0.41084917 -389.43064 0 1493500 -389.43064 -389.43064 0.082780014 0.081522338 0.086008664 0.080809041 -389.43064 0 1493564 -389.43064 -389.43064 0.052964674 0.058061821 0.044351848 0.056480354 -389.43064 0 Loop time of 0.499009 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 = -389.429285349 -389.430644452 -389.430644452 Force two-norm initial, final = 0.426429 0.000114288 Force max component initial, final = 0.401194 6.99504e-05 Final line search alpha, max atom move = 1 6.99504e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41311 | 0.41311 | 0.41311 | 0.0 | 82.79 Neigh | 0.027452 | 0.027452 | 0.027452 | 0.0 | 5.50 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 2.96 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.10 Other | | 0.04309 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 57 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 : 1493564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493564 -389.45787 -389.45787 -105.01854 -53.00923 -34.32014 -227.72624 -389.45787 0 1493600 -389.45832 -389.45832 20.408397 14.441133 30.634362 16.149696 -389.45832 0 1493700 -389.45838 -389.45838 -0.61459154 -0.35211923 -0.8364915 -0.65516388 -389.45838 0 1493800 -389.45838 -389.45838 -0.0069842067 -0.010079405 0.0020349702 -0.012908186 -389.45838 0 1493900 -389.45838 -389.45838 -0.00061843826 0.006674389 -0.0036130898 -0.0049166139 -389.45838 0 1494000 -389.45838 -389.45838 -4.55494e-05 -4.7632788e-05 -4.7394104e-05 -4.1621309e-05 -389.45838 0 1494013 -389.45838 -389.45838 2.7907519e-05 2.8078656e-05 2.8203321e-05 2.7440581e-05 -389.45838 0 Loop time of 0.501742 on 1 procs for 449 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457873985 -389.45837792 -389.45837792 Force two-norm initial, final = 0.289049 6.7251e-08 Force max component initial, final = 0.274383 3.39746e-08 Final line search alpha, max atom move = 1 3.39746e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40895 | 0.40895 | 0.40895 | 0.0 | 81.51 Neigh | 0.035179 | 0.035179 | 0.035179 | 0.0 | 7.01 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 3.04 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.10 Other | | 0.04178 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1494013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494013 -389.4648 -389.4648 -54.565149 -31.413564 -14.32016 -117.96172 -389.4648 0 1494100 -389.46488 -389.46488 -0.10995185 -0.34747397 0.72550435 -0.70788592 -389.46488 0 1494200 -389.46488 -389.46488 0.017175207 0.036601091 -0.05507502 0.069999549 -389.46488 0 1494300 -389.46488 -389.46488 0.0060459669 0.0028325957 0.0076270756 0.0076782293 -389.46488 0 1494400 -389.46488 -389.46488 -4.389636e-07 -1.3022308e-05 9.5265615e-06 2.1788552e-06 -389.46488 0 1494500 -389.46488 -389.46488 1.7547977e-07 2.3707149e-07 4.8638971e-07 -1.970219e-07 -389.46488 0 1494570 -389.46488 -389.46488 -2.1923588e-10 8.1341254e-10 -1.5857173e-09 1.145971e-10 -389.46488 0 Loop time of 0.59869 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 = -389.464797571 -389.464882569 -389.464882569 Force two-norm initial, final = 0.148765 3.16416e-12 Force max component initial, final = 0.142106 1.91006e-12 Final line search alpha, max atom move = 1 1.91006e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51507 | 0.51507 | 0.51507 | 0.0 | 86.03 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 2.30 Comm | 0.016921 | 0.016921 | 0.016921 | 0.0 | 2.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.05218 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1494570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494570 -389.45083 -389.45083 -4.6903661 -7.2018968 2.267106 -9.1363075 -389.45083 0 1494600 -389.45088 -389.45088 0.02501653 -0.36113961 0.34855581 0.087633397 -389.45088 0 1494700 -389.45088 -389.45088 0.0013381255 0.00073865587 -0.00154646 0.0048221807 -389.45088 0 1494800 -389.45088 -389.45088 1.4856151e-05 1.814749e-05 1.4041353e-05 1.237961e-05 -389.45088 0 1494900 -389.45088 -389.45088 9.5855323e-08 6.6202305e-07 5.537452e-07 -9.2820228e-07 -389.45088 0 1495000 -389.45088 -389.45088 -1.5001132e-09 -8.674928e-09 8.3717435e-09 -4.197155e-09 -389.45088 0 1495006 -389.45088 -389.45088 -2.6426554e-09 -1.1355156e-10 -3.1789496e-09 -4.6354649e-09 -389.45088 0 Loop time of 0.458498 on 1 procs for 436 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450826867 -389.450882214 -389.450882214 Force two-norm initial, final = 0.0326559 8.19269e-12 Force max component initial, final = 0.0110054 5.58381e-12 Final line search alpha, max atom move = 1 5.58381e-12 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40162 | 0.40162 | 0.40162 | 0.0 | 87.59 Neigh | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 0.66 Comm | 0.01258 | 0.01258 | 0.01258 | 0.0 | 2.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.11 Other | | 0.04066 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495006 -389.41892 -389.41892 45.772056 25.526213 15.382116 96.407838 -389.41892 0 1495100 -389.41926 -389.41926 -0.34475997 -1.9709661 1.9714759 -1.0347897 -389.41926 0 1495200 -389.41926 -389.41926 0.079912459 0.25922267 -0.16019624 0.14071095 -389.41926 0 1495300 -389.41926 -389.41926 0.00075574957 0.027195648 -0.0032475226 -0.021680877 -389.41926 0 1495400 -389.41926 -389.41926 -0.00097316496 -0.0011990078 -0.00068840545 -0.0010320816 -389.41926 0 1495500 -389.41926 -389.41926 1.0130209e-06 1.1344156e-06 8.3755933e-07 1.0670877e-06 -389.41926 0 1495567 -389.41926 -389.41926 4.7508572e-08 7.1556916e-08 6.2498616e-09 6.4718938e-08 -389.41926 0 Loop time of 0.609491 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418919684 -389.419261584 -389.419261584 Force two-norm initial, final = 0.135787 1.21383e-10 Force max component initial, final = 0.116131 8.62051e-11 Final line search alpha, max atom move = 1 8.62051e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5193 | 0.5193 | 0.5193 | 0.0 | 85.20 Neigh | 0.019373 | 0.019373 | 0.019373 | 0.0 | 3.18 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 2.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.10 Other | | 0.05275 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1495567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495567 -389.37368 -389.37368 93.415214 63.490311 24.486886 192.26844 -389.37368 0 1495600 -389.37446 -389.37446 48.24503 93.154602 57.276929 -5.6964415 -389.37446 0 1495700 -389.37453 -389.37453 -0.29978992 -0.19293016 -0.39932598 -0.30711363 -389.37453 0 1495800 -389.37453 -389.37453 -0.19230393 -0.26017563 -0.19255356 -0.12418261 -389.37453 0 1495900 -389.37453 -389.37453 -0.038278346 0.046751175 -0.081871595 -0.079714618 -389.37453 0 1496000 -389.37453 -389.37453 0.00397427 0.011372407 0.0044724037 -0.0039220002 -389.37453 0 1496100 -389.37453 -389.37453 0.00096000163 0.0009932668 0.000896339 0.0009903991 -389.37453 0 1496200 -389.37453 -389.37453 9.1112719e-07 -0.00041472003 -0.00013494357 0.00055239698 -389.37453 0 1496258 -389.37453 -389.37453 5.2647642e-06 1.4152667e-05 3.8274934e-05 -3.6633309e-05 -389.37453 0 Loop time of 0.751933 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373680338 -389.37453057 -389.37453057 Force two-norm initial, final = 0.260536 6.6625e-08 Force max component initial, final = 0.231622 4.61199e-08 Final line search alpha, max atom move = 1 4.61199e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64411 | 0.64411 | 0.64411 | 0.0 | 85.66 Neigh | 0.019934 | 0.019934 | 0.019934 | 0.0 | 2.65 Comm | 0.021288 | 0.021288 | 0.021288 | 0.0 | 2.83 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.06572 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1496258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496258 -389.32081 -389.32081 135.04012 101.87299 29.603652 273.64372 -389.32081 0 1496300 -389.32212 -389.32212 -8.5667407 -8.5178591 -8.7111958 -8.4711671 -389.32212 0 1496400 -389.32226 -389.32226 0.94533774 -1.0669681 0.78616385 3.1168175 -389.32226 0 1496500 -389.32227 -389.32227 0.32618138 0.45688421 0.29124041 0.23041951 -389.32227 0 1496600 -389.32227 -389.32227 0.14051918 0.23983392 0.39543091 -0.21370729 -389.32227 0 1496700 -389.32227 -389.32227 0.0073910102 0.0090840802 -0.0035168117 0.016605762 -389.32227 0 1496800 -389.32227 -389.32227 9.8928489e-05 -0.00092566462 0.0017680252 -0.00054557513 -389.32227 0 1496900 -389.32227 -389.32227 5.9285474e-06 -1.0916984e-05 4.3545503e-05 -1.4842877e-05 -389.32227 0 1496913 -389.32227 -389.32227 -3.291316e-05 -3.9785925e-05 -1.7329721e-05 -4.1623833e-05 -389.32227 0 Loop time of 0.751723 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320806891 -389.322265727 -389.322265727 Force two-norm initial, final = 0.369057 7.32589e-08 Force max component initial, final = 0.329709 5.01469e-08 Final line search alpha, max atom move = 1 5.01469e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63098 | 0.63098 | 0.63098 | 0.0 | 83.94 Neigh | 0.032873 | 0.032873 | 0.032873 | 0.0 | 4.37 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 2.89 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.10 Other | | 0.06522 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1496913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496913 -389.37175 -389.37175 -162.19349 -63.195129 -97.13347 -326.25188 -389.37175 0 1497000 -389.37335 -389.37335 -17.041912 -15.765602 -15.664597 -19.695537 -389.37335 0 1497100 -389.37337 -389.37337 -1.9916398 -2.5009972 -3.0078316 -0.46609057 -389.37337 0 1497200 -389.37337 -389.37337 -0.075244383 -0.1130833 -0.086396826 -0.026253025 -389.37337 0 1497300 -389.37337 -389.37337 0.0013010366 0.0014726231 0.0011537037 0.001276783 -389.37337 0 1497400 -389.37337 -389.37337 -4.8824604e-07 2.6062857e-06 -2.6489839e-07 -3.8061254e-06 -389.37337 0 1497500 -389.37337 -389.37337 1.3642124e-08 1.2468043e-08 1.7234768e-08 1.1223561e-08 -389.37337 0 1497584 -389.37337 -389.37337 4.9221954e-08 5.7000707e-08 3.7587962e-08 5.3077194e-08 -389.37337 0 Loop time of 0.765972 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 = -389.37175218 -389.373369702 -389.373369702 Force two-norm initial, final = 0.429702 1.04376e-10 Force max component initial, final = 0.393194 6.86722e-11 Final line search alpha, max atom move = 1 6.86722e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62918 | 0.62918 | 0.62918 | 0.0 | 82.14 Neigh | 0.04867 | 0.04867 | 0.04867 | 0.0 | 6.35 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 2.97 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.06451 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1497584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497584 -389.31984 -389.31984 154.93951 118.23048 31.841504 314.74655 -389.31984 0 1497600 -389.32117 -389.32117 -102.25416 -117.78988 -153.59552 -35.3771 -389.32117 0 1497700 -389.32143 -389.32143 -1.1400321 -1.0466991 -1.4174819 -0.95591541 -389.32143 0 1497800 -389.32143 -389.32143 -1.4883953 -1.9818741 -1.197443 -1.2858688 -389.32143 0 1497900 -389.32143 -389.32143 -0.21720587 0.18388548 -0.58641599 -0.24908709 -389.32143 0 1498000 -389.32143 -389.32143 -0.25114971 -0.41617865 -0.38817052 0.050900036 -389.32143 0 1498100 -389.32143 -389.32143 0.042493679 0.019870162 0.00087142486 0.10673945 -389.32143 0 1498200 -389.32143 -389.32143 -0.0015324756 0.027198447 -0.0010609486 -0.030734925 -389.32143 0 1498300 -389.32143 -389.32143 -0.00022746508 0.00058716183 -0.0013959734 0.00012641635 -389.32143 0 1498400 -389.32143 -389.32143 -5.8863952e-06 7.9965285e-06 9.5649297e-06 -3.5220644e-05 -389.32143 0 1498500 -389.32143 -389.32143 -5.8855697e-07 -6.3871978e-07 -6.062571e-07 -5.2069403e-07 -389.32143 0 1498600 -389.32143 -389.32143 -1.2435033e-07 -1.2242272e-07 -1.3264498e-07 -1.179833e-07 -389.32143 0 1498664 -389.32143 -389.32143 -6.9634276e-09 -6.8814447e-09 -7.4296008e-09 -6.5792372e-09 -389.32143 0 Loop time of 1.14056 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319844734 -389.321434813 -389.321434813 Force two-norm initial, final = 0.419997 1.46913e-11 Force max component initial, final = 0.37922 8.95547e-12 Final line search alpha, max atom move = 1 8.95547e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98317 | 0.98317 | 0.98317 | 0.0 | 86.20 Neigh | 0.024926 | 0.024926 | 0.024926 | 0.0 | 2.19 Comm | 0.031643 | 0.031643 | 0.031643 | 0.0 | 2.77 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.10 Other | | 0.09945 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1498664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498664 -389.26953 -389.26953 177.3745 142.86377 31.425986 357.83376 -389.26953 0 1498700 -389.27124 -389.27124 -18.24105 -14.801945 -21.917565 -18.003638 -389.27124 0 1498800 -389.27147 -389.27147 2.9571428 4.9853619 1.4885083 2.3975581 -389.27147 0 1498900 -389.27147 -389.27147 0.051238729 -0.020362373 0.44772912 -0.27365056 -389.27147 0 1499000 -389.27147 -389.27147 0.031401754 0.05210041 0.096595793 -0.05449094 -389.27147 0 1499100 -389.27147 -389.27147 0.14028885 0.0079021031 0.11195928 0.30100516 -389.27147 0 1499200 -389.27147 -389.27147 3.8614216e-05 -0.0012845009 9.6892074e-05 0.0013034515 -389.27147 0 1499300 -389.27147 -389.27147 7.068841e-06 3.2136425e-05 6.3288793e-05 -7.4218696e-05 -389.27147 0 1499400 -389.27147 -389.27147 1.7244899e-05 1.5757915e-05 1.903231e-05 1.6944473e-05 -389.27147 0 1499500 -389.27147 -389.27147 2.8786481e-08 5.4946903e-08 3.585463e-08 -4.44209e-09 -389.27147 0 1499582 -389.27147 -389.27147 9.5981051e-09 1.7917863e-08 6.8626023e-09 4.0138502e-09 -389.27147 0 Loop time of 0.998034 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269529652 -389.271468887 -389.271468887 Force two-norm initial, final = 0.478067 2.49628e-11 Force max component initial, final = 0.431253 2.15996e-11 Final line search alpha, max atom move = 1 2.15996e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85071 | 0.85071 | 0.85071 | 0.0 | 85.24 Neigh | 0.029864 | 0.029864 | 0.029864 | 0.0 | 2.99 Comm | 0.02845 | 0.02845 | 0.02845 | 0.0 | 2.85 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.10 Other | | 0.0878 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1499582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499582 -389.22597 -389.22597 186.51667 155.49142 29.428077 374.6305 -389.22597 0 1499600 -389.22752 -389.22752 -9.4779826 -13.886454 -6.8432634 -7.7042301 -389.22752 0 1499700 -389.22797 -389.22797 10.27224 5.3708382 19.14656 6.2993206 -389.22797 0 1499800 -389.22798 -389.22798 0.006015195 0.08902383 0.43803778 -0.50901602 -389.22798 0 1499900 -389.22798 -389.22798 -0.038465686 0.019956694 -0.13762535 0.0022716022 -389.22798 0 1499919 -389.22798 -389.22798 0.042687654 0.0089986601 0.052186552 0.066877749 -389.22798 0 Loop time of 0.405142 on 1 procs for 337 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 = -389.225965428 -389.227977059 -389.227977059 Force two-norm initial, final = 0.500663 0.000164936 Force max component initial, final = 0.451647 8.06163e-05 Final line search alpha, max atom move = 1 8.06163e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32897 | 0.32897 | 0.32897 | 0.0 | 81.20 Neigh | 0.029312 | 0.029312 | 0.029312 | 0.0 | 7.24 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 3.01 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.09 Other | | 0.03422 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1499919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499919 -389.19217 -389.19217 180.35004 151.75428 26.891818 362.40401 -389.19217 0 1500000 -389.19387 -389.19387 -0.068190701 0.37121579 -7.9861898 7.4104019 -389.19387 0 1500100 -389.19391 -389.19391 -0.11465321 -0.17916406 0.025710729 -0.19050628 -389.19391 0 1500200 -389.19391 -389.19391 -0.77990548 -1.2817183 0.31163236 -1.3696305 -389.19391 0 1500300 -389.19391 -389.19391 -0.040979559 -0.047454995 -0.086536799 0.011053116 -389.19391 0 1500400 -389.19391 -389.19391 -0.014513176 0.083219614 -0.055788966 -0.070970176 -389.19391 0 1500500 -389.19391 -389.19391 -0.012718351 -0.048369831 0.0047922318 0.0054225477 -389.19391 0 1500600 -389.19391 -389.19391 -0.00034215973 0.0027911395 -0.0023801917 -0.0014374269 -389.19391 0 1500700 -389.19391 -389.19391 -7.1611967e-07 -3.0978528e-06 1.2495638e-06 -3.0007006e-07 -389.19391 0 1500800 -389.19391 -389.19391 4.2587811e-08 6.1797685e-08 3.1188786e-07 -2.4592211e-07 -389.19391 0 1500841 -389.19391 -389.19391 2.5834648e-10 1.1096555e-08 1.3454101e-08 -2.3775617e-08 -389.19391 0 Loop time of 1.00079 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192167574 -389.193914739 -389.193914739 Force two-norm initial, final = 0.48288 5.24648e-11 Force max component initial, final = 0.437068 2.86706e-11 Final line search alpha, max atom move = 1 2.86706e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85678 | 0.85678 | 0.85678 | 0.0 | 85.61 Neigh | 0.02818 | 0.02818 | 0.02818 | 0.0 | 2.82 Comm | 0.028154 | 0.028154 | 0.028154 | 0.0 | 2.81 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.08653 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1500841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500841 -389.16932 -389.16932 157.60392 128.20758 24.094509 320.50965 -389.16932 0 1500900 -389.17046 -389.17046 15.413416 -22.379356 59.792701 8.8269033 -389.17046 0 1501000 -389.17052 -389.17052 -4.4489189 -6.8972248 -6.8049847 0.35545274 -389.17052 0 1501100 -389.17053 -389.17053 -2.021439 -2.0476846 -0.57017363 -3.4464588 -389.17053 0 1501200 -389.17053 -389.17053 -0.58681457 0.070895388 -1.3120467 -0.51929242 -389.17053 0 1501300 -389.17053 -389.17053 -0.0041663946 -0.0031177736 0.010870659 -0.02025207 -389.17053 0 1501400 -389.17053 -389.17053 7.4797924e-05 0.00020597997 7.9747476e-05 -6.1333673e-05 -389.17053 0 1501500 -389.17053 -389.17053 1.2817604e-05 -2.7946942e-06 1.4901444e-05 2.6346061e-05 -389.17053 0 1501526 -389.17053 -389.17053 -4.1550349e-06 -5.0818357e-06 -9.5345901e-07 -6.42981e-06 -389.17053 0 Loop time of 0.794282 on 1 procs for 685 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169323214 -389.170532989 -389.170532989 Force two-norm initial, final = 0.422654 1.11623e-08 Force max component initial, final = 0.386683 7.75652e-09 Final line search alpha, max atom move = 1 7.75652e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65124 | 0.65124 | 0.65124 | 0.0 | 81.99 Neigh | 0.051204 | 0.051204 | 0.051204 | 0.0 | 6.45 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 2.99 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.09 Other | | 0.06721 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501526 -389.15713 -389.15713 121.25725 86.321192 21.690058 255.7605 -389.15713 0 1501600 -389.15773 -389.15773 6.4951978 6.927478 6.164035 6.3940802 -389.15773 0 1501700 -389.15775 -389.15775 -2.432348 -4.4653524 -0.66556448 -2.1661271 -389.15775 0 1501800 -389.15775 -389.15775 -0.94099496 -1.1320195 -1.1769774 -0.51398802 -389.15775 0 1501900 -389.15775 -389.15775 0.0012075337 -0.043968084 0.18530524 -0.13771456 -389.15775 0 1502000 -389.15775 -389.15775 0.035034961 0.0825395 0.017886323 0.0046790602 -389.15775 0 1502100 -389.15775 -389.15775 0.014369497 0.0086412037 0.019533436 0.014933853 -389.15775 0 1502200 -389.15775 -389.15775 0.031447239 0.04223592 0.023965745 0.028140051 -389.15775 0 1502300 -389.15775 -389.15775 0.00010263878 0.0001342285 0.0001188399 5.4847944e-05 -389.15775 0 1502400 -389.15775 -389.15775 4.4320081e-08 2.5520577e-08 5.8173999e-08 4.9265666e-08 -389.15775 0 1502500 -389.15775 -389.15775 -1.5695055e-08 -5.571879e-08 1.0740607e-08 -2.1069812e-09 -389.15775 0 1502525 -389.15775 -389.15775 3.9662143e-09 1.4032517e-08 -2.7168603e-09 5.8298631e-10 -389.15775 0 Loop time of 1.09367 on 1 procs for 999 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.157133297 -389.157752626 -389.157752626 Force two-norm initial, final = 0.329344 1.8269e-11 Force max component initial, final = 0.308664 1.69383e-11 Final line search alpha, max atom move = 1 1.69383e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93891 | 0.93891 | 0.93891 | 0.0 | 85.85 Neigh | 0.026281 | 0.026281 | 0.026281 | 0.0 | 2.40 Comm | 0.030593 | 0.030593 | 0.030593 | 0.0 | 2.80 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.10 Other | | 0.09658 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502525 -389.1547 -389.1547 77.020435 32.78536 20.356956 177.91899 -389.1547 0 1502600 -389.15486 -389.15486 -6.8781485 -5.042998 -10.220837 -5.3706108 -389.15486 0 1502700 -389.15488 -389.15488 -3.7989569 -4.127862 -5.5250827 -1.743926 -389.15488 0 1502800 -389.15489 -389.15489 -3.6821928 -1.100295 -6.1536322 -3.7926512 -389.15489 0 1502900 -389.1549 -389.1549 2.1388288 5.4429562 -10.197821 11.171352 -389.1549 0 1503000 -389.1549 -389.1549 0.31948399 0.17387543 1.0217805 -0.23720398 -389.1549 0 1503100 -389.1549 -389.1549 0.76868052 0.42179202 0.68183184 1.2024177 -389.1549 0 1503200 -389.1549 -389.1549 0.26528575 0.24808017 -0.0364896 0.58426667 -389.1549 0 1503300 -389.1549 -389.1549 -0.0014243014 -0.0020273507 -9.815947e-05 -0.0021473941 -389.1549 0 1503340 -389.1549 -389.1549 -0.005322144 -0.0088267964 -0.0038592806 -0.003280355 -389.1549 0 Loop time of 0.936201 on 1 procs for 815 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 = -389.154697015 -389.154899768 -389.154899768 Force two-norm initial, final = 0.220659 1.25131e-05 Force max component initial, final = 0.214773 1.06568e-05 Final line search alpha, max atom move = 1 1.06568e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79168 | 0.79168 | 0.79168 | 0.0 | 84.56 Neigh | 0.035832 | 0.035832 | 0.035832 | 0.0 | 3.83 Comm | 0.026679 | 0.026679 | 0.026679 | 0.0 | 2.85 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.081 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1503340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503340 -389.16121 -389.16121 30.946924 -22.946814 21.099085 94.6885 -389.16121 0 1503400 -389.16128 -389.16128 0.26823393 0.58311522 -0.050287697 0.27187427 -389.16128 0 1503500 -389.16129 -389.16129 0.0011249625 -0.0064531914 0.00085970962 0.0089683694 -389.16129 0 1503600 -389.16129 -389.16129 0.0078474677 0.012372424 -0.013264744 0.024434723 -389.16129 0 1503700 -389.16129 -389.16129 -0.00056685665 -0.0017415197 -0.0014446931 0.0014856428 -389.16129 0 1503800 -389.16129 -389.16129 -2.6432481e-06 -0.00011197428 0.00020302003 -9.8975497e-05 -389.16129 0 1503801 -389.16129 -389.16129 1.1794151e-06 2.396114e-06 -4.8928338e-07 1.6314146e-06 -389.16129 0 Loop time of 0.523035 on 1 procs for 461 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 = -389.161207495 -389.161285313 -389.161285313 Force two-norm initial, final = 0.123696 3.8502e-08 Force max component initial, final = 0.114318 7.86724e-09 Final line search alpha, max atom move = 1 7.86724e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45271 | 0.45271 | 0.45271 | 0.0 | 86.55 Neigh | 0.0091317 | 0.0091317 | 0.0091317 | 0.0 | 1.75 Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 2.72 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04633 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1503801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503801 -389.17612 -389.17612 -12.397244 -73.306967 23.409873 12.705362 -389.17612 0 1503900 -389.17635 -389.17635 0.78989533 0.96071492 0.47614976 0.93282131 -389.17635 0 1504000 -389.17635 -389.17635 0.22039826 0.34396763 0.166687 0.15054014 -389.17635 0 1504100 -389.17635 -389.17635 0.37778268 0.44804037 0.35340284 0.33190483 -389.17635 0 1504200 -389.17635 -389.17635 0.0050795273 0.0022744585 0.0039971129 0.0089670105 -389.17635 0 1504300 -389.17635 -389.17635 -0.00064206058 -0.00056846843 -0.00059870798 -0.00075900532 -389.17635 0 1504400 -389.17635 -389.17635 1.1635954e-08 -2.321265e-08 3.7151709e-08 2.0968802e-08 -389.17635 0 1504465 -389.17635 -389.17635 -1.6628176e-08 -1.7563539e-08 -1.3794898e-08 -1.8526091e-08 -389.17635 0 Loop time of 0.705139 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.176116741 -389.176347952 -389.176347952 Force two-norm initial, final = 0.107154 3.75682e-11 Force max component initial, final = 0.0885077 2.23663e-11 Final line search alpha, max atom move = 1 2.23663e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61783 | 0.61783 | 0.61783 | 0.0 | 87.62 Neigh | 0.0052347 | 0.0052347 | 0.0052347 | 0.0 | 0.74 Comm | 0.019044 | 0.019044 | 0.019044 | 0.0 | 2.70 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.06221 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504465 -389.1989 -389.1989 -50.356654 -113.8307 25.584316 -62.823574 -389.1989 0 1504500 -389.19944 -389.19944 2.7876397 -2.7038756 5.8301035 5.236691 -389.19944 0 1504600 -389.19945 -389.19945 -0.96497154 -1.7485769 -0.14675732 -0.99958039 -389.19945 0 1504700 -389.19945 -389.19945 -0.13724638 0.1183312 -0.23086759 -0.29920276 -389.19945 0 1504800 -389.19945 -389.19945 -0.094587944 -0.14264103 -0.31538435 0.17426155 -389.19945 0 1504900 -389.19945 -389.19945 0.00065109687 0.0047144654 -0.0074564407 0.0046952659 -389.19945 0 1505000 -389.19945 -389.19945 2.7904334e-05 1.848051e-05 9.4735377e-05 -2.9502886e-05 -389.19945 0 1505100 -389.19945 -389.19945 1.7679225e-07 -4.9759339e-06 1.0642753e-05 -5.1364425e-06 -389.19945 0 1505200 -389.19945 -389.19945 3.2158366e-07 6.3027526e-07 3.4797287e-08 2.9967844e-07 -389.19945 0 1505212 -389.19945 -389.19945 2.0766892e-08 3.9581007e-07 -3.117115e-07 -2.1797895e-08 -389.19945 0 Loop time of 0.797999 on 1 procs for 747 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 = -389.198901791 -389.199452908 -389.199452908 Force two-norm initial, final = 0.175178 7.25822e-10 Force max component initial, final = 0.137427 4.77875e-10 Final line search alpha, max atom move = 1 4.77875e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69648 | 0.69648 | 0.69648 | 0.0 | 87.28 Neigh | 0.0072472 | 0.0072472 | 0.0072472 | 0.0 | 0.91 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 2.76 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.0713 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505212 -389.22862 -389.22862 -80.744291 -141.3067 26.471076 -127.39724 -389.22862 0 1505300 -389.2295 -389.2295 -1.0709489 -7.740719 7.3660956 -2.8382233 -389.2295 0 1505400 -389.22951 -389.22951 -1.0408473 -1.5497261 -0.79731648 -0.77549939 -389.22951 0 1505500 -389.22951 -389.22951 -1.1911543 -0.60014473 -1.211461 -1.7618573 -389.22951 0 1505600 -389.22951 -389.22951 -1.7730965 -2.1270928 -0.78339623 -2.4088005 -389.22951 0 1505700 -389.22951 -389.22951 -0.047437049 -0.14465579 0.12781108 -0.12546643 -389.22951 0 1505800 -389.22951 -389.22951 -0.02765152 -0.042758089 -0.0025546171 -0.037641855 -389.22951 0 1505900 -389.22951 -389.22951 -0.027665974 -0.033314177 -0.017438071 -0.032245673 -389.22951 0 1506000 -389.22951 -389.22951 -0.00014331461 -0.00012847443 -0.00016089955 -0.00014056985 -389.22951 0 1506080 -389.22951 -389.22951 5.7159688e-07 -8.7899642e-07 1.3622063e-06 1.2315807e-06 -389.22951 0 Loop time of 0.944547 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228624231 -389.229508972 -389.229508972 Force two-norm initial, final = 0.247285 2.50298e-09 Force max component initial, final = 0.170576 1.64379e-09 Final line search alpha, max atom move = 1 1.64379e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8154 | 0.8154 | 0.8154 | 0.0 | 86.33 Neigh | 0.019745 | 0.019745 | 0.019745 | 0.0 | 2.09 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 2.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.09 Other | | 0.0822 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1506080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506080 -389.2635 -389.2635 -100.5393 -152.25562 25.775204 -175.13748 -389.2635 0 1506100 -389.26446 -389.26446 -2.0817331 -4.0069795 -0.036701516 -2.2015184 -389.26446 0 1506200 -389.26458 -389.26458 0.058762732 -1.5954314 -0.051810189 1.8235297 -389.26458 0 1506300 -389.26459 -389.26459 0.68130779 1.0458266 0.44977528 0.54832149 -389.26459 0 1506400 -389.26459 -389.26459 0.37273379 0.071498988 0.031059371 1.015643 -389.26459 0 1506500 -389.26459 -389.26459 -0.0016955406 0.00012038284 -0.0001470262 -0.0050599785 -389.26459 0 1506600 -389.26459 -389.26459 -1.8429449e-05 2.4887215e-05 -0.00019998664 0.00011981108 -389.26459 0 1506700 -389.26459 -389.26459 -1.4748682e-06 -1.0148802e-06 3.9367506e-06 -7.3464752e-06 -389.26459 0 1506800 -389.26459 -389.26459 5.9515624e-09 -7.822397e-08 1.1034347e-07 -1.4264814e-08 -389.26459 0 1506891 -389.26459 -389.26459 1.3403283e-10 1.37183e-10 -9.7018414e-10 1.2350996e-09 -389.26459 0 Loop time of 0.888322 on 1 procs for 811 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 = -389.263497795 -389.264587463 -389.264587463 Force two-norm initial, final = 0.296725 2.66852e-12 Force max component initial, final = 0.211375 1.49064e-12 Final line search alpha, max atom move = 1 1.49064e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77432 | 0.77432 | 0.77432 | 0.0 | 87.17 Neigh | 0.0096934 | 0.0096934 | 0.0096934 | 0.0 | 1.09 Comm | 0.02432 | 0.02432 | 0.02432 | 0.0 | 2.74 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.07889 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506891 -389.30066 -389.30066 -107.85417 -145.65524 24.012937 -201.9202 -389.30066 0 1506900 -389.30144 -389.30144 167.51196 158.22999 180.54319 163.76271 -389.30144 0 1507000 -389.30175 -389.30175 19.153218 21.064741 15.903805 20.491107 -389.30175 0 1507100 -389.30175 -389.30175 0.023170605 0.21243011 -0.013484262 -0.12943403 -389.30175 0 1507200 -389.30175 -389.30175 0.001708912 0.0031622448 0.0089526677 -0.0069881765 -389.30175 0 1507300 -389.30175 -389.30175 -0.00018890648 0.00082047827 -0.0015357723 0.00014857463 -389.30175 0 1507400 -389.30175 -389.30175 2.6393583e-06 1.1232798e-06 1.1534412e-06 5.641354e-06 -389.30175 0 1507500 -389.30175 -389.30175 -2.4635112e-10 9.2945097e-09 -1.5052817e-08 5.019254e-09 -389.30175 0 1507590 -389.30175 -389.30175 6.3278787e-09 1.185492e-08 -4.8821259e-10 7.6169284e-09 -389.30175 0 Loop time of 0.749522 on 1 procs for 699 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300662739 -389.301751015 -389.301751015 Force two-norm initial, final = 0.31531 1.7727e-11 Force max component initial, final = 0.243647 1.43037e-11 Final line search alpha, max atom move = 1 1.43037e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63699 | 0.63699 | 0.63699 | 0.0 | 84.99 Neigh | 0.025977 | 0.025977 | 0.025977 | 0.0 | 3.47 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 2.85 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.06433 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1507590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507590 -389.33625 -389.33625 -103.08174 -124.75635 22.386478 -206.87533 -389.33625 0 1507600 -389.33692 -389.33692 -62.377591 24.204071 -96.693547 -114.6433 -389.33692 0 1507700 -389.33714 -389.33714 1.5507044 -0.23220928 1.4781783 3.4061443 -389.33714 0 1507800 -389.33714 -389.33714 0.86286485 1.5710556 0.20421701 0.81332199 -389.33714 0 1507900 -389.33714 -389.33714 1.4608028 0.28025425 3.0376073 1.064547 -389.33714 0 1508000 -389.33714 -389.33714 0.34089802 0.40049927 0.80480585 -0.18261107 -389.33714 0 1508100 -389.33714 -389.33714 -0.0031073681 -0.0083296694 -0.0048278106 0.0038353757 -389.33714 0 1508200 -389.33714 -389.33714 6.6125312e-06 3.6606369e-05 5.0104203e-05 -6.6872978e-05 -389.33714 0 1508300 -389.33714 -389.33714 8.5155189e-05 6.892182e-05 8.5879543e-05 0.00010066421 -389.33714 0 1508400 -389.33714 -389.33714 -3.1330996e-08 -5.7520112e-08 -1.9894153e-08 -1.6578722e-08 -389.33714 0 1508437 -389.33714 -389.33714 -3.62417e-09 -5.5434751e-09 -5.729368e-09 4.0033302e-10 -389.33714 0 Loop time of 0.945138 on 1 procs for 847 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 = -389.33625094 -389.337143946 -389.337143946 Force two-norm initial, final = 0.303644 1.24509e-11 Force max component initial, final = 0.249572 6.90949e-12 Final line search alpha, max atom move = 1 6.90949e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81237 | 0.81237 | 0.81237 | 0.0 | 85.95 Neigh | 0.021896 | 0.021896 | 0.021896 | 0.0 | 2.32 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 2.79 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.10 Other | | 0.08328 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508437 -389.36576 -389.36576 -87.422461 -95.085221 22.629615 -189.81178 -389.36576 0 1508500 -389.36632 -389.36632 28.219419 33.597245 19.672385 31.388627 -389.36632 0 1508600 -389.36634 -389.36634 -0.27699968 -0.21130286 -0.40968486 -0.21001134 -389.36634 0 1508700 -389.36634 -389.36634 -0.099656029 -0.20024056 0.0066522589 -0.10537979 -389.36634 0 1508800 -389.36634 -389.36634 -0.013249928 -0.14856291 0.022981286 0.085831839 -389.36634 0 1508900 -389.36634 -389.36634 -0.020752679 -0.0022582826 -0.017441408 -0.042558346 -389.36634 0 1509000 -389.36634 -389.36634 2.0495248e-05 -0.00017668419 8.6719647e-05 0.00015145029 -389.36634 0 1509100 -389.36634 -389.36634 0.00010815413 9.0908457e-05 0.00012116632 0.00011238761 -389.36634 0 1509103 -389.36634 -389.36634 8.4104663e-05 0.00010236541 4.1621481e-05 0.0001083271 -389.36634 0 Loop time of 0.717974 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365760774 -389.366340672 -389.366340672 Force two-norm initial, final = 0.264918 1.87009e-07 Force max component initial, final = 0.228941 1.30666e-07 Final line search alpha, max atom move = 1 1.30666e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61259 | 0.61259 | 0.61259 | 0.0 | 85.32 Neigh | 0.023295 | 0.023295 | 0.023295 | 0.0 | 3.24 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 2.84 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.06091 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1509103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509103 -389.38464 -389.38464 -63.850981 -64.019854 25.618661 -153.15175 -389.38464 0 1509200 -389.3849 -389.3849 -0.52467855 -0.16935801 3.6879624 -5.09264 -389.3849 0 1509300 -389.3849 -389.3849 -0.35511394 -0.23168484 -0.57319711 -0.26045986 -389.3849 0 1509400 -389.3849 -389.3849 -0.28496948 -0.4344808 -0.22212688 -0.19830076 -389.3849 0 1509500 -389.3849 -389.3849 -0.16432344 -0.38562494 0.77738703 -0.88473242 -389.3849 0 1509600 -389.3849 -389.3849 -0.0011163317 -0.00098429689 0.0080933879 -0.010458086 -389.3849 0 1509700 -389.3849 -389.3849 -7.5987686e-06 -5.107626e-06 2.3290259e-05 -4.0978939e-05 -389.3849 0 1509800 -389.3849 -389.3849 -1.6904497e-05 -1.8517515e-05 -1.7205775e-05 -1.49902e-05 -389.3849 0 1509856 -389.3849 -389.3849 4.7186751e-07 9.254892e-07 -1.5787972e-07 6.4799305e-07 -389.3849 0 Loop time of 0.818801 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384636166 -389.384899785 -389.384899785 Force two-norm initial, final = 0.205891 1.44044e-09 Force max component initial, final = 0.184694 1.11599e-09 Final line search alpha, max atom move = 1 1.11599e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70281 | 0.70281 | 0.70281 | 0.0 | 85.83 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.66 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 2.80 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.10 Other | | 0.07032 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509856 -389.38892 -389.38892 -34.865576 -37.919069 33.146481 -99.824139 -389.38892 0 1509900 -389.38898 -389.38898 0.1533561 1.8900587 -3.7952718 2.3652814 -389.38898 0 1510000 -389.38898 -389.38898 -0.2208969 -0.27871199 -0.19402127 -0.18995743 -389.38898 0 1510100 -389.38898 -389.38898 0.06274541 0.072893046 0.05406157 0.061281616 -389.38898 0 1510200 -389.38898 -389.38898 -0.021791537 -0.053013115 0.019557094 -0.03191859 -389.38898 0 1510300 -389.38898 -389.38898 6.555651e-05 -2.8008613e-05 0.00017727699 4.7401156e-05 -389.38898 0 1510400 -389.38898 -389.38898 1.5864587e-06 -3.3295343e-06 8.8968452e-07 7.1992258e-06 -389.38898 0 1510500 -389.38898 -389.38898 -2.3776936e-07 3.2717703e-07 -4.0944664e-07 -6.3103847e-07 -389.38898 0 1510600 -389.38898 -389.38898 -3.0602519e-09 2.443483e-09 -7.0215312e-09 -4.6027076e-09 -389.38898 0 1510642 -389.38898 -389.38898 -4.8348915e-09 -6.726082e-09 -2.6541072e-09 -5.1244852e-09 -389.38898 0 Loop time of 0.859897 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 = -389.388919866 -389.388980893 -389.388980893 Force two-norm initial, final = 0.135299 1.21262e-11 Force max component initial, final = 0.120369 8.11005e-12 Final line search alpha, max atom move = 1 8.11005e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75064 | 0.75064 | 0.75064 | 0.0 | 87.29 Neigh | 0.0078056 | 0.0078056 | 0.0078056 | 0.0 | 0.91 Comm | 0.023587 | 0.023587 | 0.023587 | 0.0 | 2.74 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.10 Other | | 0.07681 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510642 -389.37593 -389.37593 -0.91837403 -16.530622 45.317534 -31.542034 -389.37593 0 1510700 -389.37601 -389.37601 0.39252573 1.5124817 0.57675057 -0.91165511 -389.37601 0 1510800 -389.37601 -389.37601 0.024834574 0.12564382 -0.29518434 0.24404425 -389.37601 0 1510900 -389.37601 -389.37601 -0.0059234095 -0.028148995 0.0026281442 0.0077506219 -389.37601 0 1511000 -389.37601 -389.37601 -0.019252768 -0.031080732 -0.011162825 -0.015514746 -389.37601 0 1511100 -389.37601 -389.37601 -1.691678e-06 -4.6281707e-06 -3.0233993e-06 2.576536e-06 -389.37601 0 1511200 -389.37601 -389.37601 -3.4026078e-07 -3.574205e-07 -4.1181443e-07 -2.5154742e-07 -389.37601 0 1511300 -389.37601 -389.37601 1.9418633e-10 3.4558001e-09 -3.2834022e-09 4.1016109e-10 -389.37601 0 1511374 -389.37601 -389.37601 1.6028581e-09 2.2380255e-09 2.1418701e-09 4.2867878e-10 -389.37601 0 Loop time of 0.790558 on 1 procs for 732 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375933458 -389.376012773 -389.376012773 Force two-norm initial, final = 0.0771382 4.20925e-12 Force max component initial, final = 0.0546411 2.69859e-12 Final line search alpha, max atom move = 1 2.69859e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69534 | 0.69534 | 0.69534 | 0.0 | 87.96 Neigh | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.20 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 2.74 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.11 Other | | 0.07102 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1511374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511374 -389.34484 -389.34484 39.748017 5.4231939 60.84769 52.973167 -389.34484 0 1511400 -389.34525 -389.34525 -11.38964 -15.816682 -0.8285308 -17.523709 -389.34525 0 1511500 -389.34526 -389.34526 -1.2639293 -0.89436962 -2.2640443 -0.63337401 -389.34526 0 1511600 -389.34527 -389.34527 -0.97454677 -2.0113589 -0.66088444 -0.251397 -389.34527 0 1511700 -389.34527 -389.34527 -1.2697388 -0.67938409 -1.0680073 -2.0618251 -389.34527 0 1511800 -389.34527 -389.34527 0.16379182 0.16263352 0.15776931 0.17097265 -389.34527 0 1511900 -389.34527 -389.34527 0.16707102 0.09148025 0.22171636 0.18801645 -389.34527 0 1512000 -389.34527 -389.34527 0.02322892 -0.0085105451 -0.030353255 0.10855056 -389.34527 0 1512100 -389.34527 -389.34527 0.037354903 0.053107316 0.012920394 0.046036998 -389.34527 0 1512154 -389.34527 -389.34527 -0.0092004882 -0.0078389277 -0.0065971496 -0.013165387 -389.34527 0 Loop time of 0.838415 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344844329 -389.345269736 -389.345269736 Force two-norm initial, final = 0.120389 2.01409e-05 Force max component initial, final = 0.0733668 1.58745e-05 Final line search alpha, max atom move = 1 1.58745e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73646 | 0.73646 | 0.73646 | 0.0 | 87.84 Neigh | 0.0037501 | 0.0037501 | 0.0037501 | 0.0 | 0.45 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 2.70 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.11 Other | | 0.0745 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512154 -389.29699 -389.29699 89.030952 38.445314 77.676365 150.97118 -389.29699 0 1512200 -389.29817 -389.29817 7.9473454 8.0938788 8.1548472 7.5933103 -389.29817 0 1512300 -389.2982 -389.2982 0.13686814 0.14440431 0.19087864 0.075321471 -389.2982 0 1512400 -389.2982 -389.2982 0.0038612864 0.018359863 0.0096405483 -0.016416552 -389.2982 0 1512500 -389.2982 -389.2982 0.03513579 0.037221058 0.026843667 0.041342646 -389.2982 0 1512526 -389.2982 -389.2982 0.004375236 0.0022540031 0.0024926885 0.0083790163 -389.2982 0 Loop time of 0.41739 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296989157 -389.298197594 -389.298197594 Force two-norm initial, final = 0.23665 1.09902e-05 Force max component initial, final = 0.182049 1.01038e-05 Final line search alpha, max atom move = 1 1.01038e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34986 | 0.34986 | 0.34986 | 0.0 | 83.82 Neigh | 0.019713 | 0.019713 | 0.019713 | 0.0 | 4.72 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 2.89 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.10 Other | | 0.03528 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1512526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512526 -389.23628 -389.23628 144.09751 83.530614 93.322608 255.43931 -389.23628 0 1512600 -389.23868 -389.23868 -3.1320682 -12.868793 -1.1528579 4.6254464 -389.23868 0 1512700 -389.23876 -389.23876 0.0098040979 -0.37258951 0.1825202 0.21948161 -389.23876 0 1512800 -389.23876 -389.23876 -0.25712363 -0.23296453 -0.23307271 -0.30533365 -389.23876 0 1512900 -389.23876 -389.23876 -0.0017165863 -0.00056688152 0.0037158718 -0.0082987491 -389.23876 0 1512934 -389.23876 -389.23876 -0.00074876621 0.00014336996 -0.001729214 -0.00066045457 -389.23876 0 Loop time of 0.482562 on 1 procs for 408 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 = -389.23627532 -389.238762813 -389.238762813 Force two-norm initial, final = 0.372929 6.45335e-06 Force max component initial, final = 0.30808 2.08606e-06 Final line search alpha, max atom move = 1 2.08606e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39559 | 0.39559 | 0.39559 | 0.0 | 81.98 Neigh | 0.031342 | 0.031342 | 0.031342 | 0.0 | 6.49 Comm | 0.014527 | 0.014527 | 0.014527 | 0.0 | 3.01 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.04053 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1512934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512934 -389.16914 -389.16914 199.75477 136.84455 104.99943 357.42033 -389.16914 0 1513000 -389.17324 -389.17324 -9.8140935 26.048468 -51.887821 -3.6029273 -389.17324 0 1513100 -389.17334 -389.17334 0.20213988 0.29391826 0.3078549 0.0046464791 -389.17334 0 1513200 -389.17334 -389.17334 0.12905593 -0.042968928 -0.15347009 0.5836068 -389.17334 0 1513300 -389.17334 -389.17334 0.14571999 0.021483344 0.16004184 0.25563479 -389.17334 0 1513400 -389.17334 -389.17334 -0.10181446 -0.11999699 -0.085373219 -0.10007316 -389.17334 0 1513500 -389.17334 -389.17334 -6.2604947e-05 -0.00039076737 7.4973669e-05 0.00012797886 -389.17334 0 1513600 -389.17334 -389.17334 -8.6759728e-06 -0.00016694123 5.6742853e-05 8.4170458e-05 -389.17334 0 1513700 -389.17334 -389.17334 -7.1655654e-07 -3.653992e-08 -1.8959831e-06 -2.1714659e-07 -389.17334 0 1513797 -389.17334 -389.17334 -4.2383868e-09 -1.1257894e-08 4.9119764e-09 -6.3692428e-09 -389.17334 0 Loop time of 0.978232 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169135442 -389.173342341 -389.173342341 Force two-norm initial, final = 0.510637 1.85159e-11 Force max component initial, final = 0.431214 1.35897e-11 Final line search alpha, max atom move = 1 1.35897e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83264 | 0.83264 | 0.83264 | 0.0 | 85.12 Neigh | 0.031182 | 0.031182 | 0.031182 | 0.0 | 3.19 Comm | 0.027705 | 0.027705 | 0.027705 | 0.0 | 2.83 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.10 Other | | 0.08558 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1513797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513797 -389.10379 -389.10379 250.28473 193.98757 110.18399 446.68262 -389.10379 0 1513800 -389.10431 -389.10431 539.30615 523.58562 517.64016 576.69266 -389.10431 0 1513900 -389.10983 -389.10983 16.1501 15.611098 -28.757225 61.596428 -389.10983 0 1514000 -389.10991 -389.10991 -0.38561306 0.12647233 -1.2876965 0.0043850289 -389.10991 0 1514100 -389.10991 -389.10991 -0.11857369 -0.042237487 -0.14965744 -0.16382613 -389.10991 0 1514200 -389.10991 -389.10991 -0.020063269 -0.023807368 -0.018681909 -0.017700531 -389.10991 0 1514272 -389.10991 -389.10991 -0.00029064651 -0.00029397456 -0.00029639648 -0.00028156849 -389.10991 0 Loop time of 0.561684 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103792632 -389.10991061 -389.10991061 Force two-norm initial, final = 0.634831 6.96666e-07 Force max component initial, final = 0.539155 3.57977e-07 Final line search alpha, max atom move = 1 3.57977e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45709 | 0.45709 | 0.45709 | 0.0 | 81.38 Neigh | 0.039942 | 0.039942 | 0.039942 | 0.0 | 7.11 Comm | 0.017027 | 0.017027 | 0.017027 | 0.0 | 3.03 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.04703 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 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 : 1514272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514272 -389.04871 -389.04871 289.4587 249.37467 107.34531 511.65613 -389.04871 0 1514300 -389.05555 -389.05555 -11.456848 -15.650248 -9.2505266 -9.4697688 -389.05555 0 1514400 -389.05639 -389.05639 0.62074505 -10.443816 12.010827 0.29522438 -389.05639 0 1514500 -389.05641 -389.05641 0.60960982 0.65825322 0.66020135 0.51037487 -389.05641 0 1514600 -389.05641 -389.05641 -0.018430624 0.043179144 -0.069779715 -0.028691299 -389.05641 0 1514688 -389.05641 -389.05641 0.029742879 0.031985941 0.025210156 0.032032538 -389.05641 0 Loop time of 0.494048 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04871127 -389.056413016 -389.056413016 Force two-norm initial, final = 0.73001 6.3477e-05 Force max component initial, final = 0.61796 3.86862e-05 Final line search alpha, max atom move = 1 3.86862e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38823 | 0.38823 | 0.38823 | 0.0 | 78.58 Neigh | 0.050647 | 0.050647 | 0.050647 | 0.0 | 10.25 Comm | 0.015653 | 0.015653 | 0.015653 | 0.0 | 3.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.039 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 105 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 : 1514688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514688 -389.01023 -389.01023 310.54905 294.50614 96.557149 540.58385 -389.01023 0 1514700 -389.01578 -389.01578 53.270783 87.307763 77.148008 -4.6434211 -389.01578 0 1514800 -389.01835 -389.01835 -14.767267 -23.577718 -17.274605 -3.4494769 -389.01835 0 1514900 -389.01845 -389.01845 -7.1226817 -10.20997 0.017316661 -11.175392 -389.01845 0 1515000 -389.01846 -389.01846 -4.0795212 -5.2781226 -8.3011647 1.3407235 -389.01846 0 1515100 -389.01848 -389.01848 -0.8899849 -0.81131566 -0.19529971 -1.6633393 -389.01848 0 1515200 -389.01848 -389.01848 -0.056197081 -0.04581114 0.036016196 -0.1587963 -389.01848 0 1515300 -389.01848 -389.01848 -0.13100635 -0.21139106 -0.04458889 -0.1370391 -389.01848 0 1515400 -389.01848 -389.01848 -0.0069664672 -0.0094016073 -0.00095576494 -0.010542029 -389.01848 0 1515500 -389.01848 -389.01848 0.0015070201 0.0017766138 0.00070956576 0.0020348808 -389.01848 0 1515600 -389.01848 -389.01848 -0.0005104631 -0.00059088852 -0.00035987807 -0.00058062271 -389.01848 0 1515700 -389.01848 -389.01848 2.1063e-05 2.5763966e-05 1.9470202e-05 1.795483e-05 -389.01848 0 1515800 -389.01848 -389.01848 4.2300725e-09 1.833775e-08 -7.6783335e-08 7.1135802e-08 -389.01848 0 1515871 -389.01848 -389.01848 -2.0700295e-09 -4.6355772e-09 -4.5114935e-09 2.9369821e-09 -389.01848 0 Loop time of 1.37606 on 1 procs for 1183 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010232899 -389.01848025 -389.01848025 Force two-norm initial, final = 0.779878 1.17143e-11 Force max component initial, final = 0.653388 5.60682e-12 Final line search alpha, max atom move = 1 5.60682e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 80.22 Neigh | 0.11664 | 0.11664 | 0.11664 | 0.0 | 8.48 Comm | 0.042007 | 0.042007 | 0.042007 | 0.0 | 3.05 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.09 Other | | 0.1121 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 231 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 : 1515871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515871 -388.99019 -388.99019 306.80255 316.45592 79.229812 524.72193 -388.99019 0 1515900 -388.99611 -388.99611 -6.3079887 27.412333 -46.746599 0.41029977 -388.99611 0 1516000 -388.99743 -388.99743 1.0250077 3.1056786 -1.3541898 1.3235344 -388.99743 0 1516100 -388.99749 -388.99749 -2.6808401 -8.2560187 -1.0379497 1.2514481 -388.99749 0 1516200 -388.9975 -388.9975 1.0348218 1.3259446 -0.32482835 2.1033491 -388.9975 0 1516300 -388.9975 -388.9975 0.11189853 -0.095816044 0.10407141 0.32744022 -388.9975 0 1516400 -388.9975 -388.9975 0.0046582203 -0.001873023 0.0065103017 0.0093373823 -388.9975 0 1516445 -388.9975 -388.9975 -0.0041779754 0.022223785 -0.0085085459 -0.026249165 -388.9975 0 Loop time of 0.651724 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99019103 -388.99750059 -388.99750059 Force two-norm initial, final = 0.769066 4.29953e-05 Force max component initial, final = 0.634739 3.1752e-05 Final line search alpha, max atom move = 1 3.1752e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52834 | 0.52834 | 0.52834 | 0.0 | 81.07 Neigh | 0.049593 | 0.049593 | 0.049593 | 0.0 | 7.61 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 3.03 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.0533 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1516445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516445 -388.98529 -388.98529 276.85507 307.22429 58.501469 464.83945 -388.98529 0 1516500 -388.98969 -388.98969 -44.789916 -75.069859 1.6555212 -60.95541 -388.98969 0 1516600 -388.99043 -388.99043 -21.052047 -34.467151 -23.894197 -4.7947926 -388.99043 0 1516700 -388.99056 -388.99056 -0.77137 -0.62679373 -0.55831671 -1.1289996 -388.99056 0 1516800 -388.99056 -388.99056 -0.24226369 -0.71224996 -0.81056873 0.79602762 -388.99056 0 1516900 -388.99056 -388.99056 -0.04140131 -0.031436468 -0.061911326 -0.030856136 -388.99056 0 1517000 -388.99056 -388.99056 -0.22881161 -0.27773105 -0.16412805 -0.24457573 -388.99056 0 1517100 -388.99056 -388.99056 -0.012793616 0.0014172167 -0.035575559 -0.0042225074 -388.99056 0 1517200 -388.99056 -388.99056 -0.0043445234 -0.0043524479 -0.0048811394 -0.0037999828 -388.99056 0 1517300 -388.99056 -388.99056 -2.7292073e-05 -1.3940247e-05 -3.5159786e-05 -3.2776185e-05 -388.99056 0 1517400 -388.99056 -388.99056 -1.2148805e-07 2.3743406e-07 -7.3824875e-07 1.3635054e-07 -388.99056 0 1517482 -388.99056 -388.99056 -3.3224798e-08 -3.1514289e-09 4.5094241e-08 -1.4161721e-07 -388.99056 0 Loop time of 1.20765 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985290981 -388.990562141 -388.990562141 Force two-norm initial, final = 0.694468 1.8209e-10 Force max component initial, final = 0.56275 1.71444e-10 Final line search alpha, max atom move = 1 1.71444e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98751 | 0.98751 | 0.98751 | 0.0 | 81.77 Neigh | 0.07966 | 0.07966 | 0.07966 | 0.0 | 6.60 Comm | 0.036112 | 0.036112 | 0.036112 | 0.0 | 2.99 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.10 Other | | 0.103 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 155 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 : 1517482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517482 -388.98934 -388.98934 225.19549 267.11158 37.367244 371.10765 -388.98934 0 1517500 -388.99163 -388.99163 -87.219946 -86.42913 -36.424732 -138.80598 -388.99163 0 1517600 -388.99234 -388.99234 3.894097 5.1869909 5.9836715 0.51162862 -388.99234 0 1517700 -388.9924 -388.9924 -0.028979578 2.277871 -3.6309103 1.2661005 -388.9924 0 1517800 -388.9924 -388.9924 0.12209969 0.57108776 -0.7593214 0.55453273 -388.9924 0 1517900 -388.9924 -388.9924 -0.089257736 -0.46351577 0.15035959 0.045382968 -388.9924 0 1518000 -388.9924 -388.9924 0.20450025 0.27642861 0.053336356 0.28373578 -388.9924 0 1518100 -388.9924 -388.9924 -0.01808415 0.0059571174 -0.070370536 0.010160968 -388.9924 0 1518200 -388.9924 -388.9924 -0.083042035 -0.087152016 -0.061184475 -0.10078961 -388.9924 0 1518300 -388.9924 -388.9924 -0.0059157247 -0.0054042211 -0.006303208 -0.0060397451 -388.9924 0 1518400 -388.9924 -388.9924 -1.1934944e-05 -2.0304803e-05 -1.3021498e-05 -2.4785316e-06 -388.9924 0 1518500 -388.9924 -388.9924 -3.747556e-08 2.155686e-07 -1.1462966e-08 -3.1653231e-07 -388.9924 0 1518600 -388.9924 -388.9924 5.8244917e-08 5.0478588e-08 5.4416615e-08 6.9839546e-08 -388.9924 0 1518659 -388.9924 -388.9924 3.58131e-09 3.5766477e-09 5.0926443e-09 2.0746382e-09 -388.9924 0 Loop time of 1.27396 on 1 procs for 1177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989338336 -388.992399466 -388.992399466 Force two-norm initial, final = 0.566954 8.66292e-12 Force max component initial, final = 0.449581 6.17392e-12 Final line search alpha, max atom move = 1 6.17392e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 83.99 Neigh | 0.057979 | 0.057979 | 0.057979 | 0.0 | 4.55 Comm | 0.036745 | 0.036745 | 0.036745 | 0.0 | 2.88 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.09 Other | | 0.1078 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1518659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518659 -388.99633 -388.99633 160.29158 203.87273 17.642435 259.35959 -388.99633 0 1518700 -388.99754 -388.99754 0.82717583 5.6079291 -1.3011876 -1.825214 -388.99754 0 1518800 -388.99771 -388.99771 -0.47284706 -0.0071586462 -0.68719248 -0.72419007 -388.99771 0 1518900 -388.99771 -388.99771 -0.31226898 0.11966231 -0.45469799 -0.60177125 -388.99771 0 1519000 -388.99771 -388.99771 -0.67844569 -0.91644106 -0.80900277 -0.30989325 -388.99771 0 1519100 -388.99771 -388.99771 -0.11168258 -0.12153539 -0.14693217 -0.066580162 -388.99771 0 1519200 -388.99771 -388.99771 0.020749492 0.020626558 0.034330632 0.0072912858 -388.99771 0 1519300 -388.99771 -388.99771 -0.013108648 -0.092470219 0.0021985542 0.050945719 -388.99771 0 1519400 -388.99771 -388.99771 0.00022767208 -0.0084496681 0.023542776 -0.014410092 -388.99771 0 1519490 -388.99771 -388.99771 0.0011347509 0.0011607961 0.0013440005 0.00089945609 -388.99771 0 Loop time of 0.949677 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 = -388.99633322 -388.997709954 -388.997709954 Force two-norm initial, final = 0.407314 2.41871e-06 Force max component initial, final = 0.314365 1.62984e-06 Final line search alpha, max atom move = 1 1.62984e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80038 | 0.80038 | 0.80038 | 0.0 | 84.28 Neigh | 0.038653 | 0.038653 | 0.038653 | 0.0 | 4.07 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 2.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.08231 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1519490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519490 -389.00217 -389.00217 90.294271 127.29403 -0.096793386 143.68558 -389.00217 0 1519500 -389.0024 -389.0024 -17.806216 -85.158418 75.83306 -44.093289 -389.0024 0 1519600 -389.00253 -389.00253 -8.3581778 -10.539374 -4.2995036 -10.235656 -389.00253 0 1519700 -389.00255 -389.00255 -3.4267171 -2.057956 -2.7338986 -5.4882966 -389.00255 0 1519800 -389.00255 -389.00255 -3.1797229 -3.3042587 -1.7148397 -4.5200702 -389.00255 0 1519900 -389.00256 -389.00256 0.020110847 -0.040311463 0.18334403 -0.082700025 -389.00256 0 1520000 -389.00256 -389.00256 -9.88162e-05 0.00030394213 0.00091267421 -0.0015130649 -389.00256 0 1520100 -389.00256 -389.00256 -3.5052326e-05 -3.1158208e-05 -3.6159927e-05 -3.7838842e-05 -389.00256 0 1520200 -389.00256 -389.00256 -2.2914914e-11 -1.62498e-08 -1.080118e-07 1.2419286e-07 -389.00256 0 1520300 -389.00256 -389.00256 -2.7390681e-08 -1.2593168e-07 9.1256414e-08 -4.7496775e-08 -389.00256 0 1520314 -389.00256 -389.00256 1.5381991e-08 1.6933227e-08 1.497e-08 1.4242746e-08 -389.00256 0 Loop time of 0.933515 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 = -389.002174734 -389.00256251 -389.00256251 Force two-norm initial, final = 0.23598 4.17845e-11 Force max component initial, final = 0.174218 2.0533e-11 Final line search alpha, max atom move = 1 2.0533e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78331 | 0.78331 | 0.78331 | 0.0 | 83.91 Neigh | 0.042636 | 0.042636 | 0.042636 | 0.0 | 4.57 Comm | 0.027079 | 0.027079 | 0.027079 | 0.0 | 2.90 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.10 Other | | 0.07939 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1520314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520314 -389.00471 -389.00471 18.63551 43.914743 -16.079948 28.071733 -389.00471 0 1520400 -389.00472 -389.00472 -1.3501762 -1.9451045 -0.39674135 -1.7086828 -389.00472 0 1520500 -389.00472 -389.00472 -0.037648482 -0.097504017 -0.00022415955 -0.015217269 -389.00472 0 1520600 -389.00472 -389.00472 -0.14128543 -0.081915049 -0.23978221 -0.10215902 -389.00472 0 1520700 -389.00472 -389.00472 -6.5105933e-05 -0.00095965381 0.00051099283 0.00025334318 -389.00472 0 1520800 -389.00472 -389.00472 -1.0904362e-06 2.3390207e-06 -6.6772089e-06 1.0668796e-06 -389.00472 0 1520849 -389.00472 -389.00472 1.2089523e-07 1.2896707e-07 1.2736454e-07 1.0635407e-07 -389.00472 0 Loop time of 0.573761 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004712833 -389.004723804 -389.004723804 Force two-norm initial, final = 0.0663487 2.78117e-10 Force max component initial, final = 0.0532561 1.56398e-10 Final line search alpha, max atom move = 1 1.56398e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50339 | 0.50339 | 0.50339 | 0.0 | 87.74 Neigh | 0.0028069 | 0.0028069 | 0.0028069 | 0.0 | 0.49 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 2.74 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.05113 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520849 -389.00347 -389.00347 -51.375501 -39.991356 -31.004738 -83.130408 -389.00347 0 1520900 -389.00363 -389.00363 1.4338331 0.84954723 2.1342829 1.3176692 -389.00363 0 1521000 -389.00363 -389.00363 0.53067627 0.67600129 0.35575303 0.5602745 -389.00363 0 1521100 -389.00363 -389.00363 0.033613321 0.091489751 0.10453274 -0.095182529 -389.00363 0 1521200 -389.00363 -389.00363 0.038580304 0.019818307 0.033865054 0.06205755 -389.00363 0 1521300 -389.00363 -389.00363 0.00043897454 0.0012019211 -0.00071497922 0.00082998175 -389.00363 0 1521400 -389.00363 -389.00363 0.0004879551 0.00057785088 0.00028613837 0.00059987604 -389.00363 0 1521500 -389.00363 -389.00363 0.00015292329 7.2262458e-05 0.00030602881 8.0478593e-05 -389.00363 0 1521600 -389.00363 -389.00363 -2.2865496e-06 -2.2197111e-06 -2.3648883e-06 -2.2750494e-06 -389.00363 0 1521690 -389.00363 -389.00363 -6.7935067e-10 -1.0946902e-09 6.6178179e-10 -1.6051436e-09 -389.00363 0 Loop time of 0.903335 on 1 procs for 841 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 = -389.003467903 -389.003634618 -389.003634618 Force two-norm initial, final = 0.121193 8.24785e-12 Force max component initial, final = 0.100817 1.94664e-12 Final line search alpha, max atom move = 1 1.94664e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78758 | 0.78758 | 0.78758 | 0.0 | 87.19 Neigh | 0.0090835 | 0.0090835 | 0.0090835 | 0.0 | 1.01 Comm | 0.024721 | 0.024721 | 0.024721 | 0.0 | 2.74 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.10 Other | | 0.0809 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521690 -388.99957 -388.99957 -119.08419 -120.86486 -45.800816 -190.58688 -388.99957 0 1521700 -389.00013 -389.00013 -48.420446 -130.82854 -47.23722 32.80442 -389.00013 0 1521800 -389.0004 -389.0004 -0.94583618 -0.84538805 -1.8091032 -0.18301726 -389.0004 0 1521900 -389.00041 -389.00041 0.27093981 0.68740905 0.48898174 -0.36357136 -389.00041 0 1522000 -389.00041 -389.00041 0.13215747 -0.14611141 0.33247818 0.21010563 -389.00041 0 1522052 -389.00041 -389.00041 0.12103472 0.1170896 0.1254038 0.12061076 -389.00041 0 Loop time of 0.428823 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999572485 -389.000409383 -389.000409383 Force two-norm initial, final = 0.285538 0.000291087 Force max component initial, final = 0.23111 0.000152021 Final line search alpha, max atom move = 1 0.000152021 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35658 | 0.35658 | 0.35658 | 0.0 | 83.15 Neigh | 0.02158 | 0.02158 | 0.02158 | 0.0 | 5.03 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 2.94 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.09 Other | | 0.03755 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1522052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522052 -388.99581 -388.99581 -183.4901 -193.96479 -60.599897 -295.90561 -388.99581 0 1522100 -388.99764 -388.99764 -39.326812 -68.487512 -11.101894 -38.391031 -388.99764 0 1522200 -388.99788 -388.99788 1.9207554 0.6957953 -4.0680424 9.1345133 -388.99788 0 1522300 -388.99788 -388.99788 -0.00021426 -0.015546086 -0.070551583 0.08545489 -388.99788 0 1522400 -388.99788 -388.99788 -0.0090465132 -0.024955275 0.030487801 -0.032672065 -388.99788 0 1522500 -388.99788 -388.99788 0.0010296928 0.00085561753 0.0014221484 0.00081131255 -388.99788 0 1522600 -388.99788 -388.99788 1.5407539e-05 1.3372752e-05 1.0349835e-05 2.250003e-05 -388.99788 0 1522700 -388.99788 -388.99788 -6.8301661e-06 -6.4996527e-06 -8.9779047e-06 -5.0129409e-06 -388.99788 0 1522800 -388.99788 -388.99788 -4.5815475e-09 -1.8927543e-07 1.5000455e-08 1.6053033e-07 -388.99788 0 1522879 -388.99788 -388.99788 -1.4915498e-09 -7.9541828e-10 -1.9084447e-10 -3.4883868e-09 -388.99788 0 Loop time of 0.877466 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995806218 -388.997883395 -388.997883395 Force two-norm initial, final = 0.444803 5.92572e-12 Force max component initial, final = 0.35873 4.22896e-12 Final line search alpha, max atom move = 1 4.22896e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74779 | 0.74779 | 0.74779 | 0.0 | 85.22 Neigh | 0.028438 | 0.028438 | 0.028438 | 0.0 | 3.24 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.85 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.10 Other | | 0.07521 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1522879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522879 -388.99662 -388.99662 -244.43282 -256.17688 -76.8307 -400.29088 -388.99662 0 1522900 -388.99971 -388.99971 6.3943507 25.20132 12.526692 -18.54496 -388.99971 0 1523000 -389.00058 -389.00058 1.3227179 1.7691494 0.71697026 1.482034 -389.00058 0 1523100 -389.00058 -389.00058 1.2646702 -0.035661464 2.4107903 1.4188817 -389.00058 0 1523200 -389.00059 -389.00059 2.1622752 2.9624602 2.2245869 1.2997785 -389.00059 0 1523300 -389.00059 -389.00059 -0.073132288 -0.041671292 -0.17458728 -0.0031382925 -389.00059 0 1523400 -389.00059 -389.00059 0.028868658 0.0022945721 0.10098572 -0.016674324 -389.00059 0 1523500 -389.00059 -389.00059 2.6289301e-05 4.580608e-05 4.180246e-05 -8.7406379e-06 -389.00059 0 1523585 -389.00059 -389.00059 1.393142e-08 4.5328511e-07 -5.5386779e-08 -3.5610407e-07 -389.00059 0 Loop time of 0.827983 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.996618342 -389.000587925 -389.000587925 Force two-norm initial, final = 0.596651 5.87725e-09 Force max component initial, final = 0.485078 1.10869e-09 Final line search alpha, max atom move = 0.5 5.54345e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67712 | 0.67712 | 0.67712 | 0.0 | 81.78 Neigh | 0.05342 | 0.05342 | 0.05342 | 0.0 | 6.45 Comm | 0.025493 | 0.025493 | 0.025493 | 0.0 | 3.08 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.09 Other | | 0.071 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1523585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523585 -389.00792 -389.00792 -299.18566 -302.13211 -94.664327 -500.76054 -389.00792 0 1523600 -389.01247 -389.01247 322.11689 215.94085 143.16494 607.24488 -389.01247 0 1523700 -389.01422 -389.01422 2.8721853 2.9443409 11.023841 -5.3516261 -389.01422 0 1523800 -389.0143 -389.0143 19.494433 35.428801 6.9700521 16.084446 -389.0143 0 1523900 -389.01431 -389.01431 0.20309303 0.032002417 0.97920019 -0.40192353 -389.01431 0 1524000 -389.01431 -389.01431 -0.061728612 -0.06553471 -0.05850783 -0.061143296 -389.01431 0 1524100 -389.01431 -389.01431 -0.00011713864 -8.0450043e-05 -0.00047317577 0.0002022099 -389.01431 0 1524148 -389.01431 -389.01431 7.4055995e-05 -0.00022922011 0.00016565984 0.00028572826 -389.01431 0 Loop time of 0.664527 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007915982 -389.014307062 -389.014307062 Force two-norm initial, final = 0.734706 5.17932e-07 Force max component initial, final = 0.606476 3.46048e-07 Final line search alpha, max atom move = 1 3.46048e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52723 | 0.52723 | 0.52723 | 0.0 | 79.34 Neigh | 0.061373 | 0.061373 | 0.061373 | 0.0 | 9.24 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 3.15 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.05424 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 126 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 : 1524148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524148 -389.03591 -389.03591 -341.50225 -324.56044 -112.64603 -587.30027 -389.03591 0 1524200 -389.04351 -389.04351 -88.695 33.246681 -150.31458 -149.0171 -389.04351 0 1524300 -389.04458 -389.04458 5.4679413 13.194218 1.7860926 1.4235128 -389.04458 0 1524400 -389.04461 -389.04461 0.034353788 0.2146402 -0.50529895 0.39372011 -389.04461 0 1524500 -389.04461 -389.04461 0.089944371 -0.03091088 0.13625073 0.16449326 -389.04461 0 1524600 -389.04461 -389.04461 -0.099745412 -0.092718135 -0.54513639 0.33861829 -389.04461 0 1524700 -389.04461 -389.04461 -0.011142984 -0.0070544447 -0.025931043 -0.00044346468 -389.04461 0 1524783 -389.04461 -389.04461 -0.0045149617 -0.0041469925 -0.0048520691 -0.0045458236 -389.04461 0 Loop time of 0.708516 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03590554 -389.04460904 -389.04460904 Force two-norm initial, final = 0.844457 9.86092e-06 Force max component initial, final = 0.710753 5.86597e-06 Final line search alpha, max atom move = 1 5.86597e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5758 | 0.5758 | 0.5758 | 0.0 | 81.27 Neigh | 0.051952 | 0.051952 | 0.051952 | 0.0 | 7.33 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 3.05 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.05839 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 113 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 : 1524783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524783 -389.08432 -389.08432 -361.56287 -316.83002 -126.04546 -641.81312 -389.08432 0 1524800 -389.09151 -389.09151 -9.3501101 12.698836 -31.942973 -8.8061933 -389.09151 0 1524900 -389.094 -389.094 -18.632307 -12.018553 -2.6590021 -41.219366 -389.094 0 1525000 -389.09407 -389.09407 -12.755285 -13.209032 -3.3310184 -21.725805 -389.09407 0 1525100 -389.09411 -389.09411 -5.4960227 -1.8228027 -7.1229335 -7.5423319 -389.09411 0 1525200 -389.09415 -389.09415 -6.7380015 -5.7065152 -10.989805 -3.5176842 -389.09415 0 1525300 -389.09415 -389.09415 0.11549888 0.10398524 -0.10481624 0.34732764 -389.09415 0 1525400 -389.09415 -389.09415 0.016588953 -0.023390549 0.011963219 0.061194189 -389.09415 0 1525500 -389.09415 -389.09415 -0.00042292586 -0.00050314417 -0.00040204237 -0.00036359103 -389.09415 0 1525600 -389.09415 -389.09415 4.9635166e-08 2.4373627e-06 -1.3913777e-06 -8.9707949e-07 -389.09415 0 1525700 -389.09415 -389.09415 4.8100093e-09 1.0275429e-09 -4.0127209e-09 1.7415206e-08 -389.09415 0 1525747 -389.09415 -389.09415 5.4901081e-10 6.2964692e-09 1.8861516e-09 -6.5355884e-09 -389.09415 0 Loop time of 1.17183 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084324375 -389.09414953 -389.09414953 Force two-norm initial, final = 0.902904 1.43011e-11 Force max component initial, final = 0.776049 7.90302e-12 Final line search alpha, max atom move = 1 7.90302e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91682 | 0.91682 | 0.91682 | 0.0 | 78.24 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 10.36 Comm | 0.037006 | 0.037006 | 0.037006 | 0.0 | 3.16 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.09 Other | | 0.09529 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 228 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 : 1525747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525747 -389.15139 -389.15139 -355.14691 -280.76732 -131.347 -653.32642 -389.15139 0 1525800 -389.15975 -389.15975 -34.807645 -27.418086 -1.5033857 -75.501464 -389.15975 0 1525900 -389.16064 -389.16064 -1.6518223 -1.6398488 -4.9648276 1.6492095 -389.16064 0 1526000 -389.16065 -389.16065 0.63058779 -0.2672141 0.76163336 1.3973441 -389.16065 0 1526100 -389.16065 -389.16065 0.012494512 -0.021641706 -0.50308234 0.56220758 -389.16065 0 1526200 -389.16065 -389.16065 0.0066118082 0.029775506 0.065269882 -0.075209963 -389.16065 0 1526300 -389.16065 -389.16065 0.0029750996 0.0022362775 0.001953734 0.0047352874 -389.16065 0 1526400 -389.16065 -389.16065 -8.9872799e-07 -0.00010687794 -1.1740467e-05 0.00011592222 -389.16065 0 1526500 -389.16065 -389.16065 2.961547e-08 7.5919102e-07 -6.1884345e-07 -5.1501169e-08 -389.16065 0 1526600 -389.16065 -389.16065 -3.2402549e-08 -6.2074163e-08 -3.2144816e-08 -2.988668e-09 -389.16065 0 1526630 -389.16065 -389.16065 -3.0959546e-09 5.1387284e-09 2.5193722e-09 -1.6945965e-08 -389.16065 0 Loop time of 0.966948 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151391971 -389.160646537 -389.160646537 Force two-norm initial, final = 0.899128 2.79239e-11 Force max component initial, final = 0.789264 2.04742e-11 Final line search alpha, max atom move = 1 2.04742e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81465 | 0.81465 | 0.81465 | 0.0 | 84.25 Neigh | 0.039856 | 0.039856 | 0.039856 | 0.0 | 4.12 Comm | 0.028014 | 0.028014 | 0.028014 | 0.0 | 2.90 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.09 Other | | 0.08337 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1526630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526630 -389.22986 -389.22986 -324.8438 -226.09485 -126.74934 -621.68721 -389.22986 0 1526700 -389.23701 -389.23701 56.363434 38.07913 90.704114 40.30706 -389.23701 0 1526800 -389.23731 -389.23731 0.055214047 -0.7494502 1.2507571 -0.33566476 -389.23731 0 1526900 -389.23731 -389.23731 -0.010769197 0.043857322 -0.029581968 -0.046582944 -389.23731 0 1527000 -389.23731 -389.23731 0.031271028 0.10075343 0.056238239 -0.063178583 -389.23731 0 1527100 -389.23731 -389.23731 4.630521e-07 -1.29362e-05 -9.8835276e-05 0.00011316063 -389.23731 0 1527200 -389.23731 -389.23731 -2.3755054e-07 -3.2997513e-06 -7.2373266e-06 9.8244263e-06 -389.23731 0 1527300 -389.23731 -389.23731 -2.52306e-08 -1.5689561e-08 -3.2678335e-08 -2.7323906e-08 -389.23731 0 1527366 -389.23731 -389.23731 -6.8227971e-09 -6.788297e-09 5.9607823e-09 -1.9640876e-08 -389.23731 0 Loop time of 0.811878 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 = -389.229856862 -389.237311756 -389.237311756 Force two-norm initial, final = 0.8377 2.71274e-11 Force max component initial, final = 0.750426 2.37118e-11 Final line search alpha, max atom move = 1 2.37118e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67028 | 0.67028 | 0.67028 | 0.0 | 82.56 Neigh | 0.047519 | 0.047519 | 0.047519 | 0.0 | 5.85 Comm | 0.024192 | 0.024192 | 0.024192 | 0.0 | 2.98 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.09 Other | | 0.069 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1527366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527366 -389.30987 -389.30987 -278.94977 -167.52205 -113.11008 -556.21719 -389.30987 0 1527400 -389.31449 -389.31449 -8.9443613 30.784651 -34.081289 -23.536445 -389.31449 0 1527500 -389.31512 -389.31512 2.8097481 0.60899093 -0.12823607 7.9484895 -389.31512 0 1527600 -389.31513 -389.31513 -0.12777721 0.73042252 -0.31616066 -0.7975935 -389.31513 0 1527700 -389.31513 -389.31513 0.015415853 0.010306577 0.10521914 -0.069278155 -389.31513 0 1527800 -389.31513 -389.31513 0.017731745 0.017126013 0.025679087 0.010390136 -389.31513 0 1527900 -389.31513 -389.31513 1.3335339e-05 -0.00010087206 0.00015145228 -1.0574201e-05 -389.31513 0 1528000 -389.31513 -389.31513 1.016687e-06 8.9648399e-07 5.9894619e-06 -3.8358849e-06 -389.31513 0 1528100 -389.31513 -389.31513 8.3337102e-07 -9.9219976e-07 1.7359508e-07 3.3187177e-06 -389.31513 0 1528174 -389.31513 -389.31513 3.1427493e-10 -1.3492849e-09 -1.298204e-09 3.5903137e-09 -389.31513 0 Loop time of 0.906761 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309870132 -389.315132146 -389.315132146 Force two-norm initial, final = 0.735459 6.79835e-12 Force max component initial, final = 0.670937 4.3316e-12 Final line search alpha, max atom move = 1 4.3316e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74112 | 0.74112 | 0.74112 | 0.0 | 81.73 Neigh | 0.061216 | 0.061216 | 0.061216 | 0.0 | 6.75 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 3.00 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.07616 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1528174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528174 -389.38199 -389.38199 -226.7348 -118.0262 -92.95188 -469.22633 -389.38199 0 1528200 -389.3847 -389.3847 73.49132 49.607094 13.760594 157.10627 -389.3847 0 1528300 -389.38527 -389.38527 -10.309785 -5.8624116 -13.368192 -11.698751 -389.38527 0 1528400 -389.38527 -389.38527 -0.44395404 -0.48108216 -0.74082889 -0.10995106 -389.38527 0 1528500 -389.38527 -389.38527 -0.30494678 -0.19113638 -0.59713291 -0.12657105 -389.38527 0 1528600 -389.38527 -389.38527 -0.14101272 0.12352736 0.029557113 -0.57612264 -389.38527 0 1528700 -389.38527 -389.38527 -0.00138665 -0.0030935542 0.013591558 -0.014657954 -389.38527 0 1528800 -389.38527 -389.38527 -0.00076241777 -0.008739765 0.00060103293 0.0058514788 -389.38527 0 1528900 -389.38527 -389.38527 0.0031342045 0.0031886603 0.0031297734 0.0030841797 -389.38527 0 1529000 -389.38527 -389.38527 1.2633509e-07 1.2212802e-07 2.1689132e-08 2.3518812e-07 -389.38527 0 1529100 -389.38527 -389.38527 2.7847226e-08 3.8012819e-08 -1.0045206e-08 5.5574065e-08 -389.38527 0 1529158 -389.38527 -389.38527 -7.1880977e-10 1.49133e-09 -1.4648541e-09 -2.1829052e-09 -389.38527 0 Loop time of 1.06137 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381991794 -389.385269818 -389.385269818 Force two-norm initial, final = 0.610902 5.18361e-12 Force max component initial, final = 0.565699 2.63218e-12 Final line search alpha, max atom move = 1 2.63218e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89223 | 0.89223 | 0.89223 | 0.0 | 84.06 Neigh | 0.045472 | 0.045472 | 0.045472 | 0.0 | 4.28 Comm | 0.031104 | 0.031104 | 0.031104 | 0.0 | 2.93 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.10 Other | | 0.09133 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1529158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529158 -389.43891 -389.43891 -174.95068 -84.8906 -69.250927 -370.7105 -389.43891 0 1529200 -389.44058 -389.44058 -0.96306001 4.1041483 -9.3257491 2.3324208 -389.44058 0 1529300 -389.44067 -389.44067 -0.51618771 -2.9747931 1.2225089 0.203721 -389.44067 0 1529400 -389.44067 -389.44067 1.4906178 1.2727774 1.3749451 1.8241309 -389.44067 0 1529500 -389.44067 -389.44067 0.48392346 0.58734624 0.68357468 0.18084946 -389.44067 0 1529600 -389.44067 -389.44067 -0.23434709 -0.16272281 -0.097118421 -0.44320003 -389.44067 0 1529700 -389.44067 -389.44067 0.024205573 0.048277607 0.029326542 -0.0049874295 -389.44067 0 1529800 -389.44067 -389.44067 0.05027684 0.053199271 0.049271607 0.048359643 -389.44067 0 1529861 -389.44067 -389.44067 0.01203089 0.015527285 -0.018459016 0.0390244 -389.44067 0 Loop time of 0.766101 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438911807 -389.440670644 -389.440670644 Force two-norm initial, final = 0.477313 5.84786e-05 Force max component initial, final = 0.446747 4.70361e-05 Final line search alpha, max atom move = 1 4.70361e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64737 | 0.64737 | 0.64737 | 0.0 | 84.50 Neigh | 0.027851 | 0.027851 | 0.027851 | 0.0 | 3.64 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 2.92 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.10 Other | | 0.06764 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1529861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529861 -389.47597 -389.47597 -123.38491 -63.07584 -44.630056 -262.44882 -389.47597 0 1529900 -389.47662 -389.47662 0.30372387 3.2545921 -4.9841202 2.6406997 -389.47662 0 1530000 -389.47669 -389.47669 6.4431589 1.0521315 6.5741664 11.703179 -389.47669 0 1530100 -389.47669 -389.47669 1.863314 -0.62152834 2.6732433 3.5382271 -389.47669 0 1530200 -389.47669 -389.47669 1.0226661 -0.64265341 2.4138013 1.2968505 -389.47669 0 1530300 -389.4767 -389.4767 0.117994 0.029056903 0.61516622 -0.29024112 -389.4767 0 1530400 -389.4767 -389.4767 0.50676103 0.22621921 1.124436 0.16962787 -389.4767 0 1530500 -389.4767 -389.4767 0.077110097 0.21109998 -0.0021832641 0.022413578 -389.4767 0 1530600 -389.4767 -389.4767 -0.043210242 -0.056224011 -0.029027775 -0.044378941 -389.4767 0 1530617 -389.4767 -389.4767 -0.03105158 -0.037775805 -0.022443023 -0.032935911 -389.4767 0 Loop time of 0.832065 on 1 procs for 756 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 = -389.475966357 -389.476695667 -389.476695667 Force two-norm initial, final = 0.335728 6.62738e-05 Force max component initial, final = 0.316188 4.54986e-05 Final line search alpha, max atom move = 1 4.54986e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69968 | 0.69968 | 0.69968 | 0.0 | 84.09 Neigh | 0.034683 | 0.034683 | 0.034683 | 0.0 | 4.17 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 2.93 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.10 Other | | 0.07235 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 72 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 : 1530617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530617 -389.49102 -389.49102 -71.776013 -43.439456 -21.60851 -150.28007 -389.49102 0 1530700 -389.49119 -389.49119 1.5209112 2.2051052 1.9789755 0.37865278 -389.49119 0 1530800 -389.49119 -389.49119 -0.90907596 -0.95214517 -1.1144592 -0.66062348 -389.49119 0 1530900 -389.49119 -389.49119 -0.033005363 -0.045860493 -0.030126699 -0.023028897 -389.49119 0 1531000 -389.49119 -389.49119 -5.3198181e-05 0.00027849712 0.00042991886 -0.00086801053 -389.49119 0 1531100 -389.49119 -389.49119 -3.5989305e-07 -3.8156313e-07 -3.3748807e-07 -3.6062795e-07 -389.49119 0 1531200 -389.49119 -389.49119 3.8513084e-09 1.6883719e-08 4.7550806e-09 -1.0084874e-08 -389.49119 0 1531204 -389.49119 -389.49119 1.1841932e-08 1.9110328e-08 9.9093709e-09 6.5060972e-09 -389.49119 0 Loop time of 0.66555 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49102133 -389.491192724 -389.491192724 Force two-norm initial, final = 0.191909 2.75927e-11 Force max component initial, final = 0.181016 2.30158e-11 Final line search alpha, max atom move = 1 2.30158e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55768 | 0.55768 | 0.55768 | 0.0 | 83.79 Neigh | 0.029298 | 0.029298 | 0.029298 | 0.0 | 4.40 Comm | 0.019298 | 0.019298 | 0.019298 | 0.0 | 2.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.10 Other | | 0.05848 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1531204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531204 -389.48452 -389.48452 -19.636867 -18.996856 -1.9952147 -37.91853 -389.48452 0 1531300 -389.48454 -389.48454 -0.27278685 -0.40125133 -0.030001365 -0.38710786 -389.48454 0 1531400 -389.48454 -389.48454 -0.0013270925 0.035778184 -0.036228717 -0.003530745 -389.48454 0 1531500 -389.48454 -389.48454 -0.00054574427 -0.0004928559 -0.00058837505 -0.00055600186 -389.48454 0 1531600 -389.48454 -389.48454 3.5143997e-08 -2.3928043e-06 2.0000332e-07 2.2982329e-06 -389.48454 0 1531700 -389.48454 -389.48454 1.0571465e-08 -1.7571221e-08 2.5448403e-08 2.3837211e-08 -389.48454 0 1531713 -389.48454 -389.48454 -7.0182582e-10 -9.9045293e-10 3.1565841e-10 -1.4306829e-09 -389.48454 0 Loop time of 0.546573 on 1 procs for 509 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 = -389.484519817 -389.484539315 -389.484539315 Force two-norm initial, final = 0.0537321 4.31965e-12 Force max component initial, final = 0.0456689 1.72313e-12 Final line search alpha, max atom move = 1 1.72313e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47801 | 0.47801 | 0.47801 | 0.0 | 87.46 Neigh | 0.0033576 | 0.0033576 | 0.0033576 | 0.0 | 0.61 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 2.76 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.10 Other | | 0.04949 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531713 -389.45909 -389.45909 33.015444 14.445006 13.502887 71.09844 -389.45909 0 1531800 -389.45928 -389.45928 0.46513499 0.71207286 0.34094299 0.34238911 -389.45928 0 1531900 -389.45928 -389.45928 0.36611737 0.48251061 0.32325889 0.2925826 -389.45928 0 1532000 -389.45928 -389.45928 0.0050555747 0.0036059272 0.0056861771 0.0058746196 -389.45928 0 1532100 -389.45928 -389.45928 3.608949e-07 -2.2072951e-05 2.184766e-05 1.3079757e-06 -389.45928 0 1532200 -389.45928 -389.45928 -9.8108561e-08 6.7156713e-07 -1.399556e-06 4.3366323e-07 -389.45928 0 1532219 -389.45928 -389.45928 2.0832136e-08 -4.7011725e-08 -1.0408699e-07 2.1359513e-07 -389.45928 0 Loop time of 0.547877 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459085677 -389.459281019 -389.459281019 Force two-norm initial, final = 0.100542 2.98345e-10 Force max component initial, final = 0.0856285 2.57239e-10 Final line search alpha, max atom move = 1 2.57239e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46677 | 0.46677 | 0.46677 | 0.0 | 85.20 Neigh | 0.017195 | 0.017195 | 0.017195 | 0.0 | 3.14 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 2.84 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04773 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1532219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532219 -389.41904 -389.41904 81.784334 51.463088 24.016909 169.87301 -389.41904 0 1532300 -389.41963 -389.41963 -1.7350065 0.27213596 -4.0634067 -1.4137487 -389.41963 0 1532400 -389.41964 -389.41964 0.45861736 -0.41265634 1.3924108 0.39609767 -389.41964 0 1532500 -389.41964 -389.41964 0.075594587 0.085250166 0.069155671 0.072377925 -389.41964 0 1532600 -389.41964 -389.41964 0.00067412454 0.00080924642 0.00057558625 0.00063754096 -389.41964 0 1532700 -389.41964 -389.41964 -9.9957784e-08 -9.138018e-08 -9.8080888e-08 -1.1041229e-07 -389.41964 0 1532797 -389.41964 -389.41964 -4.9013085e-09 4.4212091e-09 -9.1340074e-09 -9.9911271e-09 -389.41964 0 Loop time of 0.639833 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419036227 -389.419637536 -389.419637536 Force two-norm initial, final = 0.227894 1.92992e-11 Force max component initial, final = 0.204601 1.20328e-11 Final line search alpha, max atom move = 1 1.20328e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53975 | 0.53975 | 0.53975 | 0.0 | 84.36 Neigh | 0.025606 | 0.025606 | 0.025606 | 0.0 | 4.00 Comm | 0.018181 | 0.018181 | 0.018181 | 0.0 | 2.84 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.0556 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1532797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532797 -389.36983 -389.36983 123.40319 87.56861 29.758831 252.88213 -389.36983 0 1532800 -389.36992 -389.36992 165.09441 157.64042 156.09773 181.54508 -389.36992 0 1532900 -389.37094 -389.37094 -1.8969728 -6.5116307 2.934663 -2.1139509 -389.37094 0 1533000 -389.37095 -389.37095 0.11050494 0.20563337 0.039579609 0.086301841 -389.37095 0 1533100 -389.37095 -389.37095 0.037004648 0.035385484 0.03409582 0.041532639 -389.37095 0 1533200 -389.37095 -389.37095 -0.043260856 -0.062479642 -0.14171055 0.074407621 -389.37095 0 1533300 -389.37095 -389.37095 4.1454702e-05 4.0069821e-05 -4.9270929e-06 8.9221377e-05 -389.37095 0 1533400 -389.37095 -389.37095 6.5134307e-06 9.2636117e-06 5.541329e-06 4.7353513e-06 -389.37095 0 1533500 -389.37095 -389.37095 1.0571378e-08 -3.2344471e-07 8.6932885e-07 -5.1417001e-07 -389.37095 0 1533600 -389.37095 -389.37095 1.2514329e-08 1.6338127e-08 5.5355708e-09 1.5669289e-08 -389.37095 0 1533612 -389.37095 -389.37095 -3.3560339e-09 -5.1986709e-09 -8.6194316e-10 -4.0074875e-09 -389.37095 0 Loop time of 0.891599 on 1 procs for 815 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369829737 -389.370945296 -389.370945296 Force two-norm initial, final = 0.337409 8.52336e-12 Force max component initial, final = 0.304622 6.26356e-12 Final line search alpha, max atom move = 1 6.26356e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76573 | 0.76573 | 0.76573 | 0.0 | 85.88 Neigh | 0.021635 | 0.021635 | 0.021635 | 0.0 | 2.43 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 2.79 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.09 Other | | 0.07831 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533612 -389.41927 -389.41927 -147.30791 -57.799687 -85.319697 -298.80434 -389.41927 0 1533700 -389.42056 -389.42056 0.1828759 -0.66800423 1.0168863 0.19974562 -389.42056 0 1533800 -389.42056 -389.42056 0.24067014 0.28900689 0.13376757 0.29923596 -389.42056 0 1533900 -389.42056 -389.42056 0.30055864 0.63123468 0.47940039 -0.20895914 -389.42056 0 1534000 -389.42056 -389.42056 0.073139471 1.0963877 -0.72742211 -0.14954715 -389.42056 0 1534100 -389.42056 -389.42056 0.088884306 0.050896671 0.081614036 0.13414221 -389.42056 0 1534200 -389.42056 -389.42056 -3.8312949e-06 -0.00015440746 2.3391768e-05 0.00011952181 -389.42056 0 1534300 -389.42056 -389.42056 -0.00013563056 -8.5303474e-05 -0.00014494229 -0.00017664591 -389.42056 0 1534400 -389.42056 -389.42056 1.048235e-08 2.6439086e-08 -6.462221e-09 1.1470185e-08 -389.42056 0 1534500 -389.42056 -389.42056 -3.861876e-10 -3.326139e-09 -1.4595705e-09 3.6271468e-09 -389.42056 0 1534549 -389.42056 -389.42056 -2.5029401e-10 -1.9355797e-10 3.2479017e-10 -8.8211423e-10 -389.42056 0 Loop time of 1.00282 on 1 procs for 937 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419269167 -389.420563721 -389.420563721 Force two-norm initial, final = 0.392319 3.35981e-12 Force max component initial, final = 0.360016 1.06294e-12 Final line search alpha, max atom move = 1 1.06294e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85875 | 0.85875 | 0.85875 | 0.0 | 85.63 Neigh | 0.026973 | 0.026973 | 0.026973 | 0.0 | 2.69 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 2.82 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.10 Other | | 0.08768 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1534549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534549 -389.36974 -389.36974 146.00688 104.18983 34.663265 299.16755 -389.36974 0 1534600 -389.37095 -389.37095 -6.0248083 -6.917399 1.9692032 -13.126229 -389.37095 0 1534700 -389.37102 -389.37102 2.6162889 2.72686 2.7711973 2.3508095 -389.37102 0 1534800 -389.37103 -389.37103 0.066837603 0.35594876 -0.076921935 -0.078514013 -389.37103 0 1534900 -389.37103 -389.37103 0.010565741 0.013895282 0.012364915 0.0054370272 -389.37103 0 1535000 -389.37103 -389.37103 -0.0021140164 -0.0031658189 -0.00043287057 -0.0027433597 -389.37103 0 1535100 -389.37103 -389.37103 -9.0987093e-06 -8.519751e-06 -2.1450153e-06 -1.6631362e-05 -389.37103 0 1535200 -389.37103 -389.37103 -5.234e-08 -6.7655252e-08 -4.2577808e-08 -4.6786941e-08 -389.37103 0 1535300 -389.37103 -389.37103 -2.2124468e-09 1.5666286e-09 -5.6191799e-09 -2.584789e-09 -389.37103 0 1535400 -389.37103 -389.37103 -2.5389089e-09 -7.563184e-10 -3.7206173e-09 -3.1397911e-09 -389.37103 0 1535410 -389.37103 -389.37103 -4.0302971e-09 -3.5218427e-09 -4.821742e-09 -3.7473067e-09 -389.37103 0 Loop time of 0.941482 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369744262 -389.371025121 -389.371025121 Force two-norm initial, final = 0.395076 8.61344e-12 Force max component initial, final = 0.360366 5.8104e-12 Final line search alpha, max atom move = 1 5.8104e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80131 | 0.80131 | 0.80131 | 0.0 | 85.11 Neigh | 0.030135 | 0.030135 | 0.030135 | 0.0 | 3.20 Comm | 0.026745 | 0.026745 | 0.026745 | 0.0 | 2.84 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.10 Other | | 0.08218 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1535410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535410 -389.32042 -389.32042 168.66973 126.97319 34.322775 344.71323 -389.32042 0 1535500 -389.322 -389.322 10.322279 0.44105498 24.683589 5.8421933 -389.322 0 1535600 -389.32203 -389.32203 -0.40098274 -0.17126585 -0.4934927 -0.53818968 -389.32203 0 1535700 -389.32203 -389.32203 -0.084251073 0.0055080786 -0.1850738 -0.073187501 -389.32203 0 1535800 -389.32203 -389.32203 0.078279804 0.10768558 0.084563924 0.042589909 -389.32203 0 1535866 -389.32203 -389.32203 0.0014384827 0.011871989 -0.0067693697 -0.00078717118 -389.32203 0 Loop time of 0.501714 on 1 procs for 456 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 = -389.320423891 -389.322032049 -389.322032049 Force two-norm initial, final = 0.455169 1.71493e-05 Force max component initial, final = 0.415331 1.43073e-05 Final line search alpha, max atom move = 1 1.43073e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41602 | 0.41602 | 0.41602 | 0.0 | 82.92 Neigh | 0.02774 | 0.02774 | 0.02774 | 0.0 | 5.53 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 2.97 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.09 Other | | 0.04251 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1535866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535866 -389.27653 -389.27653 178.93342 138.90566 32.366475 365.52813 -389.27653 0 1535900 -389.27796 -389.27796 24.908879 3.5031093 50.813643 20.409886 -389.27796 0 1536000 -389.27824 -389.27824 -0.61554018 -0.11516667 -0.8607327 -0.87072118 -389.27824 0 1536100 -389.27824 -389.27824 -0.74913571 -0.37175024 -0.92988111 -0.94577579 -389.27824 0 1536200 -389.27825 -389.27825 -0.66187296 -0.17881116 -0.81886272 -0.987945 -389.27825 0 1536300 -389.27825 -389.27825 -0.031588256 -0.055092006 0.068429537 -0.1081023 -389.27825 0 1536400 -389.27825 -389.27825 3.7196006e-05 -2.3824724e-05 -5.1226368e-05 0.00018663911 -389.27825 0 1536500 -389.27825 -389.27825 -9.2507816e-06 -9.8940257e-06 -1.0536786e-05 -7.3215334e-06 -389.27825 0 1536600 -389.27825 -389.27825 -6.9941263e-07 -6.7223086e-07 -7.2986161e-07 -6.9614543e-07 -389.27825 0 1536700 -389.27825 -389.27825 2.544619e-09 -3.0381712e-11 5.505182e-09 2.1590566e-09 -389.27825 0 1536753 -389.27825 -389.27825 -7.9519328e-10 -1.2273769e-09 -3.5270124e-10 -8.055017e-10 -389.27825 0 Loop time of 0.995555 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276533411 -389.278246301 -389.278246301 Force two-norm initial, final = 0.482101 5.23534e-12 Force max component initial, final = 0.440541 1.4796e-12 Final line search alpha, max atom move = 1 1.4796e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84258 | 0.84258 | 0.84258 | 0.0 | 84.63 Neigh | 0.034817 | 0.034817 | 0.034817 | 0.0 | 3.50 Comm | 0.029305 | 0.029305 | 0.029305 | 0.0 | 2.94 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.08765 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1536753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536753 -389.24143 -389.24143 174.88461 136.01449 29.746057 358.89327 -389.24143 0 1536800 -389.24283 -389.24283 -4.5935105 -10.810556 -7.7484198 4.7784441 -389.24283 0 1536900 -389.24296 -389.24296 4.7659083 4.9271738 5.4321082 3.9384428 -389.24296 0 1537000 -389.24296 -389.24296 0.24870993 -0.36162648 1.1189998 -0.011243471 -389.24296 0 1537100 -389.24296 -389.24296 0.14554997 0.39068721 0.54219648 -0.49623379 -389.24296 0 1537200 -389.24296 -389.24296 -0.0066132442 -0.0059716179 -0.0064357766 -0.0074323379 -389.24296 0 1537300 -389.24296 -389.24296 9.6374025e-07 -9.2038889e-06 -3.5351468e-07 1.2448624e-05 -389.24296 0 1537316 -389.24296 -389.24296 4.7626703e-07 -5.5513172e-06 -3.2321734e-06 1.0212292e-05 -389.24296 0 Loop time of 0.619436 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241428117 -389.242962939 -389.242962939 Force two-norm initial, final = 0.471261 6.02584e-08 Force max component initial, final = 0.432688 1.51421e-08 Final line search alpha, max atom move = 1 1.51421e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51221 | 0.51221 | 0.51221 | 0.0 | 82.69 Neigh | 0.036321 | 0.036321 | 0.036321 | 0.0 | 5.86 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 2.96 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.05185 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1537316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537316 -389.21677 -389.21677 155.28218 114.99158 26.820574 324.03437 -389.21677 0 1537400 -389.21785 -389.21785 -0.051525057 -5.0709707 6.0929653 -1.1765698 -389.21785 0 1537500 -389.21789 -389.21789 -0.026732271 0.41932962 0.11356314 -0.61308958 -389.21789 0 1537600 -389.21789 -389.21789 0.0024524813 0.0040314406 0.01461281 -0.011286806 -389.21789 0 1537700 -389.21789 -389.21789 -0.012990793 -0.010945262 -0.014405663 -0.013621454 -389.21789 0 1537800 -389.21789 -389.21789 -8.1369842e-05 -2.861877e-05 4.4038616e-05 -0.00025952937 -389.21789 0 1537900 -389.21789 -389.21789 1.5562478e-06 -1.88642e-07 1.7334238e-06 3.1239616e-06 -389.21789 0 1538000 -389.21789 -389.21789 -2.2773367e-09 -2.9452863e-08 5.5013933e-09 1.711946e-08 -389.21789 0 1538100 -389.21789 -389.21789 -1.3303037e-08 -1.6813465e-08 -1.8985255e-08 -4.1103899e-09 -389.21789 0 1538133 -389.21789 -389.21789 -8.768196e-09 -9.4404494e-09 -5.7487268e-09 -1.1115412e-08 -389.21789 0 Loop time of 0.894183 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 = -389.216773435 -389.217886892 -389.217886892 Force two-norm initial, final = 0.420688 1.91601e-11 Force max component initial, final = 0.390791 1.34038e-11 Final line search alpha, max atom move = 1 1.34038e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76141 | 0.76141 | 0.76141 | 0.0 | 85.15 Neigh | 0.028312 | 0.028312 | 0.028312 | 0.0 | 3.17 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 2.86 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.10 Other | | 0.07788 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 56 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 : 1538133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538133 -389.20275 -389.20275 122.78082 77.149269 24.231161 266.96202 -389.20275 0 1538200 -389.20335 -389.20335 -5.2751561 -7.9494782 -1.7339071 -6.142083 -389.20335 0 1538300 -389.20337 -389.20337 -0.64458045 -0.58667446 -1.0454764 -0.30159049 -389.20337 0 1538400 -389.20337 -389.20337 -0.12531599 -0.4701507 -0.6414141 0.73561685 -389.20337 0 1538500 -389.20337 -389.20337 -1.0460202 -1.1696534 -0.87140824 -1.0969989 -389.20337 0 1538600 -389.20337 -389.20337 -0.00037268156 0.0088711712 -0.0015532746 -0.0084359413 -389.20337 0 1538700 -389.20337 -389.20337 0.00058679741 0.00019399821 0.00062040156 0.00094599246 -389.20337 0 1538800 -389.20337 -389.20337 -3.4027263e-06 -2.340662e-06 -8.7108451e-06 8.4332827e-07 -389.20337 0 1538900 -389.20337 -389.20337 1.430898e-08 -3.8770238e-07 4.5317397e-08 3.8531193e-07 -389.20337 0 1538939 -389.20337 -389.20337 -5.4698197e-08 -7.8084009e-08 -4.6536828e-08 -3.9473755e-08 -389.20337 0 Loop time of 0.890748 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202749228 -389.20336872 -389.20336872 Force two-norm initial, final = 0.338953 1.21387e-10 Force max component initial, final = 0.322057 9.42167e-11 Final line search alpha, max atom move = 1 9.42167e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74873 | 0.74873 | 0.74873 | 0.0 | 84.06 Neigh | 0.038773 | 0.038773 | 0.038773 | 0.0 | 4.35 Comm | 0.025698 | 0.025698 | 0.025698 | 0.0 | 2.88 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.07656 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1538939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538939 -389.19877 -389.19877 83.254346 29.580077 23.397154 196.78581 -389.19877 0 1539000 -389.199 -389.199 1.8579868 7.8011393 5.502145 -7.7293238 -389.199 0 1539100 -389.19901 -389.19901 -0.6306022 -0.17229751 -0.80633387 -0.91317521 -389.19901 0 1539200 -389.19901 -389.19901 -0.0024807302 -0.017591455 -0.3485897 0.35873896 -389.19901 0 1539300 -389.19901 -389.19901 0.00045121266 -0.0011116514 0.0026273521 -0.00016206269 -389.19901 0 1539400 -389.19901 -389.19901 1.1924853e-07 6.5446771e-06 -7.0522086e-06 8.6527712e-07 -389.19901 0 1539452 -389.19901 -389.19901 -2.8232917e-09 -1.9872956e-09 1.4111023e-09 -7.8936817e-09 -389.19901 0 Loop time of 0.555339 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 = -389.198767942 -389.199012457 -389.199012457 Force two-norm initial, final = 0.242779 2.50062e-11 Force max component initial, final = 0.237453 9.52408e-12 Final line search alpha, max atom move = 1 9.52408e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46631 | 0.46631 | 0.46631 | 0.0 | 83.97 Neigh | 0.025739 | 0.025739 | 0.025739 | 0.0 | 4.63 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 2.86 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.04676 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1539452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539452 -389.20409 -389.20409 41.545248 -20.268077 24.447307 120.45651 -389.20409 0 1539500 -389.20418 -389.20418 -6.5499243 -5.317199 -8.6044572 -5.7281168 -389.20418 0 1539600 -389.20418 -389.20418 -0.64961331 -0.69282201 -0.65457852 -0.60143939 -389.20418 0 1539700 -389.20418 -389.20418 -0.014156746 -0.010634655 -0.012267637 -0.019567946 -389.20418 0 1539800 -389.20418 -389.20418 0.013433329 0.0099535095 0.010202752 0.020143725 -389.20418 0 1539900 -389.20418 -389.20418 -4.1405265e-05 -3.7483281e-05 -4.8307405e-05 -3.842511e-05 -389.20418 0 1540000 -389.20418 -389.20418 9.8222333e-10 8.564162e-08 3.8255961e-08 -1.2095091e-07 -389.20418 0 1540051 -389.20418 -389.20418 -1.6693189e-09 -1.128815e-09 -2.384843e-09 -1.4942986e-09 -389.20418 0 Loop time of 0.662794 on 1 procs for 599 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.204089595 -389.204184019 -389.204184019 Force two-norm initial, final = 0.152783 6.46947e-12 Force max component initial, final = 0.145372 2.87832e-12 Final line search alpha, max atom move = 1 2.87832e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57232 | 0.57232 | 0.57232 | 0.0 | 86.35 Neigh | 0.013258 | 0.013258 | 0.013258 | 0.0 | 2.00 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 2.76 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.11 Other | | 0.05808 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1540051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540051 -389.21798 -389.21798 2.1673525 -65.123648 27.020739 44.604966 -389.21798 0 1540100 -389.21815 -389.21815 0.020893687 -0.57806392 0.32289994 0.31784504 -389.21815 0 1540141 -389.21815 -389.21815 -0.020450778 -0.01971485 -0.0072590006 -0.034378484 -389.21815 0 Loop time of 0.0991659 on 1 procs for 90 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 = -389.217978388 -389.218147554 -389.218147554 Force two-norm initial, final = 0.110859 6.99884e-05 Force max component initial, final = 0.0785986 4.1489e-05 Final line search alpha, max atom move = 1 4.1489e-05 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083334 | 0.083334 | 0.083334 | 0.0 | 84.03 Neigh | 0.0044308 | 0.0044308 | 0.0044308 | 0.0 | 4.47 Comm | 0.0028684 | 0.0028684 | 0.0028684 | 0.0 | 2.89 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.09 Other | | 0.008425 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1540141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540141 -389.23954 -389.23954 -32.194259 -100.6992 29.604335 -25.48791 -389.23954 0 1540200 -389.23991 -389.23991 -1.6869632 -15.986988 12.039068 -1.1129689 -389.23991 0 1540300 -389.23992 -389.23992 0.27509422 0.31620566 -0.82703069 1.3361077 -389.23992 0 1540400 -389.23992 -389.23992 -0.12161706 -0.91985387 0.7452724 -0.1902697 -389.23992 0 1540500 -389.23992 -389.23992 0.74544945 0.67963021 0.83349361 0.72322454 -389.23992 0 1540600 -389.23992 -389.23992 -0.019365977 -0.038912315 -0.016347722 -0.0028378933 -389.23992 0 1540700 -389.23992 -389.23992 -0.11352294 -0.15749039 -0.095104777 -0.087973647 -389.23992 0 1540800 -389.23992 -389.23992 -0.0025155745 -0.0036175115 -0.0018029808 -0.0021262312 -389.23992 0 1540900 -389.23992 -389.23992 -0.00033420869 -0.00080462454 5.7010731e-05 -0.00025501226 -389.23992 0 1541000 -389.23992 -389.23992 -2.2204171e-07 -3.1905922e-07 4.7121715e-07 -8.1828307e-07 -389.23992 0 1541060 -389.23992 -389.23992 5.4559882e-09 3.6115845e-08 -6.7286017e-09 -1.3019279e-08 -389.23992 0 Loop time of 0.986483 on 1 procs for 919 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239535448 -389.239916991 -389.239916991 Force two-norm initial, final = 0.145189 4.78345e-11 Force max component initial, final = 0.121533 4.3591e-11 Final line search alpha, max atom move = 1 4.3591e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86765 | 0.86765 | 0.86765 | 0.0 | 87.95 Neigh | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.17 Comm | 0.026805 | 0.026805 | 0.026805 | 0.0 | 2.72 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.10 Other | | 0.08915 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1541060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541060 -389.26737 -389.26737 -59.628952 -124.41185 31.056534 -85.531541 -389.26737 0 1541100 -389.26794 -389.26794 6.8687227 24.467892 -2.8627988 -0.99892572 -389.26794 0 1541200 -389.26798 -389.26798 -0.17436573 -0.69855593 0.24211019 -0.066651456 -389.26798 0 1541300 -389.26798 -389.26798 0.0042059322 0.0036972635 0.0025607233 0.0063598099 -389.26798 0 1541400 -389.26798 -389.26798 -1.8718966e-06 3.6838203e-05 -3.3551371e-05 -8.9025217e-06 -389.26798 0 1541500 -389.26798 -389.26798 -4.0283307e-09 -1.6999953e-08 -2.1178539e-09 7.0328148e-09 -389.26798 0 1541526 -389.26798 -389.26798 -3.8985033e-09 6.6071113e-09 -3.2251679e-09 -1.5077453e-08 -389.26798 0 Loop time of 0.539149 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267366494 -389.267975765 -389.267975765 Force two-norm initial, final = 0.200936 2.31717e-11 Force max component initial, final = 0.150138 1.81946e-11 Final line search alpha, max atom move = 1 1.81946e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4559 | 0.4559 | 0.4559 | 0.0 | 84.56 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 3.81 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 2.84 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04677 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1541526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541526 -389.29926 -389.29926 -77.894489 -133.96972 31.02611 -130.73986 -389.29926 0 1541600 -389.3 -389.3 2.7538074 1.3486265 3.4763047 3.4364909 -389.3 0 1541700 -389.30001 -389.30001 1.2134733 2.4428409 -0.17295381 1.3705329 -389.30001 0 1541800 -389.30001 -389.30001 0.3987228 0.15984693 0.075487327 0.96083415 -389.30001 0 1541900 -389.30001 -389.30001 -0.072258906 -0.073084148 -0.068724939 -0.074967632 -389.30001 0 1542000 -389.30001 -389.30001 -0.0045116449 -0.0045611274 -0.0070817877 -0.0018920196 -389.30001 0 1542036 -389.30001 -389.30001 0.0014442589 -0.00096127235 -0.0012125827 0.0065066317 -389.30001 0 Loop time of 0.565421 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299262937 -389.300005989 -389.300005989 Force two-norm initial, final = 0.242803 8.14439e-06 Force max component initial, final = 0.16165 7.85093e-06 Final line search alpha, max atom move = 1 7.85093e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48284 | 0.48284 | 0.48284 | 0.0 | 85.40 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 3.03 Comm | 0.015886 | 0.015886 | 0.015886 | 0.0 | 2.81 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.10 Other | | 0.04894 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542036 -389.3321 -389.3321 -84.623254 -127.65845 29.95447 -156.16579 -389.3321 0 1542100 -389.33281 -389.33281 -3.6347175 -15.796069 7.2898266 -2.3979103 -389.33281 0 1542200 -389.33282 -389.33282 0.10335136 -0.1207308 0.17828192 0.25250297 -389.33282 0 1542300 -389.33282 -389.33282 0.15652869 -0.19143477 0.17693648 0.48408436 -389.33282 0 1542400 -389.33282 -389.33282 0.0019809607 -0.005925805 0.012470231 -0.00060154362 -389.33282 0 1542500 -389.33282 -389.33282 6.9191055e-05 0.00031029948 -0.001146547 0.0010438207 -389.33282 0 1542600 -389.33282 -389.33282 3.5131944e-06 1.4472583e-05 -2.7965814e-06 -1.1364189e-06 -389.33282 0 1542700 -389.33282 -389.33282 2.0251218e-08 1.0970436e-08 -1.6277472e-07 2.1255793e-07 -389.33282 0 1542741 -389.33282 -389.33282 2.0738183e-08 3.7382965e-09 4.3161146e-08 1.5315106e-08 -389.33282 0 Loop time of 0.730594 on 1 procs for 705 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 = -389.332095423 -389.332816997 -389.332816997 Force two-norm initial, final = 0.257907 5.88499e-11 Force max component initial, final = 0.188402 5.20543e-11 Final line search alpha, max atom move = 1 5.20543e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63879 | 0.63879 | 0.63879 | 0.0 | 87.43 Neigh | 0.0081217 | 0.0081217 | 0.0081217 | 0.0 | 1.11 Comm | 0.019858 | 0.019858 | 0.019858 | 0.0 | 2.72 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.06295 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 17 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542741 -389.36194 -389.36194 -80.218926 -108.37309 28.745451 -161.02914 -389.36194 0 1542800 -389.36248 -389.36248 -3.4592186 -14.10263 6.0965305 -2.3715564 -389.36248 0 1542900 -389.3625 -389.3625 -8.7029366e-06 0.026878681 0.0031629211 -0.030067711 -389.3625 0 1543000 -389.3625 -389.3625 0.11790944 0.09862081 0.12959572 0.1255118 -389.3625 0 1543100 -389.3625 -389.3625 0.0034647112 -0.13720849 0.015154827 0.1324478 -389.3625 0 1543200 -389.3625 -389.3625 1.1119608e-05 3.1230007e-05 0.00020823639 -0.00020610757 -389.3625 0 1543300 -389.3625 -389.3625 1.2087742e-08 -2.5206555e-07 1.716193e-07 1.1670947e-07 -389.3625 0 1543400 -389.3625 -389.3625 -2.4004841e-09 8.3177213e-10 -3.6161533e-09 -4.4170711e-09 -389.3625 0 1543433 -389.3625 -389.3625 1.6022557e-08 1.761085e-09 1.8653801e-08 2.7652785e-08 -389.3625 0 Loop time of 0.748554 on 1 procs for 692 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 = -389.361942359 -389.3625016 -389.3625016 Force two-norm initial, final = 0.245634 4.15248e-11 Force max component initial, final = 0.194237 3.33565e-11 Final line search alpha, max atom move = 1 3.33565e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64965 | 0.64965 | 0.64965 | 0.0 | 86.79 Neigh | 0.011216 | 0.011216 | 0.011216 | 0.0 | 1.50 Comm | 0.020628 | 0.020628 | 0.020628 | 0.0 | 2.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 0.17 Other | | 0.06564 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1543433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543433 -389.38447 -389.38447 -65.761715 -81.09518 29.070368 -145.26033 -389.38447 0 1543500 -389.38478 -389.38478 5.5052667 11.203318 0.088861319 5.223621 -389.38478 0 1543600 -389.38479 -389.38479 1.2312427 1.4115211 1.7121277 0.57007939 -389.38479 0 1543700 -389.38479 -389.38479 1.7382166 0.41333574 3.0957628 1.7055513 -389.38479 0 1543800 -389.38479 -389.38479 1.2106431 2.5105715 0.40789583 0.71346213 -389.38479 0 1543900 -389.38479 -389.38479 0.060248775 0.057916187 0.063572145 0.059257992 -389.38479 0 1544000 -389.38479 -389.38479 0.0033391843 0.014588131 -0.0053666788 0.00079610031 -389.38479 0 1544100 -389.38479 -389.38479 0.00039529692 0.0019020067 0.00020708268 -0.00092319861 -389.38479 0 1544200 -389.38479 -389.38479 3.2716769e-08 1.5015899e-07 -8.1409166e-07 7.6208299e-07 -389.38479 0 1544300 -389.38479 -389.38479 1.6140038e-07 2.2665244e-07 1.4047514e-07 1.1707357e-07 -389.38479 0 1544388 -389.38479 -389.38479 6.6571471e-09 -2.0411231e-10 2.3117417e-09 1.7863812e-08 -389.38479 0 Loop time of 1.0087 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38446839 -389.384791014 -389.384791014 Force two-norm initial, final = 0.208879 2.23823e-11 Force max component initial, final = 0.17519 2.15455e-11 Final line search alpha, max atom move = 1 2.15455e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87971 | 0.87971 | 0.87971 | 0.0 | 87.21 Neigh | 0.012659 | 0.012659 | 0.012659 | 0.0 | 1.25 Comm | 0.027312 | 0.027312 | 0.027312 | 0.0 | 2.71 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.10 Other | | 0.08783 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1544388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544388 -389.39544 -389.39544 -42.50605 -51.488563 33.865568 -109.89515 -389.39544 0 1544400 -389.39551 -389.39551 -16.741273 -34.739425 -20.878029 5.3936363 -389.39551 0 1544500 -389.39555 -389.39555 1.8836097 2.4374355 3.3094031 -0.09600945 -389.39555 0 1544600 -389.39555 -389.39555 0.56664413 0.76617339 0.046194476 0.88756454 -389.39555 0 1544700 -389.39555 -389.39555 1.0465372 0.86455555 0.14113636 2.1339196 -389.39555 0 1544800 -389.39555 -389.39555 0.023800558 0.036807032 0.021952945 0.012641697 -389.39555 0 1544900 -389.39555 -389.39555 0.00038819085 0.0050848794 -0.0026019307 -0.0013183761 -389.39555 0 1545000 -389.39555 -389.39555 0.0009459386 0.0011801813 0.00074488869 0.00091274579 -389.39555 0 1545100 -389.39555 -389.39555 8.2778243e-07 -1.9022771e-05 -3.3839852e-05 5.5345971e-05 -389.39555 0 1545165 -389.39555 -389.39555 -3.5178308e-07 -7.5637095e-08 -1.9054141e-07 -7.8917073e-07 -389.39555 0 Loop time of 0.832291 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395439384 -389.395548588 -389.395548588 Force two-norm initial, final = 0.153371 9.90629e-10 Force max component initial, final = 0.132522 9.51713e-10 Final line search alpha, max atom move = 1 9.51713e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72131 | 0.72131 | 0.72131 | 0.0 | 86.67 Neigh | 0.014059 | 0.014059 | 0.014059 | 0.0 | 1.69 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 2.76 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.10 Other | | 0.07298 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1545165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545165 -389.39132 -389.39132 -13.551057 -26.867884 43.700625 -57.485913 -389.39132 0 1545200 -389.39135 -389.39135 0.10669927 -0.18186617 -0.026540047 0.52850402 -389.39135 0 1545300 -389.39135 -389.39135 0.02996639 -0.066298607 -0.0020401993 0.15823798 -389.39135 0 1545400 -389.39135 -389.39135 -0.0005883811 -0.0016829864 -0.0049305952 0.0048484383 -389.39135 0 1545500 -389.39135 -389.39135 -0.0013198383 -0.0015592877 -0.00066425771 -0.0017359694 -389.39135 0 1545593 -389.39135 -389.39135 2.301415e-08 -4.3875521e-07 -3.0184575e-07 8.0964341e-07 -389.39135 0 Loop time of 0.485089 on 1 procs for 428 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391320173 -389.391349819 -389.391349819 Force two-norm initial, final = 0.0942842 1.38876e-09 Force max component initial, final = 0.0693168 9.76324e-10 Final line search alpha, max atom move = 1 9.76324e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42329 | 0.42329 | 0.42329 | 0.0 | 87.26 Neigh | 0.0045552 | 0.0045552 | 0.0045552 | 0.0 | 0.94 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 2.71 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.09 Other | | 0.04355 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545593 -389.36993 -389.36993 20.428357 -7.4196093 57.998094 10.706585 -389.36993 0 1545600 -389.3701 -389.3701 -1.3862098 2.9009881 -3.1737862 -3.8858314 -389.3701 0 1545700 -389.37012 -389.37012 0.059084217 0.10409488 0.054580456 0.018577316 -389.37012 0 1545800 -389.37012 -389.37012 0.036943121 0.0099263765 0.057538483 0.043364505 -389.37012 0 1545900 -389.37012 -389.37012 0.0058369083 0.0071300463 0.0020329542 0.0083477243 -389.37012 0 1546000 -389.37012 -389.37012 0.00059998305 0.00062157922 0.00060495941 0.00057341054 -389.37012 0 1546100 -389.37012 -389.37012 2.4021068e-06 9.0476713e-06 2.6790297e-06 -4.5203806e-06 -389.37012 0 1546173 -389.37012 -389.37012 -1.0054533e-09 2.6467468e-08 -1.1791206e-08 -1.7692621e-08 -389.37012 0 Loop time of 0.599826 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369929909 -389.370122416 -389.370122416 Force two-norm initial, final = 0.0873593 4.25671e-11 Force max component initial, final = 0.0699329 3.19171e-11 Final line search alpha, max atom move = 1 3.19171e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5269 | 0.5269 | 0.5269 | 0.0 | 87.84 Neigh | 0.0031352 | 0.0031352 | 0.0031352 | 0.0 | 0.52 Comm | 0.016343 | 0.016343 | 0.016343 | 0.0 | 2.72 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.10 Other | | 0.05273 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1546173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546173 -389.331 -389.331 61.85287 14.30688 75.35509 95.896639 -389.331 0 1546200 -389.33168 -389.33168 -13.592239 -13.638712 -23.798036 -3.3399704 -389.33168 0 1546300 -389.33171 -389.33171 1.78408 0.44197607 2.0662709 2.8439929 -389.33171 0 1546400 -389.33171 -389.33171 0.49441282 -0.46426108 0.93209671 1.0154028 -389.33171 0 1546500 -389.33171 -389.33171 0.29025187 0.37802954 -0.14327363 0.63599971 -389.33171 0 1546600 -389.33171 -389.33171 -0.15020516 0.33791808 -0.46065664 -0.32787692 -389.33171 0 1546700 -389.33171 -389.33171 -0.087222438 -0.15143998 -0.040382111 -0.069845225 -389.33171 0 1546800 -389.33171 -389.33171 -0.023634142 -0.018676109 -0.026909772 -0.025316545 -389.33171 0 1546900 -389.33171 -389.33171 -0.0001462741 -0.00042162196 -0.00029168096 0.00027448062 -389.33171 0 1547000 -389.33171 -389.33171 -2.3183509e-08 3.3641825e-07 1.283183e-07 -5.3428707e-07 -389.33171 0 1547100 -389.33171 -389.33171 1.3130707e-09 -2.2135417e-10 8.3845218e-10 3.322114e-09 -389.33171 0 1547110 -389.33171 -389.33171 6.4500161e-09 6.3101874e-09 7.3161953e-09 5.7236656e-09 -389.33171 0 Loop time of 1.02651 on 1 procs for 937 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330995997 -389.331711714 -389.331711714 Force two-norm initial, final = 0.172214 1.48844e-11 Force max component initial, final = 0.115635 8.82234e-12 Final line search alpha, max atom move = 1 8.82234e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89512 | 0.89512 | 0.89512 | 0.0 | 87.20 Neigh | 0.012544 | 0.012544 | 0.012544 | 0.0 | 1.22 Comm | 0.027828 | 0.027828 | 0.027828 | 0.0 | 2.71 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.10 Other | | 0.0898 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1547110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547110 -389.27653 -389.27653 112.70403 49.438629 93.726518 194.94693 -389.27653 0 1547200 -389.27824 -389.27824 -0.51620278 -0.41915393 -1.6549514 0.52549701 -389.27824 0 1547300 -389.27825 -389.27825 1.3778041 1.1474419 1.910074 1.0758962 -389.27825 0 1547400 -389.27825 -389.27825 0.36283207 0.42722872 0.55929478 0.10197271 -389.27825 0 1547500 -389.27825 -389.27825 -0.027883376 -0.19032139 -0.17654726 0.28321852 -389.27825 0 1547600 -389.27825 -389.27825 0.07731716 0.13365108 0.1044506 -0.0061502064 -389.27825 0 1547700 -389.27825 -389.27825 -0.093977552 -0.10128147 0.015357839 -0.19600902 -389.27825 0 1547800 -389.27825 -389.27825 -0.0014510562 -0.011435461 -0.0043496264 0.011431919 -389.27825 0 1547900 -389.27825 -389.27825 1.0763013e-05 3.1081909e-05 -2.360984e-05 2.4816969e-05 -389.27825 0 1548000 -389.27825 -389.27825 5.4926504e-07 -4.7741371e-07 2.3781749e-06 -2.5296608e-07 -389.27825 0 1548080 -389.27825 -389.27825 -8.7973538e-10 -7.9406727e-10 -2.8020892e-11 -1.817118e-09 -389.27825 0 Loop time of 1.07796 on 1 procs for 970 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276527697 -389.27824747 -389.27824747 Force two-norm initial, final = 0.296124 8.50135e-12 Force max component initial, final = 0.235104 2.19141e-12 Final line search alpha, max atom move = 1 2.19141e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91886 | 0.91886 | 0.91886 | 0.0 | 85.24 Neigh | 0.034657 | 0.034657 | 0.034657 | 0.0 | 3.22 Comm | 0.030693 | 0.030693 | 0.030693 | 0.0 | 2.85 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.09 Other | | 0.09256 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 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 : 1548080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548080 -389.21121 -389.21121 169.45117 97.685095 110.4329 300.23552 -389.21121 0 1548100 -389.21406 -389.21406 -70.61177 -148.45759 -53.746341 -9.6313732 -389.21406 0 1548200 -389.21445 -389.21445 0.099599277 -1.0002964 0.26081158 1.0382826 -389.21445 0 1548300 -389.21447 -389.21447 0.14702588 0.23301561 0.20052431 0.0075377222 -389.21447 0 1548400 -389.21448 -389.21448 -0.20592614 -0.82921074 0.23334089 -0.021908582 -389.21448 0 1548500 -389.21448 -389.21448 -0.063432922 -0.22616921 0.089643439 -0.053772999 -389.21448 0 1548570 -389.21448 -389.21448 -0.004359845 -0.0032232581 -0.0072532918 -0.0026029851 -389.21448 0 Loop time of 0.598515 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211214607 -389.214475128 -389.214475128 Force two-norm initial, final = 0.4353 1.67029e-05 Force max component initial, final = 0.362169 8.75192e-06 Final line search alpha, max atom move = 1 8.75192e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48318 | 0.48318 | 0.48318 | 0.0 | 80.73 Neigh | 0.04651 | 0.04651 | 0.04651 | 0.0 | 7.77 Comm | 0.018199 | 0.018199 | 0.018199 | 0.0 | 3.04 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.04995 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1548570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548570 -389.14228 -389.14228 226.4766 154.93577 122.43498 402.05906 -389.14228 0 1548600 -389.14709 -389.14709 73.972446 97.615973 65.110562 59.190803 -389.14709 0 1548700 -389.14752 -389.14752 -23.877771 -11.273646 -35.475173 -24.884494 -389.14752 0 1548800 -389.14753 -389.14753 1.8361012 1.6609349 0.71043167 3.136937 -389.14753 0 1548900 -389.14753 -389.14753 0.59324067 0.7026847 0.13180647 0.94523083 -389.14753 0 1549000 -389.14753 -389.14753 0.093750578 0.079331238 0.031092412 0.17082808 -389.14753 0 1549100 -389.14753 -389.14753 -0.020040678 -0.0055059564 -0.065080739 0.010464662 -389.14753 0 1549200 -389.14753 -389.14753 -0.0094676709 -0.070475388 0.11822521 -0.076152835 -389.14753 0 1549300 -389.14753 -389.14753 -0.50093449 -0.46347067 -0.51487318 -0.52445963 -389.14753 0 1549400 -389.14753 -389.14753 0.00012601136 -7.3442302e-05 3.2885433e-05 0.00041859095 -389.14753 0 1549500 -389.14753 -389.14753 5.6171369e-07 1.6261169e-05 4.3977072e-07 -1.5015799e-05 -389.14753 0 1549600 -389.14753 -389.14753 -5.6084107e-07 -5.1717656e-07 -5.4394379e-07 -6.2140287e-07 -389.14753 0 1549700 -389.14753 -389.14753 3.5436272e-09 3.7787499e-09 2.481933e-09 4.3701989e-09 -389.14753 0 1549710 -389.14753 -389.14753 1.2541612e-08 2.0584758e-08 6.0335075e-09 1.1006569e-08 -389.14753 0 Loop time of 1.24856 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142283274 -389.147529355 -389.147529355 Force two-norm initial, final = 0.574171 3.00015e-11 Force max component initial, final = 0.48518 2.48563e-11 Final line search alpha, max atom move = 1 2.48563e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0735 | 1.0735 | 1.0735 | 0.0 | 85.98 Neigh | 0.030765 | 0.030765 | 0.030765 | 0.0 | 2.46 Comm | 0.034773 | 0.034773 | 0.034773 | 0.0 | 2.79 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.02 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.10 Other | | 0.108 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1549710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549710 -389.07856 -389.07856 277.19535 215.8335 126.91898 488.83358 -389.07856 0 1549800 -389.0858 -389.0858 15.228806 12.497104 53.244801 -20.055486 -389.0858 0 1549900 -389.08588 -389.08588 0.98207119 1.5360787 1.4072469 0.0028879865 -389.08588 0 1550000 -389.08588 -389.08588 0.62839488 0.15195174 1.0562489 0.676984 -389.08588 0 1550100 -389.08589 -389.08589 -0.019058863 0.009615393 -0.032393631 -0.034398351 -389.08589 0 1550200 -389.08589 -389.08589 -0.061444435 -0.062337979 -0.058779054 -0.063216272 -389.08589 0 1550247 -389.08589 -389.08589 0.022903532 0.014245046 0.024358071 0.030107479 -389.08589 0 Loop time of 0.630895 on 1 procs for 537 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07855633 -389.085885225 -389.085885225 Force two-norm initial, final = 0.696583 5.42699e-05 Force max component initial, final = 0.590211 3.63503e-05 Final line search alpha, max atom move = 1 3.63503e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50483 | 0.50483 | 0.50483 | 0.0 | 80.02 Neigh | 0.055331 | 0.055331 | 0.055331 | 0.0 | 8.77 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 3.06 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.05072 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 109 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 : 1550247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550247 -389.02854 -389.02854 313.77557 272.13048 122.00779 547.18845 -389.02854 0 1550300 -389.03682 -389.03682 -16.852482 -12.580525 -11.371373 -26.605546 -389.03682 0 1550400 -389.03735 -389.03735 -0.15306226 -0.49761137 0.033665753 0.0047588486 -389.03735 0 1550500 -389.03735 -389.03735 -1.5484914 -1.310254 -2.6839715 -0.65124863 -389.03735 0 1550600 -389.03735 -389.03735 1.239074 0.1097234 1.2060352 2.4014634 -389.03735 0 1550700 -389.03735 -389.03735 -0.4481471 -0.61401488 -0.21014094 -0.52028547 -389.03735 0 1550800 -389.03735 -389.03735 0.0010559748 -0.011766467 -0.014268171 0.029202562 -389.03735 0 1550900 -389.03735 -389.03735 -8.0012014e-05 -9.524803e-05 -7.1346596e-05 -7.3441415e-05 -389.03735 0 1551000 -389.03735 -389.03735 1.3080551e-08 5.3708163e-07 -5.791887e-07 8.1348721e-08 -389.03735 0 1551100 -389.03735 -389.03735 4.0729785e-08 1.8697554e-08 3.7050871e-08 6.6440929e-08 -389.03735 0 1551120 -389.03735 -389.03735 1.8382498e-09 7.132378e-10 1.7118915e-09 3.08962e-09 -389.03735 0 Loop time of 0.956694 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028535487 -389.037349941 -389.037349941 Force two-norm initial, final = 0.783979 7.65437e-12 Force max component initial, final = 0.661128 3.73287e-12 Final line search alpha, max atom move = 1 3.73287e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80389 | 0.80389 | 0.80389 | 0.0 | 84.03 Neigh | 0.043434 | 0.043434 | 0.043434 | 0.0 | 4.54 Comm | 0.027598 | 0.027598 | 0.027598 | 0.0 | 2.88 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.10 Other | | 0.08065 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 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 : 1551120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551120 -388.99758 -388.99758 328.631 313.53972 107.91598 564.43729 -388.99758 0 1551200 -389.00618 -389.00618 -3.9920411 -0.78048873 -16.641284 5.4456496 -389.00618 0 1551300 -389.00648 -389.00648 4.9547455 5.7015306 9.6960958 -0.5333901 -389.00648 0 1551400 -389.00648 -389.00648 0.95912693 0.28753415 1.5538749 1.0359718 -389.00648 0 1551500 -389.00648 -389.00648 -0.1696975 -0.12898649 -0.27729862 -0.10280739 -389.00648 0 1551600 -389.00648 -389.00648 -0.46073671 -0.17022258 -0.38574005 -0.82624749 -389.00648 0 1551700 -389.00648 -389.00648 -0.22141051 -0.28514382 -0.14815652 -0.2309312 -389.00648 0 1551800 -389.00648 -389.00648 -0.20217626 -0.057383971 -0.27906788 -0.27007693 -389.00648 0 1551900 -389.00648 -389.00648 -0.017664486 -0.021069148 -0.031418104 -0.0005062067 -389.00648 0 1552000 -389.00648 -389.00648 -0.0020393587 -0.012658382 -0.0027930899 0.0093333954 -389.00648 0 1552100 -389.00648 -389.00648 -6.6832016e-05 -0.00014542106 -8.4182665e-05 2.9107679e-05 -389.00648 0 1552200 -389.00648 -389.00648 -2.4814024e-05 -2.5122059e-05 -2.47718e-05 -2.4548214e-05 -389.00648 0 1552300 -389.00648 -389.00648 7.8880476e-08 7.9671079e-08 8.1233086e-08 7.5737264e-08 -389.00648 0 1552311 -389.00648 -389.00648 -7.3601989e-09 3.753995e-08 -4.1581405e-08 -1.8039142e-08 -389.00648 0 Loop time of 1.34657 on 1 procs for 1191 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997582208 -389.006481692 -389.006481692 Force two-norm initial, final = 0.818214 7.50961e-11 Force max component initial, final = 0.682528 5.03322e-11 Final line search alpha, max atom move = 1 5.03322e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.134 | 1.134 | 1.134 | 0.0 | 84.22 Neigh | 0.056203 | 0.056203 | 0.056203 | 0.0 | 4.17 Comm | 0.038524 | 0.038524 | 0.038524 | 0.0 | 2.86 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.10 Other | | 0.1162 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1552311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552311 -388.98558 -388.98558 316.55086 328.31758 87.112897 534.22211 -388.98558 0 1552400 -388.99284 -388.99284 -20.025293 -33.682149 -22.976201 -3.4175301 -388.99284 0 1552500 -388.99292 -388.99292 3.155094 4.7245782 3.1015655 1.6391383 -388.99292 0 1552600 -388.99293 -388.99293 1.8591393 2.7527651 3.2033047 -0.37865191 -388.99293 0 1552700 -388.99294 -388.99294 3.4808581 3.9734696 3.7178728 2.751232 -388.99294 0 1552800 -388.99294 -388.99294 0.45299964 0.82722092 0.56113004 -0.029352039 -388.99294 0 1552900 -388.99294 -388.99294 0.093222477 0.17749557 0.20942651 -0.10725465 -388.99294 0 1553000 -388.99294 -388.99294 0.12321885 0.083336683 0.18785654 0.098463326 -388.99294 0 1553069 -388.99294 -388.99294 0.00042379297 -0.00033589044 -0.00078099662 0.002388266 -388.99294 0 Loop time of 0.878376 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98557987 -388.992944075 -388.992944075 Force two-norm initial, final = 0.787238 5.32148e-06 Force max component initial, final = 0.646548 2.89039e-06 Final line search alpha, max atom move = 1 2.89039e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71503 | 0.71503 | 0.71503 | 0.0 | 81.40 Neigh | 0.061944 | 0.061944 | 0.061944 | 0.0 | 7.05 Comm | 0.026824 | 0.026824 | 0.026824 | 0.0 | 3.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.07359 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 123 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 : 1553069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553069 -388.98737 -388.98737 278.62325 310.83931 63.373974 461.65647 -388.98737 0 1553100 -388.99173 -388.99173 1.5247916 93.314318 -92.725599 3.9856564 -388.99173 0 1553200 -388.99225 -388.99225 -8.0513232 -12.232979 -3.8907475 -8.0302436 -388.99225 0 1553300 -388.99229 -388.99229 -8.7435597 -7.3927816 -3.9005106 -14.937387 -388.99229 0 1553400 -388.99231 -388.99231 -5.0397431 -2.5509074 -8.9977182 -3.5706038 -388.99231 0 1553500 -388.99234 -388.99234 0.26940013 0.34675066 0.86565532 -0.4042056 -388.99234 0 1553600 -388.99234 -388.99234 -0.035219384 0.0078429742 -0.069068515 -0.044432612 -388.99234 0 1553700 -388.99234 -388.99234 -0.001860206 -0.0040011533 0.0026572012 -0.0042366658 -388.99234 0 1553800 -388.99234 -388.99234 -0.00020508352 -0.00020544377 -0.0002053071 -0.0002044997 -388.99234 0 1553900 -388.99234 -388.99234 5.2888644e-07 5.6642034e-07 5.0053285e-07 5.1970613e-07 -388.99234 0 1554000 -388.99234 -388.99234 -2.2091664e-08 -3.7166412e-08 -8.9097928e-10 -2.8217602e-08 -388.99234 0 1554053 -388.99234 -388.99234 -2.1545719e-09 -1.1789749e-09 -2.2740508e-09 -3.01069e-09 -388.99234 0 Loop time of 1.15055 on 1 procs for 984 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987367738 -388.992340383 -388.992340383 Force two-norm initial, final = 0.693904 4.92253e-12 Force max component initial, final = 0.559168 3.6466e-12 Final line search alpha, max atom move = 1 3.6466e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93691 | 0.93691 | 0.93691 | 0.0 | 81.43 Neigh | 0.081544 | 0.081544 | 0.081544 | 0.0 | 7.09 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 3.02 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.09 Other | | 0.0961 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 158 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 : 1554053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554053 -388.99599 -388.99599 221.33315 264.21874 39.874753 359.90595 -388.99599 0 1554100 -388.99847 -388.99847 1.0602556 -29.782649 9.1155113 23.847905 -388.99847 0 1554200 -388.99872 -388.99872 -0.45562755 -1.4313618 0.24376131 -0.17928213 -388.99872 0 1554300 -388.99872 -388.99872 1.0960304 -0.72731798 3.2422125 0.7731967 -388.99872 0 1554400 -388.99872 -388.99872 -0.27284516 -0.52734453 0.73181371 -1.0230047 -388.99872 0 1554500 -388.99872 -388.99872 0.001624818 0.017686326 -0.037871231 0.025059359 -388.99872 0 1554600 -388.99872 -388.99872 -4.7226484e-05 -5.294256e-05 -0.00019779411 0.00010905722 -388.99872 0 1554700 -388.99872 -388.99872 -4.0837583e-06 -8.5326363e-06 1.5780515e-05 -1.9499154e-05 -388.99872 0 1554733 -388.99872 -388.99872 2.0557342e-07 -6.3239833e-07 3.5928336e-06 -2.343715e-06 -388.99872 0 Loop time of 0.76745 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995989808 -388.998724373 -388.998724373 Force two-norm initial, final = 0.553793 5.50475e-09 Force max component initial, final = 0.436208 4.35741e-09 Final line search alpha, max atom move = 1 4.35741e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6415 | 0.6415 | 0.6415 | 0.0 | 83.59 Neigh | 0.037614 | 0.037614 | 0.037614 | 0.0 | 4.90 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 2.89 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06529 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 76 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 : 1554733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554733 -389.00558 -389.00558 153.73145 197.42635 18.27945 245.48854 -389.00558 0 1554800 -389.00672 -389.00672 -1.1688149 -0.62837622 -1.918854 -0.95921457 -389.00672 0 1554900 -389.00675 -389.00675 0.86962305 0.66658934 0.91066945 1.0316104 -389.00675 0 1555000 -389.00675 -389.00675 0.31584905 0.34004563 0.19594361 0.41155791 -389.00675 0 1555100 -389.00675 -389.00675 -0.41838889 -0.65959974 -0.26925479 -0.32631213 -389.00675 0 1555200 -389.00675 -389.00675 0.11121022 0.088519953 0.12308946 0.12202123 -389.00675 0 1555300 -389.00675 -389.00675 0.00025290249 0.00026566548 0.00011557389 0.00037746808 -389.00675 0 1555400 -389.00675 -389.00675 8.9620641e-05 0.00010136686 7.9264408e-05 8.8230653e-05 -389.00675 0 1555500 -389.00675 -389.00675 2.9340942e-07 2.9202055e-07 2.9124361e-07 2.969641e-07 -389.00675 0 1555600 -389.00675 -389.00675 9.3825699e-09 1.0462914e-08 7.9874877e-09 9.6973079e-09 -389.00675 0 1555620 -389.00675 -389.00675 -5.8153148e-10 -3.0395081e-09 -1.9791804e-09 3.274094e-09 -389.00675 0 Loop time of 0.98517 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005575114 -389.006748829 -389.006748829 Force two-norm initial, final = 0.389027 6.42052e-12 Force max component initial, final = 0.297674 3.97014e-12 Final line search alpha, max atom move = 1 3.97014e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84111 | 0.84111 | 0.84111 | 0.0 | 85.38 Neigh | 0.029011 | 0.029011 | 0.029011 | 0.0 | 2.94 Comm | 0.027815 | 0.027815 | 0.027815 | 0.0 | 2.82 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.10 Other | | 0.08606 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1555620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555620 -389.01236 -389.01236 82.346893 119.15736 -1.2185416 129.10186 -389.01236 0 1555700 -389.01266 -389.01266 -1.7095666 1.0442596 -2.8009977 -3.3719616 -389.01266 0 1555800 -389.01266 -389.01266 0.60162168 0.78085046 0.58362986 0.44038471 -389.01266 0 1555900 -389.01266 -389.01266 0.024839918 0.044021488 0.0081632764 0.022334991 -389.01266 0 1556000 -389.01266 -389.01266 -0.00011580787 -0.0013856096 -0.0032860618 0.0043242478 -389.01266 0 1556100 -389.01266 -389.01266 6.3307826e-09 -2.5268515e-08 -1.7864878e-08 6.212574e-08 -389.01266 0 1556200 -389.01266 -389.01266 -7.6671315e-08 -5.9639949e-09 -1.1025351e-07 -1.1379644e-07 -389.01266 0 1556259 -389.01266 -389.01266 -2.521732e-09 -2.2691038e-09 -2.0891205e-09 -3.2069718e-09 -389.01266 0 Loop time of 0.66575 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012357954 -389.01266275 -389.01266275 Force two-norm initial, final = 0.216029 6.95968e-12 Force max component initial, final = 0.156594 3.88993e-12 Final line search alpha, max atom move = 1 3.88993e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57028 | 0.57028 | 0.57028 | 0.0 | 85.66 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 2.87 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 2.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.10 Other | | 0.05701 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1556259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556259 -389.01442 -389.01442 10.606889 36.258805 -18.892672 14.454535 -389.01442 0 1556300 -389.01442 -389.01442 0.24877862 -0.017581153 0.56524487 0.19867214 -389.01442 0 1556400 -389.01442 -389.01442 0.086515914 0.082190283 0.05807665 0.11928081 -389.01442 0 1556500 -389.01442 -389.01442 0.02271661 0.07060754 0.0065834917 -0.0090412028 -389.01442 0 1556600 -389.01442 -389.01442 0.023420825 0.033072075 0.013236761 0.023953641 -389.01442 0 1556700 -389.01442 -389.01442 -2.461191e-05 -1.9243303e-05 -3.4021074e-05 -2.0571352e-05 -389.01442 0 1556800 -389.01442 -389.01442 -1.0933913e-05 -2.7413799e-06 -1.6236369e-05 -1.382399e-05 -389.01442 0 1556900 -389.01442 -389.01442 1.734866e-07 2.3090142e-07 1.7260401e-07 1.1695437e-07 -389.01442 0 1557000 -389.01442 -389.01442 -4.0901473e-09 -4.9633872e-09 -4.8375431e-09 -2.4695116e-09 -389.01442 0 1557015 -389.01442 -389.01442 1.5486319e-08 1.2691419e-08 1.9229117e-08 1.4538421e-08 -389.01442 0 Loop time of 0.766417 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 = -389.014416746 -389.014420655 -389.014420655 Force two-norm initial, final = 0.05268 3.3372e-11 Force max component initial, final = 0.043987 2.3329e-11 Final line search alpha, max atom move = 1 2.3329e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67531 | 0.67531 | 0.67531 | 0.0 | 88.11 Neigh | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 0.23 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 2.70 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.10 Other | | 0.06764 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1557015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557015 -389.01145 -389.01145 -58.842913 -46.084735 -35.598505 -94.845498 -389.01145 0 1557100 -389.01163 -389.01163 3.7579162 6.5649369 -1.1147088 5.8235205 -389.01163 0 1557200 -389.01163 -389.01163 -0.26233261 0.0068074666 -0.34387921 -0.44992608 -389.01163 0 1557300 -389.01163 -389.01163 -0.16246321 0.0081973027 -0.36990287 -0.12568405 -389.01163 0 1557400 -389.01163 -389.01163 0.0052790193 -0.0036199383 0.0053712793 0.014085717 -389.01163 0 1557500 -389.01163 -389.01163 -0.00031245048 -0.00056697782 4.03384e-05 -0.000410712 -389.01163 0 1557600 -389.01163 -389.01163 -3.5984068e-05 -3.9000968e-05 -3.3844531e-05 -3.5106705e-05 -389.01163 0 1557700 -389.01163 -389.01163 -2.7822694e-07 -5.7123721e-07 -1.4241487e-07 -1.2102873e-07 -389.01163 0 1557783 -389.01163 -389.01163 -1.1182319e-08 -1.7984494e-08 -6.8835245e-09 -8.6789396e-09 -389.01163 0 Loop time of 0.846195 on 1 procs for 768 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011445389 -389.01163117 -389.01163117 Force two-norm initial, final = 0.138047 3.58289e-11 Force max component initial, final = 0.115063 2.18157e-11 Final line search alpha, max atom move = 1 2.18157e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73815 | 0.73815 | 0.73815 | 0.0 | 87.23 Neigh | 0.0076599 | 0.0076599 | 0.0076599 | 0.0 | 0.91 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 2.73 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.07624 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 1557783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557783 -389.00467 -389.00467 -126.59342 -126.03435 -52.498951 -201.24695 -389.00467 0 1557800 -389.00533 -389.00533 -7.5949867 -24.565897 0.24275219 1.5381843 -389.00533 0 1557900 -389.00551 -389.00551 1.6463598 3.3335576 1.2425883 0.36293368 -389.00551 0 1558000 -389.00552 -389.00552 -0.26919652 -0.094707104 -0.32013948 -0.39274299 -389.00552 0 1558100 -389.00552 -389.00552 -0.23322849 -0.13916039 -0.28017326 -0.28035183 -389.00552 0 1558200 -389.00552 -389.00552 -0.038825629 0.18473093 -0.08806022 -0.2131476 -389.00552 0 1558300 -389.00552 -389.00552 -0.0079733475 -0.022898945 -0.010070341 0.0090492439 -389.00552 0 1558400 -389.00552 -389.00552 -0.00025083387 0.001552886 -0.0007349969 -0.0015703907 -389.00552 0 1558500 -389.00552 -389.00552 -1.1694157e-05 -4.2725057e-05 -0.00014723393 0.00015487652 -389.00552 0 1558600 -389.00552 -389.00552 -8.8699397e-08 -6.4258892e-07 -3.5789255e-07 7.3438329e-07 -389.00552 0 1558700 -389.00552 -389.00552 -2.601866e-09 -5.0754999e-09 1.9376484e-09 -4.6677464e-09 -389.00552 0 1558714 -389.00552 -389.00552 -1.5108803e-08 1.2335535e-08 -2.9117789e-08 -2.8544155e-08 -389.00552 0 Loop time of 0.980217 on 1 procs for 931 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 = -389.004672939 -389.00552388 -389.00552388 Force two-norm initial, final = 0.301046 5.28287e-11 Force max component initial, final = 0.244117 3.53097e-11 Final line search alpha, max atom move = 1 3.53097e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8355 | 0.8355 | 0.8355 | 0.0 | 85.24 Neigh | 0.031344 | 0.031344 | 0.031344 | 0.0 | 3.20 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 2.86 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.03 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.10 Other | | 0.08406 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1558714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558714 -388.99695 -388.99695 -192.0013 -199.24887 -69.839585 -306.91545 -388.99695 0 1558800 -388.999 -388.999 -2.7097923 -8.4480272 25.884866 -25.566215 -388.999 0 1558900 -388.99904 -388.99904 -0.061626228 -0.84774635 1.3238496 -0.66098188 -388.99904 0 1559000 -388.99904 -388.99904 -0.25835702 -0.16309151 -0.26775186 -0.34422771 -388.99904 0 1559100 -388.99904 -388.99904 -0.017445156 0.080819738 -0.0043343689 -0.12882084 -388.99904 0 1559200 -388.99904 -388.99904 -0.023544284 -0.043646819 -0.022191795 -0.0047942377 -388.99904 0 1559300 -388.99904 -388.99904 5.6400421e-05 5.7208394e-05 2.7586034e-05 8.4406834e-05 -388.99904 0 1559400 -388.99904 -388.99904 -2.5494083e-07 3.8405916e-06 6.0782689e-07 -5.213241e-06 -388.99904 0 1559500 -388.99904 -388.99904 -2.3425978e-09 1.8352091e-08 -2.5880043e-08 5.0015849e-10 -388.99904 0 1559535 -388.99904 -388.99904 -4.7232566e-09 -1.2610635e-08 -5.6428523e-10 -9.9484969e-10 -388.99904 0 Loop time of 0.922181 on 1 procs for 821 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996947845 -388.999041908 -388.999041908 Force two-norm initial, final = 0.461056 1.5684e-11 Force max component initial, final = 0.3722 1.52883e-11 Final line search alpha, max atom move = 1 1.52883e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78113 | 0.78113 | 0.78113 | 0.0 | 84.70 Neigh | 0.03249 | 0.03249 | 0.03249 | 0.0 | 3.52 Comm | 0.026372 | 0.026372 | 0.026372 | 0.0 | 2.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.10 Other | | 0.08112 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1559535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559535 -388.9929 -388.9929 -254.80959 -262.39872 -88.605085 -413.42497 -388.9929 0 1559600 -388.99676 -388.99676 -25.623387 12.389621 -57.746203 -31.513579 -388.99676 0 1559700 -388.99696 -388.99696 -0.072820559 -0.1563283 -0.051195126 -0.010938256 -388.99696 0 1559800 -388.99696 -388.99696 0.28943435 0.84843269 -0.7602932 0.78016356 -388.99696 0 1559900 -388.99696 -388.99696 0.0020158072 0.43386379 0.34660345 -0.77441982 -388.99696 0 1560000 -388.99696 -388.99696 -0.087737152 -0.0078028444 -0.13117977 -0.12422885 -388.99696 0 1560100 -388.99696 -388.99696 -0.00027339252 -0.0017336938 0.00075035123 0.00016316496 -388.99696 0 1560200 -388.99696 -388.99696 -0.00021377122 -0.00023971146 0.0011032167 -0.0015048189 -388.99696 0 1560300 -388.99696 -388.99696 1.1846755e-07 -1.0654289e-05 -9.0197219e-06 2.0029414e-05 -388.99696 0 1560379 -388.99696 -388.99696 2.7587303e-09 -5.8649191e-09 1.1158296e-08 2.9828141e-09 -388.99696 0 Loop time of 0.938752 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992900368 -388.996957791 -388.996957791 Force two-norm initial, final = 0.616128 2.87621e-11 Force max component initial, final = 0.501158 1.35166e-11 Final line search alpha, max atom move = 1 1.35166e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7877 | 0.7877 | 0.7877 | 0.0 | 83.91 Neigh | 0.040123 | 0.040123 | 0.040123 | 0.0 | 4.27 Comm | 0.027755 | 0.027755 | 0.027755 | 0.0 | 2.96 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.10 Other | | 0.08204 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1560379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560379 -388.99892 -388.99892 -313.16039 -310.88664 -109.40792 -519.18661 -388.99892 0 1560400 -389.00438 -389.00438 -49.970278 -9.712791 -49.251819 -90.946224 -389.00438 0 1560500 -389.00559 -389.00559 -6.2911419 -26.591149 9.8585912 -2.1408678 -389.00559 0 1560600 -389.00565 -389.00565 2.4628623 -0.69127046 7.1051707 0.97468672 -389.00565 0 1560700 -389.00565 -389.00565 1.304793 1.5524734 -0.18809436 2.5499998 -389.00565 0 1560800 -389.00566 -389.00566 -0.95749647 -1.1100967 -0.91092551 -0.85146718 -389.00566 0 1560900 -389.00566 -389.00566 0.084244496 -0.12612316 0.20578291 0.17307374 -389.00566 0 1561000 -389.00566 -389.00566 0.0026307748 0.013022452 -0.013187759 0.0080576313 -389.00566 0 1561079 -389.00566 -389.00566 0.014714376 0.0012365324 0.018298044 0.02460855 -389.00566 0 Loop time of 0.791001 on 1 procs for 700 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 = -388.998915293 -389.005657461 -389.005657461 Force two-norm initial, final = 0.761952 5.44094e-05 Force max component initial, final = 0.628993 2.98132e-05 Final line search alpha, max atom move = 1 2.98132e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64147 | 0.64147 | 0.64147 | 0.0 | 81.10 Neigh | 0.059813 | 0.059813 | 0.059813 | 0.0 | 7.56 Comm | 0.023906 | 0.023906 | 0.023906 | 0.0 | 3.02 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.06494 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 123 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 : 1561079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561079 -389.02228 -389.02228 -360.29832 -336.93244 -130.29025 -613.67227 -389.02228 0 1561100 -389.02943 -389.02943 -218.89511 -332.47442 -37.750093 -286.46081 -389.02943 0 1561200 -389.03177 -389.03177 8.7650695 18.771606 2.4456384 5.0779642 -389.03177 0 1561300 -389.03181 -389.03181 -0.20111876 0.5328675 -0.034196394 -1.1020274 -389.03181 0 1561400 -389.03181 -389.03181 0.047898848 0.54636844 0.27057029 -0.67324219 -389.03181 0 1561500 -389.03181 -389.03181 0.035431273 -0.20134603 -0.12928857 0.43692842 -389.03181 0 1561600 -389.03181 -389.03181 -0.057944881 -0.033610842 -0.013425556 -0.12679824 -389.03181 0 1561700 -389.03181 -389.03181 0.027605938 0.071788624 0.083509946 -0.072480756 -389.03181 0 1561800 -389.03181 -389.03181 0.11288153 0.096097705 0.064713733 0.17783314 -389.03181 0 1561900 -389.03181 -389.03181 4.0137451e-05 -0.00041826554 -0.00013210676 0.00067078465 -389.03181 0 1562000 -389.03181 -389.03181 -3.1377697e-07 -5.4506953e-07 -4.4709055e-06 4.0746441e-06 -389.03181 0 1562100 -389.03181 -389.03181 3.2484716e-09 3.7586811e-09 9.4616566e-09 -3.4749229e-09 -389.03181 0 1562102 -389.03181 -389.03181 7.2365457e-09 4.7283824e-09 -8.1070641e-09 2.5088319e-08 -389.03181 0 Loop time of 1.13784 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022276554 -389.03181348 -389.03181348 Force two-norm initial, final = 0.883155 3.61558e-11 Force max component initial, final = 0.742884 3.03715e-11 Final line search alpha, max atom move = 1 3.03715e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95872 | 0.95872 | 0.95872 | 0.0 | 84.26 Neigh | 0.046083 | 0.046083 | 0.046083 | 0.0 | 4.05 Comm | 0.032747 | 0.032747 | 0.032747 | 0.0 | 2.88 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.10 Other | | 0.09891 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 92 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 : 1562102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562102 -389.06823 -389.06823 -385.27589 -332.39737 -146.17559 -677.25471 -389.06823 0 1562200 -389.07902 -389.07902 -74.249219 -106.31044 -52.693843 -63.743372 -389.07902 0 1562300 -389.07936 -389.07936 -0.79142973 -1.6314445 -0.32978058 -0.41306407 -389.07936 0 1562400 -389.07936 -389.07936 -0.73926292 -0.35272837 -0.62396262 -1.2410978 -389.07936 0 1562500 -389.07937 -389.07937 0.40636767 0.44608842 0.39186844 0.38114613 -389.07937 0 1562600 -389.07937 -389.07937 0.72076374 1.6282731 0.59174529 -0.057727206 -389.07937 0 1562700 -389.07937 -389.07937 0.026541157 0.025631684 0.018988433 0.035003353 -389.07937 0 1562800 -389.07937 -389.07937 0.026852724 0.010520513 0.014387293 0.055650365 -389.07937 0 1562810 -389.07937 -389.07937 0.028766431 0.02391192 0.020798174 0.041589201 -389.07937 0 Loop time of 0.797928 on 1 procs for 708 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068234822 -389.0793657 -389.0793657 Force two-norm initial, final = 0.954143 7.3757e-05 Force max component initial, final = 0.819095 5.03027e-05 Final line search alpha, max atom move = 1 5.03027e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65414 | 0.65414 | 0.65414 | 0.0 | 81.98 Neigh | 0.052721 | 0.052721 | 0.052721 | 0.0 | 6.61 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 2.98 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.06634 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1562810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562810 -389.13607 -389.13607 -381.2531 -296.30621 -152.41095 -695.04213 -389.13607 0 1562900 -389.14636 -389.14636 -71.060696 -105.31939 -38.16289 -69.699815 -389.14636 0 1563000 -389.14677 -389.14677 -2.0828871 -2.2354225 3.6730218 -7.6862606 -389.14677 0 1563100 -389.14677 -389.14677 -0.51207137 -0.148026 -0.44335063 -0.94483747 -389.14677 0 1563200 -389.14677 -389.14677 -0.044580364 -0.35292225 -0.084949756 0.30413091 -389.14677 0 1563300 -389.14677 -389.14677 0.080115306 -0.025328638 0.069340195 0.19633436 -389.14677 0 1563400 -389.14677 -389.14677 0.001001444 0.0031694335 0.00086187577 -0.0010269774 -389.14677 0 1563500 -389.14677 -389.14677 0.00098671816 0.00038132036 0.0011412903 0.0014375438 -389.14677 0 1563600 -389.14677 -389.14677 4.4600378e-08 -2.8302072e-06 2.9723947e-06 -8.3863799e-09 -389.14677 0 1563640 -389.14677 -389.14677 -3.132999e-09 -1.003641e-07 1.1050771e-07 -1.9542604e-08 -389.14677 0 Loop time of 0.915144 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136070852 -389.146773741 -389.146773741 Force two-norm initial, final = 0.95804 2.45471e-10 Force max component initial, final = 0.839791 1.33391e-10 Final line search alpha, max atom move = 1 1.33391e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75503 | 0.75503 | 0.75503 | 0.0 | 82.50 Neigh | 0.053926 | 0.053926 | 0.053926 | 0.0 | 5.89 Comm | 0.027971 | 0.027971 | 0.027971 | 0.0 | 3.06 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.07721 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 109 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 : 1563640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563640 -389.21841 -389.21841 -350.35636 -239.06927 -146.91299 -665.08681 -389.21841 0 1563700 -389.22628 -389.22628 -54.013178 -40.038948 -40.581034 -81.419553 -389.22628 0 1563800 -389.2271 -389.2271 -3.2036451 -7.8584875 -0.87046139 -0.88198644 -389.2271 0 1563900 -389.22711 -389.22711 -0.058176309 -0.072142118 0.67696111 -0.77934791 -389.22711 0 1564000 -389.22712 -389.22712 -0.44549089 -0.34134175 0.18626144 -1.1813924 -389.22712 0 1564100 -389.22712 -389.22712 0.024058875 -0.013765473 0.034053376 0.051888723 -389.22712 0 1564200 -389.22712 -389.22712 0.0059108604 0.0075962742 0.0058374169 0.0042988901 -389.22712 0 1564300 -389.22712 -389.22712 0.0013045751 0.0017102238 0.0018329654 0.00037053626 -389.22712 0 1564400 -389.22712 -389.22712 1.1110588e-05 1.8252157e-05 2.2412796e-05 -7.3331894e-06 -389.22712 0 1564500 -389.22712 -389.22712 3.7872524e-09 -7.015218e-08 4.8909509e-09 7.6622986e-08 -389.22712 0 1564524 -389.22712 -389.22712 3.0994682e-09 -4.4092062e-09 4.2906798e-09 9.416931e-09 -389.22712 0 Loop time of 1.01349 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218410886 -389.227115527 -389.227115527 Force two-norm initial, final = 0.897716 1.80083e-11 Force max component initial, final = 0.802875 1.13697e-11 Final line search alpha, max atom move = 1 1.13697e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82219 | 0.82219 | 0.82219 | 0.0 | 81.13 Neigh | 0.073834 | 0.073834 | 0.073834 | 0.0 | 7.29 Comm | 0.03087 | 0.03087 | 0.03087 | 0.0 | 3.05 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.08546 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 149 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 : 1564524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564524 -389.3045 -389.3045 -302.09821 -177.67701 -130.97798 -597.63965 -389.3045 0 1564600 -389.31051 -389.31051 -11.356697 -5.8129237 -21.350823 -6.9063457 -389.31051 0 1564700 -389.31069 -389.31069 0.82474633 0.89267648 0.79721576 0.78434675 -389.31069 0 1564800 -389.31069 -389.31069 0.0079925885 0.05389024 -0.043550146 0.013637672 -389.31069 0 1564886 -389.31069 -389.31069 0.0022652281 0.0065085094 -0.0059352531 0.0062224281 -389.31069 0 Loop time of 0.420385 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304501347 -389.310687961 -389.310687961 Force two-norm initial, final = 0.79199 2.38127e-05 Force max component initial, final = 0.720912 7.84509e-06 Final line search alpha, max atom move = 1 7.84509e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33157 | 0.33157 | 0.33157 | 0.0 | 78.87 Neigh | 0.040576 | 0.040576 | 0.040576 | 0.0 | 9.65 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 3.18 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.09 Other | | 0.03446 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 84 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564886 -389.38395 -389.38395 -247.1303 -126.5026 -107.85663 -507.03166 -389.38395 0 1564900 -389.38676 -389.38676 -46.875314 23.463563 37.956059 -202.04557 -389.38676 0 1565000 -389.38784 -389.38784 -2.4926314 0.83573084 -8.8265149 0.51288975 -389.38784 0 1565100 -389.38785 -389.38785 -0.44595363 -0.57810712 -0.45406604 -0.30568775 -389.38785 0 1565200 -389.38785 -389.38785 -0.47002646 -0.043643106 -0.80965228 -0.55678399 -389.38785 0 1565300 -389.38786 -389.38786 -0.19407466 -0.22844153 -0.15559312 -0.19818932 -389.38786 0 1565400 -389.38786 -389.38786 0.0031390112 0.010758302 -0.0029602984 0.00161903 -389.38786 0 1565500 -389.38786 -389.38786 4.8177854e-06 1.1245035e-05 1.5706976e-06 1.6376232e-06 -389.38786 0 1565600 -389.38786 -389.38786 -6.0719367e-09 5.2609759e-08 -6.4923553e-08 -5.9020159e-09 -389.38786 0 1565676 -389.38786 -389.38786 2.8149913e-09 1.8146432e-08 5.2967901e-09 -1.4998248e-08 -389.38786 0 Loop time of 0.872362 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 = -389.383950124 -389.387855102 -389.387855102 Force two-norm initial, final = 0.662136 3.11766e-11 Force max component initial, final = 0.611254 2.18632e-11 Final line search alpha, max atom move = 1 2.18632e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72834 | 0.72834 | 0.72834 | 0.0 | 83.49 Neigh | 0.042306 | 0.042306 | 0.042306 | 0.0 | 4.85 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 2.97 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.10 Other | | 0.07479 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1565676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565676 -389.44873 -389.44873 -193.10283 -93.355288 -81.050631 -404.90258 -389.44873 0 1565700 -389.45045 -389.45045 -12.411504 -4.4384585 6.1388839 -38.934937 -389.45045 0 1565800 -389.45089 -389.45089 -2.5864755 -0.25338492 -3.0140729 -4.4919688 -389.45089 0 1565900 -389.45089 -389.45089 -1.4833318 -3.3974225 -1.1400894 0.087516498 -389.45089 0 1566000 -389.45089 -389.45089 -1.2658072 -0.10714173 -1.2182394 -2.4720406 -389.45089 0 1566100 -389.45089 -389.45089 0.022640059 0.01730579 0.015452907 0.03516148 -389.45089 0 1566200 -389.45089 -389.45089 0.00038876597 0.0014385747 -4.7025166e-05 -0.00022525163 -389.45089 0 1566300 -389.45089 -389.45089 -4.5318596e-05 0.00032643052 -0.00072231742 0.00025993111 -389.45089 0 1566400 -389.45089 -389.45089 -1.6345179e-07 -3.8408722e-06 2.8160581e-06 5.3445877e-07 -389.45089 0 1566500 -389.45089 -389.45089 -8.2137425e-10 -1.624994e-08 7.148677e-09 6.6371405e-09 -389.45089 0 1566561 -389.45089 -389.45089 -4.0779204e-09 -9.6679201e-09 1.506373e-09 -4.0722141e-09 -389.45089 0 Loop time of 0.979604 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448733678 -389.450894044 -389.450894044 Force two-norm initial, final = 0.523513 1.36987e-11 Force max component initial, final = 0.487917 1.16448e-11 Final line search alpha, max atom move = 1 1.16448e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82147 | 0.82147 | 0.82147 | 0.0 | 83.86 Neigh | 0.042454 | 0.042454 | 0.042454 | 0.0 | 4.33 Comm | 0.029005 | 0.029005 | 0.029005 | 0.0 | 2.96 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.10 Other | | 0.08555 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1566561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566561 -389.49371 -389.49371 -140.08119 -73.055469 -53.424099 -293.76401 -389.49371 0 1566600 -389.4946 -389.4946 -24.867765 19.68642 -45.279112 -49.010603 -389.4946 0 1566700 -389.49467 -389.49467 0.46342526 -0.67513148 1.9506213 0.11478597 -389.49467 0 1566800 -389.49468 -389.49468 0.0048592148 -0.015960991 0.048224201 -0.017685566 -389.49468 0 1566900 -389.49468 -389.49468 -0.076085227 -0.063853951 -0.17957113 0.015169401 -389.49468 0 1567000 -389.49468 -389.49468 0.011160391 0.011722981 0.010975628 0.010782564 -389.49468 0 1567100 -389.49468 -389.49468 1.5845679e-06 -6.7037476e-06 7.262882e-06 4.1945692e-06 -389.49468 0 1567200 -389.49468 -389.49468 -2.8230379e-07 -1.9838779e-08 1.2138845e-07 -9.4846105e-07 -389.49468 0 1567289 -389.49468 -389.49468 -9.4831086e-09 -7.4878024e-09 -1.0129796e-08 -1.0831728e-08 -389.49468 0 Loop time of 0.802427 on 1 procs for 728 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493709047 -389.494675303 -389.494675303 Force two-norm initial, final = 0.378151 2.3974e-11 Force max component initial, final = 0.35388 1.30499e-11 Final line search alpha, max atom move = 1 1.30499e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67759 | 0.67759 | 0.67759 | 0.0 | 84.44 Neigh | 0.030219 | 0.030219 | 0.030219 | 0.0 | 3.77 Comm | 0.023327 | 0.023327 | 0.023327 | 0.0 | 2.91 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.09 Other | | 0.07038 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 59 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 : 1567289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567289 -389.51641 -389.51641 -87.170302 -55.123984 -27.454106 -178.93282 -389.51641 0 1567300 -389.51658 -389.51658 -44.006949 -47.139672 -43.139743 -41.741432 -389.51658 0 1567400 -389.51668 -389.51668 10.9157 20.252033 8.561021 3.9340459 -389.51668 0 1567500 -389.51669 -389.51669 0.95471834 0.74964869 0.015233055 2.0992733 -389.51669 0 1567600 -389.51669 -389.51669 0.33658848 0.09372351 0.65812396 0.25791798 -389.51669 0 1567700 -389.51669 -389.51669 -0.019988681 0.022291492 -0.073418979 -0.0088385562 -389.51669 0 1567800 -389.51669 -389.51669 6.4432499e-05 -4.549025e-05 8.1203482e-05 0.00015758426 -389.51669 0 1567900 -389.51669 -389.51669 0.00013111959 0.00018535498 4.0162527e-05 0.00016784126 -389.51669 0 1568000 -389.51669 -389.51669 -4.5462591e-07 9.8375442e-06 -5.9187485e-06 -5.2826734e-06 -389.51669 0 1568100 -389.51669 -389.51669 -1.2029366e-08 -7.2425042e-09 -1.6760851e-08 -1.2084742e-08 -389.51669 0 1568200 -389.51669 -389.51669 -2.019917e-08 -2.8786624e-08 5.0097234e-09 -3.6820611e-08 -389.51669 0 1568299 -389.51669 -389.51669 -9.2963711e-09 -7.9787951e-09 -7.7359794e-09 -1.2174339e-08 -389.51669 0 Loop time of 1.09509 on 1 procs for 1010 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516409721 -389.516690546 -389.516690546 Force two-norm initial, final = 0.230927 2.144e-11 Force max component initial, final = 0.215503 1.46635e-11 Final line search alpha, max atom move = 1 1.46635e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94039 | 0.94039 | 0.94039 | 0.0 | 85.87 Neigh | 0.024524 | 0.024524 | 0.024524 | 0.0 | 2.24 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 2.84 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.10 Other | | 0.09776 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1568299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568299 -389.51697 -389.51697 -32.273345 -29.518073 -4.5469474 -62.755016 -389.51697 0 1568300 -389.51697 -389.51697 10.142754 11.993876 28.275102 -9.8407166 -389.51697 0 1568400 -389.51699 -389.51699 -0.063826718 -0.085691455 -0.42594126 0.32015256 -389.51699 0 1568500 -389.51699 -389.51699 0.0038395494 -0.030536173 0.050598197 -0.0085433764 -389.51699 0 1568600 -389.51699 -389.51699 0.000362207 -0.00026888996 0.0010840513 0.00027145965 -389.51699 0 1568700 -389.51699 -389.51699 2.6720658e-05 2.8450522e-05 3.0733942e-05 2.0977511e-05 -389.51699 0 1568798 -389.51699 -389.51699 1.452222e-09 3.4680183e-09 1.3506259e-08 -1.2617612e-08 -389.51699 0 Loop time of 0.545193 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51697104 -389.516991624 -389.516991624 Force two-norm initial, final = 0.084093 2.69028e-11 Force max component initial, final = 0.075571 1.62633e-11 Final line search alpha, max atom move = 1 1.62633e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47668 | 0.47668 | 0.47668 | 0.0 | 87.43 Neigh | 0.0033667 | 0.0033667 | 0.0033667 | 0.0 | 0.62 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 2.76 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.10 Other | | 0.04945 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1568798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568798 -389.49772 -389.49772 22.609209 4.7391883 13.681803 49.406635 -389.49772 0 1568800 -389.49772 -389.49772 -1.2381053 16.024169 7.8946385 -27.633124 -389.49772 0 1568900 -389.49782 -389.49782 0.43887294 0.17325731 0.93369264 0.20966886 -389.49782 0 1569000 -389.49782 -389.49782 0.31119105 0.024258352 0.48214763 0.42716715 -389.49782 0 1569100 -389.49782 -389.49782 0.27972362 0.44298305 0.30721231 0.088975496 -389.49782 0 1569200 -389.49782 -389.49782 0.0068561212 0.0051256377 0.0043932506 0.011049475 -389.49782 0 1569300 -389.49782 -389.49782 2.1704583e-05 2.6759967e-05 3.0387042e-05 7.9667396e-06 -389.49782 0 1569400 -389.49782 -389.49782 4.7574096e-07 5.7597208e-07 6.8198559e-07 1.6926522e-07 -389.49782 0 1569500 -389.49782 -389.49782 -2.9377612e-08 -1.9317591e-08 -7.2326517e-08 3.5112732e-09 -389.49782 0 1569511 -389.49782 -389.49782 5.7551379e-08 5.4999291e-08 4.0563508e-08 7.7091339e-08 -389.49782 0 Loop time of 0.75039 on 1 procs for 713 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497720183 -389.49782239 -389.49782239 Force two-norm initial, final = 0.0711693 1.25026e-10 Force max component initial, final = 0.0594939 9.28289e-11 Final line search alpha, max atom move = 1 9.28289e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65559 | 0.65559 | 0.65559 | 0.0 | 87.37 Neigh | 0.0082111 | 0.0082111 | 0.0082111 | 0.0 | 1.09 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 2.72 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.0653 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1569511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569511 -389.46275 -389.46275 72.670547 41.277973 25.921338 150.81233 -389.46275 0 1569600 -389.46317 -389.46317 2.3269052 1.4952513 5.1408166 0.34464764 -389.46317 0 1569700 -389.46317 -389.46317 -0.47561355 -0.67069968 -0.56891576 -0.18722522 -389.46317 0 1569800 -389.46317 -389.46317 -0.25911869 -0.306939 -0.2198627 -0.25055435 -389.46317 0 1569900 -389.46318 -389.46318 -0.23651149 -0.47895809 -0.082861466 -0.14771493 -389.46318 0 1570000 -389.46318 -389.46318 -0.0065728882 -0.10754707 0.010922043 0.076906366 -389.46318 0 1570100 -389.46318 -389.46318 0.017830799 0.019785834 -0.010406683 0.044113246 -389.46318 0 1570200 -389.46318 -389.46318 0.039620956 0.055576562 0.021744881 0.041541425 -389.46318 0 1570300 -389.46318 -389.46318 2.7359667e-06 0.00025067345 0.0002306296 -0.00047309516 -389.46318 0 1570400 -389.46318 -389.46318 2.6681226e-09 1.3410303e-08 -1.2876117e-10 -5.2771739e-09 -389.46318 0 1570500 -389.46318 -389.46318 -1.8637775e-08 -1.7071063e-08 -2.7794242e-08 -1.104802e-08 -389.46318 0 1570523 -389.46318 -389.46318 4.1335239e-09 5.9524657e-09 2.3905742e-09 4.0575317e-09 -389.46318 0 Loop time of 1.14283 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462752044 -389.463175055 -389.463175055 Force two-norm initial, final = 0.200577 1.10207e-11 Force max component initial, final = 0.18161 7.16897e-12 Final line search alpha, max atom move = 1 7.16897e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99062 | 0.99062 | 0.99062 | 0.0 | 86.68 Neigh | 0.015177 | 0.015177 | 0.015177 | 0.0 | 1.33 Comm | 0.031906 | 0.031906 | 0.031906 | 0.0 | 2.79 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.10 Other | | 0.1038 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570523 -389.41734 -389.41734 114.77786 75.794594 32.475563 236.06343 -389.41734 0 1570600 -389.41819 -389.41819 1.8616305 1.2493114 2.8488299 1.4867502 -389.41819 0 1570700 -389.41821 -389.41821 -0.6229161 -0.86473879 -0.45118545 -0.55282404 -389.41821 0 1570800 -389.41821 -389.41821 -0.30616177 -0.34652185 -0.35923262 -0.21273086 -389.41821 0 1570900 -389.41821 -389.41821 -0.010052314 0.035620683 0.012763692 -0.078541316 -389.41821 0 1571000 -389.41821 -389.41821 -0.0022787148 -0.0035642839 0.010428364 -0.013700225 -389.41821 0 1571100 -389.41821 -389.41821 -0.0013519718 0.0013310659 -0.0029852639 -0.0024017174 -389.41821 0 1571200 -389.41821 -389.41821 -0.00064026686 -0.0010304284 -0.00043541127 -0.00045496094 -389.41821 0 1571300 -389.41821 -389.41821 2.3676782e-09 2.3111414e-08 7.9685327e-08 -9.5693706e-08 -389.41821 0 1571392 -389.41821 -389.41821 -3.2304957e-09 -4.4114351e-09 -2.6703064e-09 -2.6097455e-09 -389.41821 0 Loop time of 0.971025 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417343943 -389.418207091 -389.418207091 Force two-norm initial, final = 0.312016 9.96494e-12 Force max component initial, final = 0.284304 5.31387e-12 Final line search alpha, max atom move = 1 5.31387e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81826 | 0.81826 | 0.81826 | 0.0 | 84.27 Neigh | 0.038394 | 0.038394 | 0.038394 | 0.0 | 3.95 Comm | 0.028096 | 0.028096 | 0.028096 | 0.0 | 2.89 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.09 Other | | 0.08519 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1571392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571392 -389.46381 -389.46381 -131.64815 -51.845765 -75.050234 -268.04844 -389.46381 0 1571400 -389.46441 -389.46441 33.316988 29.344156 30.179732 40.427074 -389.46441 0 1571500 -389.4648 -389.4648 5.2379805 -4.9980335 16.067512 4.6444628 -389.4648 0 1571600 -389.46481 -389.46481 -1.0834395 -1.0269783 -0.90841568 -1.3149246 -389.46481 0 1571700 -389.46481 -389.46481 0.0012622142 0.0065012862 -0.014903936 0.012189293 -389.46481 0 1571800 -389.46481 -389.46481 0.011471354 0.013108273 0.002167221 0.019138568 -389.46481 0 1571900 -389.46481 -389.46481 -8.1849653e-06 2.2504511e-06 -3.5144068e-05 8.3387213e-06 -389.46481 0 1572000 -389.46481 -389.46481 4.3943334e-09 1.0781122e-07 -8.656383e-08 -8.0643925e-09 -389.46481 0 1572091 -389.46481 -389.46481 -4.0524305e-08 -3.3269127e-08 -3.377901e-08 -5.4524777e-08 -389.46481 0 Loop time of 0.773584 on 1 procs for 699 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 = -389.463809131 -389.464805536 -389.464805536 Force two-norm initial, final = 0.351375 8.87305e-11 Force max component initial, final = 0.322885 6.5686e-11 Final line search alpha, max atom move = 1 6.5686e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63974 | 0.63974 | 0.63974 | 0.0 | 82.70 Neigh | 0.045347 | 0.045347 | 0.045347 | 0.0 | 5.86 Comm | 0.022776 | 0.022776 | 0.022776 | 0.0 | 2.94 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.06483 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 90 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572091 -389.41674 -389.41674 139.92319 93.015017 39.584248 287.17031 -389.41674 0 1572100 -389.41737 -389.41737 -43.266477 -106.50822 -113.12884 89.837629 -389.41737 0 1572200 -389.41779 -389.41779 1.4063053 -2.9975985 1.0892532 6.127261 -389.41779 0 1572300 -389.41779 -389.41779 -0.21565367 0.071901778 -0.55647699 -0.16238581 -389.41779 0 1572400 -389.41779 -389.41779 -0.2483863 -0.23189295 -0.50053632 -0.012729641 -389.41779 0 1572500 -389.41779 -389.41779 -0.20051127 -0.16269489 -0.23725095 -0.20158796 -389.41779 0 1572600 -389.41779 -389.41779 -0.0020813268 -0.0029434036 -0.0040355223 0.00073494559 -389.41779 0 1572700 -389.41779 -389.41779 8.3752662e-05 0.00014443296 7.6733529e-05 3.0091501e-05 -389.41779 0 1572800 -389.41779 -389.41779 9.6018988e-08 1.4986279e-06 -3.3373203e-07 -8.7683888e-07 -389.41779 0 1572875 -389.41779 -389.41779 -1.5348294e-09 -4.5643311e-08 3.190369e-09 3.7848454e-08 -389.41779 0 Loop time of 0.901201 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416736687 -389.417791264 -389.417791264 Force two-norm initial, final = 0.37619 7.19155e-11 Force max component initial, final = 0.345847 5.49803e-11 Final line search alpha, max atom move = 1 5.49803e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75741 | 0.75741 | 0.75741 | 0.0 | 84.04 Neigh | 0.037903 | 0.037903 | 0.037903 | 0.0 | 4.21 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 2.90 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.07872 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1572875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572875 -389.36878 -389.36878 162.40889 113.97914 38.861689 334.38583 -389.36878 0 1572900 -389.36994 -389.36994 -33.648042 -27.497352 -12.995091 -60.451681 -389.36994 0 1573000 -389.37014 -389.37014 -0.83145765 -1.3679231 -0.61336975 -0.51308006 -389.37014 0 1573100 -389.37014 -389.37014 -0.24386143 -0.2700888 -0.25777209 -0.2037234 -389.37014 0 1573200 -389.37014 -389.37014 0.002127038 0.001063292 0.0066605828 -0.0013427609 -389.37014 0 1573300 -389.37014 -389.37014 -2.1424077e-05 0.00013470292 -7.9031664e-05 -0.00011994349 -389.37014 0 1573400 -389.37014 -389.37014 -1.7949443e-05 -1.3890609e-05 -2.6646799e-05 -1.3310921e-05 -389.37014 0 1573500 -389.37014 -389.37014 1.3866341e-07 1.9446643e-07 1.1237676e-08 2.1028612e-07 -389.37014 0 1573545 -389.37014 -389.37014 -6.6306653e-09 -4.2486933e-09 -6.4579369e-09 -9.1853656e-09 -389.37014 0 Loop time of 0.767646 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368779099 -389.370139323 -389.370139323 Force two-norm initial, final = 0.437387 1.94606e-11 Force max component initial, final = 0.4028 1.10632e-11 Final line search alpha, max atom move = 1 1.10632e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64403 | 0.64403 | 0.64403 | 0.0 | 83.90 Neigh | 0.032058 | 0.032058 | 0.032058 | 0.0 | 4.18 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 2.93 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.09 Other | | 0.06825 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1573545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573545 -389.32511 -389.32511 173.1586 124.9165 36.429171 358.13013 -389.32511 0 1573600 -389.3265 -389.3265 -39.107047 -75.721933 -18.351794 -23.247413 -389.3265 0 1573700 -389.32659 -389.32659 -0.20562745 -0.20746544 -0.08379395 -0.32562297 -389.32659 0 1573800 -389.32659 -389.32659 -0.35327855 -0.34470081 -0.38643375 -0.32870109 -389.32659 0 1573900 -389.32659 -389.32659 0.0053571614 0.00205068 0.0015573308 0.012463473 -389.32659 0 1574000 -389.32659 -389.32659 -6.834538e-07 -1.6225702e-05 8.000854e-06 6.1744865e-06 -389.32659 0 1574100 -389.32659 -389.32659 -4.0546779e-07 -3.6239093e-07 -4.4100473e-07 -4.1300771e-07 -389.32659 0 1574146 -389.32659 -389.32659 -7.3032924e-10 -7.2309171e-09 -1.9217057e-11 5.0591464e-09 -389.32659 0 Loop time of 0.667203 on 1 procs for 601 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 = -389.325111259 -389.326594941 -389.326594941 Force two-norm initial, final = 0.467288 2.25169e-11 Force max component initial, final = 0.431519 8.71463e-12 Final line search alpha, max atom move = 1 8.71463e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54816 | 0.54816 | 0.54816 | 0.0 | 82.16 Neigh | 0.042379 | 0.042379 | 0.042379 | 0.0 | 6.35 Comm | 0.019922 | 0.019922 | 0.019922 | 0.0 | 2.99 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.10 Other | | 0.05596 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574146 -389.28931 -389.28931 170.40452 122.24675 33.165055 355.80176 -389.28931 0 1574200 -389.29059 -389.29059 -25.638746 -3.0673807 -56.470251 -17.378606 -389.29059 0 1574300 -389.29067 -389.29067 -0.068164201 -0.092824085 0.014070125 -0.12573864 -389.29067 0 1574400 -389.29067 -389.29067 0.042157117 0.045201573 0.05164711 0.029622668 -389.29067 0 1574500 -389.29067 -389.29067 -0.00018581575 -0.00053631763 -0.00038839623 0.00036726662 -389.29067 0 1574600 -389.29067 -389.29067 -1.6511197e-06 -3.3932041e-06 -1.7552439e-06 1.9508886e-07 -389.29067 0 1574689 -389.29067 -389.29067 4.583416e-08 3.991912e-08 8.5534382e-08 1.2048977e-08 -389.29067 0 Loop time of 0.607002 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289305763 -389.290672132 -389.290672132 Force two-norm initial, final = 0.46166 1.1806e-10 Force max component initial, final = 0.428842 1.03148e-10 Final line search alpha, max atom move = 1 1.03148e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50839 | 0.50839 | 0.50839 | 0.0 | 83.75 Neigh | 0.028232 | 0.028232 | 0.028232 | 0.0 | 4.65 Comm | 0.017497 | 0.017497 | 0.017497 | 0.0 | 2.88 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.05218 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 58 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 : 1574689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574689 -389.26336 -389.26336 152.90331 102.77682 29.418772 326.51433 -389.26336 0 1574700 -389.26401 -389.26401 -4.1095789 -43.774615 28.113702 3.3321754 -389.26401 0 1574800 -389.26437 -389.26437 7.8966379 16.976696 6.8875385 -0.17432103 -389.26437 0 1574900 -389.26439 -389.26439 0.69886791 -2.7377727 3.7043416 1.1300348 -389.26439 0 1575000 -389.26439 -389.26439 0.1921099 0.22417892 0.18204454 0.17010623 -389.26439 0 1575100 -389.26439 -389.26439 0.0022299689 -0.060677882 0.026057643 0.041310146 -389.26439 0 1575200 -389.26439 -389.26439 0.0068256913 0.0052139531 0.010901502 0.0043616191 -389.26439 0 1575300 -389.26439 -389.26439 -0.019352523 -0.03200546 -0.011196059 -0.014856051 -389.26439 0 1575400 -389.26439 -389.26439 -0.0016822847 0.00016540529 -0.0015978426 -0.0036144168 -389.26439 0 1575500 -389.26439 -389.26439 2.0669961e-08 -5.2181324e-08 6.6122146e-07 -5.4703026e-07 -389.26439 0 1575559 -389.26439 -389.26439 -2.9663239e-08 -6.6861063e-08 -8.4349311e-09 -1.3693723e-08 -389.26439 0 Loop time of 0.947424 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 = -389.263356246 -389.264387928 -389.264387928 Force two-norm initial, final = 0.418616 8.31989e-11 Force max component initial, final = 0.393664 8.06283e-11 Final line search alpha, max atom move = 1 8.06283e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79277 | 0.79277 | 0.79277 | 0.0 | 83.68 Neigh | 0.045817 | 0.045817 | 0.045817 | 0.0 | 4.84 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 2.92 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.08008 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1575559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575559 -389.24779 -389.24779 123.67956 68.472122 26.325969 276.24058 -389.24779 0 1575600 -389.24835 -389.24835 -10.506749 -26.806879 -5.4355136 0.72214645 -389.24835 0 1575700 -389.24841 -389.24841 0.56509521 3.0768566 -0.90731806 -0.47425294 -389.24841 0 1575800 -389.24841 -389.24841 0.35683895 0.32678891 -0.024166504 0.76789444 -389.24841 0 1575900 -389.24841 -389.24841 0.060527412 0.074138778 0.086481691 0.020961766 -389.24841 0 1576000 -389.24841 -389.24841 -0.0018723197 -0.0083663914 0.013244691 -0.010495259 -389.24841 0 1576100 -389.24841 -389.24841 -0.00019386048 -0.0001580088 -0.00024897293 -0.00017459971 -389.24841 0 1576200 -389.24841 -389.24841 -2.9753462e-07 2.5759598e-06 -4.0989936e-06 6.3042992e-07 -389.24841 0 1576232 -389.24841 -389.24841 -2.4024708e-07 5.6458777e-07 -1.1825246e-06 -1.0280437e-07 -389.24841 0 Loop time of 0.729603 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247794972 -389.248412955 -389.248412955 Force two-norm initial, final = 0.347068 1.67979e-09 Force max component initial, final = 0.333144 1.42666e-09 Final line search alpha, max atom move = 1 1.42666e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60671 | 0.60671 | 0.60671 | 0.0 | 83.16 Neigh | 0.039216 | 0.039216 | 0.039216 | 0.0 | 5.37 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 2.98 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.09 Other | | 0.06107 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1576232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576232 -389.2423 -389.2423 88.417828 26.428245 25.711195 213.11404 -389.2423 0 1576300 -389.24257 -389.24257 8.7864546 12.456236 5.6731475 8.2299802 -389.24257 0 1576400 -389.24258 -389.24258 -0.23598022 -0.58585501 -0.0053938599 -0.1166918 -389.24258 0 1576500 -389.24258 -389.24258 -0.21991452 -0.23181037 -0.20315175 -0.22478145 -389.24258 0 1576536 -389.24258 -389.24258 0.00042520421 -0.05973492 0.031808021 0.029202511 -389.24258 0 Loop time of 0.333338 on 1 procs for 304 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 = -389.2423017 -389.242584575 -389.242584575 Force two-norm initial, final = 0.261996 9.27086e-05 Force max component initial, final = 0.257072 7.20689e-05 Final line search alpha, max atom move = 1 7.20689e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27954 | 0.27954 | 0.27954 | 0.0 | 83.86 Neigh | 0.015376 | 0.015376 | 0.015376 | 0.0 | 4.61 Comm | 0.0098076 | 0.0098076 | 0.0098076 | 0.0 | 2.94 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.10 Other | | 0.02822 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1576536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576536 -389.24621 -389.24621 50.662183 -18.056261 26.778604 143.26421 -389.24621 0 1576600 -389.24632 -389.24632 -1.6949322 10.32739 4.7162119 -20.128398 -389.24632 0 1576700 -389.24633 -389.24633 -0.50401319 -0.16758316 -0.9458373 -0.39861911 -389.24633 0 1576800 -389.24633 -389.24633 -0.18834681 -0.76644232 -0.12778274 0.32918464 -389.24633 0 1576900 -389.24633 -389.24633 -0.17503575 -0.18661042 -0.13227501 -0.20622182 -389.24633 0 1577000 -389.24633 -389.24633 0.00043003845 -7.8076139e-05 0.00049207126 0.00087612024 -389.24633 0 1577100 -389.24633 -389.24633 4.7777564e-05 5.0854235e-05 5.3561781e-05 3.8916676e-05 -389.24633 0 1577200 -389.24633 -389.24633 1.8055662e-07 2.8814402e-07 7.6351553e-07 -5.0998969e-07 -389.24633 0 1577300 -389.24633 -389.24633 1.2121041e-08 1.3909128e-07 -6.7484484e-08 -3.5243672e-08 -389.24633 0 1577395 -389.24633 -389.24633 -6.8526216e-10 5.2828506e-09 -4.3367336e-09 -3.0019035e-09 -389.24633 0 Loop time of 0.930282 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246206768 -389.246325818 -389.246325818 Force two-norm initial, final = 0.179116 1.27399e-11 Force max component initial, final = 0.172842 6.3745e-12 Final line search alpha, max atom move = 1 6.3745e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79736 | 0.79736 | 0.79736 | 0.0 | 85.71 Neigh | 0.02478 | 0.02478 | 0.02478 | 0.0 | 2.66 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 2.81 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.08089 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1577395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577395 -389.25864 -389.25864 14.67084 -58.092723 29.082094 73.023148 -389.25864 0 1577400 -389.25877 -389.25877 -31.816625 -33.434438 -20.805495 -41.209943 -389.25877 0 1577500 -389.25878 -389.25878 -0.19359916 0.0044612584 -0.19293572 -0.39232303 -389.25878 0 1577600 -389.25878 -389.25878 -0.12714172 -0.079079063 -0.30555748 0.0032114 -389.25878 0 1577700 -389.25878 -389.25878 -0.049319884 -0.05207783 -0.066287251 -0.029594571 -389.25878 0 1577800 -389.25878 -389.25878 -0.011200669 -0.0088151558 -0.011623555 -0.013163297 -389.25878 0 1577900 -389.25878 -389.25878 1.4526518e-07 3.7352696e-06 -2.1160116e-06 -1.1834625e-06 -389.25878 0 1578000 -389.25878 -389.25878 1.6652881e-08 -2.7814416e-07 4.1029776e-09 3.2399982e-07 -389.25878 0 1578100 -389.25878 -389.25878 1.0989913e-08 1.2782686e-08 4.2167853e-09 1.5970268e-08 -389.25878 0 1578119 -389.25878 -389.25878 1.4294787e-09 1.9891003e-09 5.4602592e-10 1.7533097e-09 -389.25878 0 Loop time of 0.75765 on 1 procs for 724 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 = -389.258644778 -389.258780616 -389.258780616 Force two-norm initial, final = 0.125186 6.69448e-12 Force max component initial, final = 0.088106 2.40026e-12 Final line search alpha, max atom move = 1 2.40026e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66429 | 0.66429 | 0.66429 | 0.0 | 87.68 Neigh | 0.0054281 | 0.0054281 | 0.0054281 | 0.0 | 0.72 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 2.69 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.06665 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578119 -389.27844 -389.27844 -16.646046 -89.424764 31.631066 7.8555583 -389.27844 0 1578200 -389.27871 -389.27871 0.15173448 0.11015202 0.27234123 0.072710193 -389.27871 0 1578300 -389.27871 -389.27871 -0.035102541 -0.014422158 -0.016777095 -0.074108368 -389.27871 0 1578400 -389.27871 -389.27871 0.0010553837 0.0010962617 0.0010302957 0.0010395937 -389.27871 0 1578500 -389.27871 -389.27871 1.3427998e-06 5.8932154e-07 2.1233081e-06 1.3157697e-06 -389.27871 0 1578600 -389.27871 -389.27871 -1.2039116e-08 -1.8771471e-08 -9.4500051e-09 -7.8958719e-09 -389.27871 0 1578700 -389.27871 -389.27871 -3.1342321e-09 -6.3607468e-09 -2.2892526e-09 -7.5269695e-10 -389.27871 0 1578766 -389.27871 -389.27871 -2.3290399e-09 -4.6204773e-10 -3.3556067e-09 -3.1694652e-09 -389.27871 0 Loop time of 0.707392 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 = -389.278439102 -389.278706419 -389.278706419 Force two-norm initial, final = 0.128187 6.21749e-12 Force max component initial, final = 0.107896 4.04814e-12 Final line search alpha, max atom move = 1 4.04814e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61285 | 0.61285 | 0.61285 | 0.0 | 86.64 Neigh | 0.01046 | 0.01046 | 0.01046 | 0.0 | 1.48 Comm | 0.019716 | 0.019716 | 0.019716 | 0.0 | 2.79 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.0635 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1578766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578766 -389.30386 -389.30386 -41.668608 -109.97253 33.217241 -48.250536 -389.30386 0 1578800 -389.30427 -389.30427 6.2055505 7.4600643 8.2662171 2.8903702 -389.30427 0 1578900 -389.30427 -389.30427 -0.47287076 -0.25925313 -0.22356522 -0.93579394 -389.30427 0 1579000 -389.30427 -389.30427 -0.41948674 -0.81925655 -0.58606175 0.14685808 -389.30427 0 1579100 -389.30427 -389.30427 -0.34196036 -0.48020414 0.086645435 -0.63232237 -389.30427 0 1579200 -389.30428 -389.30428 -0.10189074 -0.097615572 -0.12214164 -0.085915014 -389.30428 0 1579247 -389.30428 -389.30428 0.0034101661 -0.0062557509 0.011544442 0.0049418068 -389.30428 0 Loop time of 0.540787 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303858674 -389.304275056 -389.304275056 Force two-norm initial, final = 0.164504 1.71054e-05 Force max component initial, final = 0.132681 1.39253e-05 Final line search alpha, max atom move = 1 1.39253e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46973 | 0.46973 | 0.46973 | 0.0 | 86.86 Neigh | 0.007272 | 0.007272 | 0.007272 | 0.0 | 1.34 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 2.77 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.10 Other | | 0.04818 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579247 -389.33239 -389.33239 -58.713181 -118.36529 33.480928 -91.255184 -389.33239 0 1579300 -389.33288 -389.33288 6.2505595 3.3402717 22.979165 -7.5677584 -389.33288 0 1579400 -389.33289 -389.33289 0.51361826 -0.032035008 0.76869799 0.80419179 -389.33289 0 1579500 -389.33289 -389.33289 0.26178492 0.21614669 0.094731973 0.47447609 -389.33289 0 1579600 -389.33289 -389.33289 0.32620829 0.48734046 -0.21516848 0.70645288 -389.33289 0 1579700 -389.33289 -389.33289 0.021880168 -0.0038201563 0.0217487 0.047711961 -389.33289 0 1579800 -389.33289 -389.33289 -2.2390214e-05 8.5406519e-05 -2.7321842e-05 -0.00012525532 -389.33289 0 1579900 -389.33289 -389.33289 1.5657994e-05 1.73017e-05 1.394057e-05 1.5731713e-05 -389.33289 0 1580000 -389.33289 -389.33289 -5.8311809e-07 -6.4344786e-07 -1.8417714e-06 7.3586495e-07 -389.33289 0 1580100 -389.33289 -389.33289 -1.5235563e-08 -1.7223155e-08 -2.5381123e-08 -3.1024117e-09 -389.33289 0 1580172 -389.33289 -389.33289 -9.860655e-09 -2.8824328e-09 -8.090361e-09 -1.8609171e-08 -389.33289 0 Loop time of 0.990118 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332392617 -389.332891043 -389.332891043 Force two-norm initial, final = 0.197506 2.79014e-11 Force max component initial, final = 0.142794 2.24493e-11 Final line search alpha, max atom move = 1 2.24493e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85491 | 0.85491 | 0.85491 | 0.0 | 86.34 Neigh | 0.017975 | 0.017975 | 0.017975 | 0.0 | 1.82 Comm | 0.027499 | 0.027499 | 0.027499 | 0.0 | 2.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.10 Other | | 0.08853 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1580172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580172 -389.36073 -389.36073 -65.192952 -112.51209 32.726516 -115.79328 -389.36073 0 1580200 -389.36116 -389.36116 -18.610228 -20.889184 -18.294034 -16.647467 -389.36116 0 1580300 -389.36119 -389.36119 -1.7129043 -1.1220902 -2.3088005 -1.7078222 -389.36119 0 1580400 -389.36119 -389.36119 -1.2498987 -1.9910605 -0.82454474 -0.9340907 -389.36119 0 1580500 -389.36119 -389.36119 -1.2264709 -1.4147257 -1.7517034 -0.51298363 -389.36119 0 1580600 -389.36119 -389.36119 -0.074413384 -0.71391889 -0.69689942 1.1875782 -389.36119 0 1580691 -389.36119 -389.36119 -0.011493523 -0.010442401 -0.012683008 -0.011355161 -389.36119 0 Loop time of 0.577659 on 1 procs for 519 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 = -389.360725566 -389.361191459 -389.361191459 Force two-norm initial, final = 0.209035 2.58595e-05 Force max component initial, final = 0.139674 1.52948e-05 Final line search alpha, max atom move = 1 1.52948e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50179 | 0.50179 | 0.50179 | 0.0 | 86.87 Neigh | 0.0077531 | 0.0077531 | 0.0077531 | 0.0 | 1.34 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 2.80 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.05126 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580691 -389.38492 -389.38492 -61.15578 -94.718332 31.86139 -120.6104 -389.38492 0 1580700 -389.38515 -389.38515 57.146455 71.019159 34.604982 65.815223 -389.38515 0 1580800 -389.38525 -389.38525 -6.9703237 -6.1191977 -8.2884558 -6.5033177 -389.38525 0 1580900 -389.38525 -389.38525 0.18811725 0.087239188 0.061496302 0.41561627 -389.38525 0 1581000 -389.38525 -389.38525 0.10458742 0.15859443 0.043977757 0.11119007 -389.38525 0 1581100 -389.38525 -389.38525 0.0032375329 0.00469436 0.0019491616 0.0030690773 -389.38525 0 1581200 -389.38525 -389.38525 4.3102437e-09 -1.6965223e-07 -7.1691635e-08 2.5427459e-07 -389.38525 0 1581300 -389.38525 -389.38525 -3.16181e-09 1.6715022e-09 -3.056716e-09 -8.1002162e-09 -389.38525 0 1581374 -389.38525 -389.38525 -9.4294622e-10 -2.2769685e-09 -1.1905415e-09 6.3867134e-10 -389.38525 0 Loop time of 0.734632 on 1 procs for 683 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 = -389.384919722 -389.385252423 -389.385252423 Force two-norm initial, final = 0.195955 6.23373e-12 Force max component initial, final = 0.145467 2.74617e-12 Final line search alpha, max atom move = 1 2.74617e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63203 | 0.63203 | 0.63203 | 0.0 | 86.03 Neigh | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.39 Comm | 0.020406 | 0.020406 | 0.020406 | 0.0 | 2.78 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.09 Other | | 0.06383 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1581374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581374 -389.40078 -389.40078 -46.845996 -68.685727 33.787243 -105.6395 -389.40078 0 1581400 -389.40093 -389.40093 -0.511 0.11289705 -1.2506904 -0.39520662 -389.40093 0 1581500 -389.40094 -389.40094 0.61746667 1.1725405 0.17302148 0.50683805 -389.40094 0 1581600 -389.40094 -389.40094 0.4799503 1.1762229 -0.063896845 0.32752487 -389.40094 0 1581700 -389.40094 -389.40094 0.27125032 0.56017196 0.17367642 0.079902587 -389.40094 0 1581800 -389.40094 -389.40094 0.089020227 -0.017106285 0.34835103 -0.064184065 -389.40094 0 1581900 -389.40094 -389.40094 -0.013128848 -0.13272546 0.094894 -0.0015550851 -389.40094 0 1582000 -389.40094 -389.40094 -0.020870984 -0.091570802 0.017956771 0.011001077 -389.40094 0 1582100 -389.40094 -389.40094 0.10778771 0.11004286 0.11255947 0.1007608 -389.40094 0 1582200 -389.40094 -389.40094 -0.00069626527 -0.00066843772 -0.00073584249 -0.00068451561 -389.40094 0 1582300 -389.40094 -389.40094 3.9383925e-06 3.6167682e-06 4.1883839e-06 4.0100252e-06 -389.40094 0 1582400 -389.40094 -389.40094 -3.2939597e-08 -6.0333786e-08 -2.5598682e-08 -1.2886323e-08 -389.40094 0 1582417 -389.40094 -389.40094 3.2548913e-08 1.9495906e-09 2.0086114e-08 7.5611036e-08 -389.40094 0 Loop time of 1.09831 on 1 procs for 1043 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400784761 -389.400943398 -389.400943398 Force two-norm initial, final = 0.160523 9.45148e-11 Force max component initial, final = 0.127396 9.11867e-11 Final line search alpha, max atom move = 1 9.11867e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96346 | 0.96346 | 0.96346 | 0.0 | 87.72 Neigh | 0.0086844 | 0.0086844 | 0.0086844 | 0.0 | 0.79 Comm | 0.029418 | 0.029418 | 0.029418 | 0.0 | 2.68 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.10 Other | | 0.09546 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582417 -389.40436 -389.40436 -23.326759 -40.045959 41.073952 -71.008271 -389.40436 0 1582500 -389.4044 -389.4044 -9.2539576 -10.258915 -7.8655452 -9.637413 -389.4044 0 1582600 -389.4044 -389.4044 -0.26380834 -0.28192975 -0.23597081 -0.27352446 -389.4044 0 1582700 -389.4044 -389.4044 0.0030340579 0.0027240661 0.0034834444 0.0028946633 -389.4044 0 1582800 -389.4044 -389.4044 7.9428315e-07 -2.6551032e-07 4.8833951e-06 -2.2350353e-06 -389.4044 0 1582900 -389.4044 -389.4044 3.8148178e-07 4.6325103e-07 3.1173916e-07 3.6945517e-07 -389.4044 0 1582937 -389.4044 -389.4044 5.4322506e-08 5.7943989e-08 3.8424145e-08 6.6599383e-08 -389.4044 0 Loop time of 0.549414 on 1 procs for 520 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 = -389.404363594 -389.404397073 -389.404397073 Force two-norm initial, final = 0.110393 1.17877e-10 Force max component initial, final = 0.0856253 8.03127e-11 Final line search alpha, max atom move = 1 8.03127e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47755 | 0.47755 | 0.47755 | 0.0 | 86.92 Neigh | 0.0083263 | 0.0083263 | 0.0083263 | 0.0 | 1.52 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 2.72 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.10 Other | | 0.04794 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1582937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582937 -389.39251 -389.39251 6.0231437 -16.601884 53.485669 -18.814353 -389.39251 0 1583000 -389.39258 -389.39258 0.35445854 0.15007482 0.42746469 0.4858361 -389.39258 0 1583100 -389.39258 -389.39258 0.13524773 0.20804102 -0.0079639757 0.20566615 -389.39258 0 1583200 -389.39258 -389.39258 0.049588163 0.054148929 0.049578053 0.045037505 -389.39258 0 1583300 -389.39258 -389.39258 0.00017905051 0.000489459 -0.0010178605 0.001065553 -389.39258 0 1583400 -389.39258 -389.39258 -0.00017895531 -0.00035153967 2.8551508e-05 -0.00021387777 -389.39258 0 1583500 -389.39258 -389.39258 -1.5633502e-07 6.6689217e-07 -1.1392503e-06 3.353098e-09 -389.39258 0 1583600 -389.39258 -389.39258 1.4396683e-08 2.3445517e-08 1.5274482e-08 4.4700484e-09 -389.39258 0 1583660 -389.39258 -389.39258 -3.8696309e-09 -2.8945064e-09 -1.4076346e-09 -7.3067517e-09 -389.39258 0 Loop time of 0.782983 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392514064 -389.392578389 -389.392578389 Force two-norm initial, final = 0.0771937 1.05265e-11 Force max component initial, final = 0.0644931 8.81089e-12 Final line search alpha, max atom move = 1 8.81089e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68788 | 0.68788 | 0.68788 | 0.0 | 87.85 Neigh | 0.0038869 | 0.0038869 | 0.0038869 | 0.0 | 0.50 Comm | 0.021063 | 0.021063 | 0.021063 | 0.0 | 2.69 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.10 Other | | 0.06923 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1583660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583660 -389.36352 -389.36352 40.265648 1.0199359 70.104366 49.672642 -389.36352 0 1583700 -389.36388 -389.36388 -2.1936485 -2.1236343 -2.309649 -2.1476621 -389.36388 0 1583800 -389.36389 -389.36389 0.050507336 0.038695865 -0.00095454399 0.11378069 -389.36389 0 1583900 -389.36389 -389.36389 0.0010679321 0.051722591 -0.014893946 -0.033624849 -389.36389 0 1583932 -389.36389 -389.36389 0.014750714 0.018690207 0.0139018 0.011660135 -389.36389 0 Loop time of 0.299529 on 1 procs for 272 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363522804 -389.363886134 -389.363886134 Force two-norm initial, final = 0.122557 3.15207e-05 Force max component initial, final = 0.0845331 2.25404e-05 Final line search alpha, max atom move = 1 2.25404e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26136 | 0.26136 | 0.26136 | 0.0 | 87.26 Neigh | 0.0031905 | 0.0031905 | 0.0031905 | 0.0 | 1.07 Comm | 0.0081499 | 0.0081499 | 0.0081499 | 0.0 | 2.72 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.10 Other | | 0.02647 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1583932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583932 -389.31765 -389.31765 82.676297 22.707618 89.485687 135.83559 -389.31765 0 1584000 -389.3187 -389.3187 -2.3202231 -5.3568305 -1.8500298 0.24619102 -389.3187 0 1584100 -389.31871 -389.31871 -0.36580111 -0.21435696 -0.35703539 -0.52601097 -389.31871 0 1584200 -389.31871 -389.31871 -0.32027824 -0.13624746 -0.22569598 -0.59889128 -389.31871 0 1584300 -389.31871 -389.31871 0.00047166173 -0.0076499569 -0.003416722 0.012481664 -389.31871 0 1584400 -389.31871 -389.31871 -0.00027539049 0.00015414876 0.00035784318 -0.0013381634 -389.31871 0 1584431 -389.31871 -389.31871 -0.0033801653 -0.0034224185 -0.0040947528 -0.0026233246 -389.31871 0 Loop time of 0.548535 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317651478 -389.318711504 -389.318711504 Force two-norm initial, final = 0.223683 7.18035e-06 Force max component initial, final = 0.163806 4.93819e-06 Final line search alpha, max atom move = 1 4.93819e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47282 | 0.47282 | 0.47282 | 0.0 | 86.20 Neigh | 0.012349 | 0.012349 | 0.012349 | 0.0 | 2.25 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 2.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.04771 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584431 -389.25757 -389.25757 135.13296 59.878809 109.44785 236.07222 -389.25757 0 1584500 -389.2598 -389.2598 9.0715459 9.5916681 12.565938 5.0570312 -389.2598 0 1584600 -389.25985 -389.25985 0.75745909 0.90686233 1.1337697 0.2317452 -389.25985 0 1584700 -389.25985 -389.25985 0.9658192 1.9299404 1.0095977 -0.042080552 -389.25985 0 1584800 -389.25985 -389.25985 -0.0089327061 0.16622828 -0.034213021 -0.15881338 -389.25985 0 1584900 -389.25985 -389.25985 4.4389165e-05 -0.0028600911 0.00087848777 0.0021147708 -389.25985 0 1585000 -389.25985 -389.25985 -3.381106e-05 0.00091123528 -0.00038320437 -0.00062946408 -389.25985 0 1585075 -389.25985 -389.25985 -1.2960278e-05 -5.0608766e-05 -6.2401101e-07 1.2351942e-05 -389.25985 0 Loop time of 0.705656 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 = -389.25757004 -389.25985443 -389.25985443 Force two-norm initial, final = 0.352368 6.75961e-08 Force max component initial, final = 0.284732 6.10667e-08 Final line search alpha, max atom move = 1 6.10667e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 84.03 Neigh | 0.033405 | 0.033405 | 0.033405 | 0.0 | 4.73 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 2.84 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.09 Other | | 0.05844 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1585075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585075 -389.18873 -389.18873 193.46853 111.0712 127.17681 342.15757 -389.18873 0 1585100 -389.19234 -389.19234 -93.553631 -113.41241 -155.08462 -12.163855 -389.19234 0 1585200 -389.19281 -389.19281 7.0908648 11.276855 3.4021332 6.593606 -389.19281 0 1585300 -389.19281 -389.19281 0.75604521 1.6970243 0.7844522 -0.21334091 -389.19281 0 1585400 -389.19282 -389.19282 -0.068388554 -0.093481796 0.036854328 -0.14853819 -389.19282 0 1585500 -389.19282 -389.19282 0.0010073184 0.0010268802 0.0009718796 0.0010231954 -389.19282 0 1585600 -389.19282 -389.19282 9.4556603e-08 4.7353127e-06 -1.6517665e-06 -2.7998764e-06 -389.19282 0 1585700 -389.19282 -389.19282 2.8710504e-08 3.939333e-08 1.9122526e-08 2.7615656e-08 -389.19282 0 1585800 -389.19282 -389.19282 4.3475431e-09 2.350498e-09 2.79628e-09 7.8958515e-09 -389.19282 0 1585853 -389.19282 -389.19282 -4.4544121e-09 -1.8172325e-08 3.4749168e-09 1.3341713e-09 -389.19282 0 Loop time of 0.900045 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 = -389.188733423 -389.1928159 -389.1928159 Force two-norm initial, final = 0.493954 2.31476e-11 Force max component initial, final = 0.412805 2.19372e-11 Final line search alpha, max atom move = 1 2.19372e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75321 | 0.75321 | 0.75321 | 0.0 | 83.69 Neigh | 0.043385 | 0.043385 | 0.043385 | 0.0 | 4.82 Comm | 0.02587 | 0.02587 | 0.02587 | 0.0 | 2.87 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.10 Other | | 0.07655 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1585853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585853 -389.11912 -389.11912 251.54781 171.81653 139.35987 443.46703 -389.11912 0 1585900 -389.12505 -389.12505 1.0419261 2.6435203 5.3578407 -4.8755827 -389.12505 0 1586000 -389.12541 -389.12541 -0.35360766 0.78326483 -0.5269526 -1.3171352 -389.12541 0 1586100 -389.12543 -389.12543 0.5821199 -0.63529219 1.9142154 0.46743653 -389.12543 0 1586200 -389.12543 -389.12543 0.47455453 1.4781638 0.15670577 -0.21120597 -389.12543 0 1586300 -389.12543 -389.12543 -0.66647863 -0.77979241 -0.65317708 -0.56646641 -389.12543 0 1586400 -389.12543 -389.12543 -0.055344087 -0.056204434 -0.055679472 -0.054148356 -389.12543 0 1586500 -389.12543 -389.12543 -0.029328384 -0.027223469 -0.028369573 -0.032392111 -389.12543 0 1586600 -389.12543 -389.12543 -0.012445086 -0.011959427 -0.014345231 -0.0110306 -389.12543 0 1586700 -389.12543 -389.12543 -1.1010566e-07 -4.4767995e-06 -5.9622532e-07 4.7427078e-06 -389.12543 0 1586800 -389.12543 -389.12543 2.4445658e-08 6.0920662e-09 3.308254e-08 3.4162368e-08 -389.12543 0 1586829 -389.12543 -389.12543 -5.6750462e-10 -2.6351395e-09 5.1836678e-09 -4.2510421e-09 -389.12543 0 Loop time of 1.10405 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 = -389.119117556 -389.125428447 -389.125428447 Force two-norm initial, final = 0.633307 9.23261e-12 Force max component initial, final = 0.535268 6.25994e-12 Final line search alpha, max atom move = 1 6.25994e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92615 | 0.92615 | 0.92615 | 0.0 | 83.89 Neigh | 0.052448 | 0.052448 | 0.052448 | 0.0 | 4.75 Comm | 0.031737 | 0.031737 | 0.031737 | 0.0 | 2.87 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.09 Other | | 0.09247 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1586829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586829 -389.05803 -389.05803 301.83323 235.6637 142.85982 526.97617 -389.05803 0 1586900 -389.06616 -389.06616 14.338572 59.687936 -9.4124898 -7.2597306 -389.06616 0 1587000 -389.0665 -389.0665 3.3460682 4.0981396 0.5000244 5.4400405 -389.0665 0 1587100 -389.06651 -389.06651 3.8828742 4.4072656 7.2152708 0.026086213 -389.06651 0 1587200 -389.06652 -389.06652 -0.26126695 -0.63987485 0.29917196 -0.44309794 -389.06652 0 1587300 -389.06652 -389.06652 0.076711805 0.22375358 0.043104084 -0.036722245 -389.06652 0 1587400 -389.06652 -389.06652 0.039270778 0.016862497 0.1425896 -0.041639764 -389.06652 0 1587500 -389.06652 -389.06652 0.0079821569 -0.016720062 0.017981493 0.022685039 -389.06652 0 1587600 -389.06652 -389.06652 5.9699386e-07 3.2561473e-05 -1.0001361e-05 -2.0769131e-05 -389.06652 0 1587652 -389.06652 -389.06652 2.523622e-06 4.0210526e-05 -5.5336866e-05 2.2697205e-05 -389.06652 0 Loop time of 0.91257 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058028829 -389.066519862 -389.066519862 Force two-norm initial, final = 0.752629 8.74542e-08 Force max component initial, final = 0.636449 6.68821e-08 Final line search alpha, max atom move = 1 6.68821e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7738 | 0.7738 | 0.7738 | 0.0 | 84.79 Neigh | 0.033899 | 0.033899 | 0.033899 | 0.0 | 3.71 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 2.85 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.09 Other | | 0.07785 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1587652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587652 -389.01374 -389.01374 335.1319 292.15631 135.5886 577.65078 -389.01374 0 1587700 -389.02243 -389.02243 52.764139 49.394088 45.747917 63.150412 -389.02243 0 1587800 -389.02348 -389.02348 1.4420054 0.7722955 2.0816914 1.4720293 -389.02348 0 1587900 -389.02349 -389.02349 -1.8274107 -1.7297795 -1.1001148 -2.6523378 -389.02349 0 1588000 -389.02349 -389.02349 -0.56532458 -0.45908625 -0.35565061 -0.88123688 -389.02349 0 1588100 -389.02349 -389.02349 -0.0076968827 0.042510736 0.00020771824 -0.065809102 -389.02349 0 1588200 -389.02349 -389.02349 -4.2231735e-05 0.00046137662 9.0430207e-05 -0.00067850203 -389.02349 0 1588300 -389.02349 -389.02349 5.0121772e-05 -0.00013688707 0.00022748017 5.9772223e-05 -389.02349 0 1588400 -389.02349 -389.02349 4.3160478e-07 -4.5251606e-06 -2.0830316e-06 7.9030066e-06 -389.02349 0 1588500 -389.02349 -389.02349 1.2932891e-08 3.0549724e-08 3.3638096e-08 -2.5389149e-08 -389.02349 0 1588600 -389.02349 -389.02349 9.8287705e-10 5.0733665e-09 -5.4330734e-10 -1.581428e-09 -389.02349 0 1588620 -389.02349 -389.02349 -6.0557132e-09 -5.6481595e-09 -6.2043415e-09 -6.3146384e-09 -389.02349 0 Loop time of 1.11435 on 1 procs for 968 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 = -389.013738752 -389.023492243 -389.023492243 Force two-norm initial, final = 0.83068 1.5206e-11 Force max component initial, final = 0.698186 7.6322e-12 Final line search alpha, max atom move = 1 7.6322e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92741 | 0.92741 | 0.92741 | 0.0 | 83.22 Neigh | 0.05894 | 0.05894 | 0.05894 | 0.0 | 5.29 Comm | 0.032469 | 0.032469 | 0.032469 | 0.0 | 2.91 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.10 Other | | 0.09425 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1588620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588620 -388.99029 -388.99029 343.20689 328.90492 118.07396 582.64179 -388.99029 0 1588700 -388.99942 -388.99942 -73.244608 -86.16797 -63.251093 -70.31476 -388.99942 0 1588800 -388.99957 -388.99957 0.97217628 -0.91797814 1.2526768 2.5818302 -388.99957 0 1588900 -388.99958 -388.99958 1.1617694 1.7095202 0.32111118 1.4546768 -388.99958 0 1589000 -388.99958 -388.99958 -1.5323137 -1.6120325 -1.3914079 -1.5935006 -388.99958 0 1589100 -388.99958 -388.99958 -0.19227436 -0.31677273 -0.19045796 -0.06959239 -388.99958 0 1589200 -388.99958 -388.99958 0.011971065 -0.0016716109 0.028864051 0.0087207563 -388.99958 0 1589224 -388.99958 -388.99958 -0.0009818942 -0.0066219122 0.0057867394 -0.0021105097 -388.99958 0 Loop time of 0.70349 on 1 procs for 604 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990293193 -388.999576027 -388.999576027 Force two-norm initial, final = 0.848146 1.3626e-05 Force max component initial, final = 0.704834 8.01647e-06 Final line search alpha, max atom move = 1 8.01647e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57322 | 0.57322 | 0.57322 | 0.0 | 81.48 Neigh | 0.050658 | 0.050658 | 0.050658 | 0.0 | 7.20 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 3.00 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.09 Other | | 0.05773 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1589224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589224 -388.98555 -388.98555 322.91034 336.06348 93.836155 538.83139 -388.98555 0 1589300 -388.99264 -388.99264 63.194944 75.097364 100.05246 14.435004 -388.99264 0 1589400 -388.99276 -388.99276 -2.6643201e-05 1.014414 -0.16444722 -0.85004669 -388.99276 0 1589500 -388.99276 -388.99276 -0.59743583 -0.36393636 -0.72410124 -0.70426989 -388.99276 0 1589600 -388.99276 -388.99276 0.036391509 -0.10853044 0.19129249 0.026412472 -388.99276 0 1589700 -388.99276 -388.99276 -0.087217025 -0.050163651 -0.14250319 -0.068984236 -388.99276 0 1589800 -388.99276 -388.99276 0.0048772282 0.0048633021 0.0040834293 0.0056849533 -388.99276 0 1589900 -388.99276 -388.99276 4.1313463e-06 3.2083927e-06 5.6682222e-06 3.517424e-06 -388.99276 0 1590000 -388.99276 -388.99276 -8.7019615e-07 -1.3454563e-06 -4.9504093e-07 -7.7009117e-07 -388.99276 0 1590100 -388.99276 -388.99276 1.8114087e-08 1.9174174e-08 2.2687338e-08 1.248075e-08 -388.99276 0 1590111 -388.99276 -388.99276 -6.7531398e-09 -1.0352309e-08 -3.5804722e-09 -6.3266377e-09 -388.99276 0 Loop time of 0.981357 on 1 procs for 887 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 = -388.985550351 -388.992759211 -388.992759211 Force two-norm initial, final = 0.797582 1.87325e-11 Force max component initial, final = 0.652408 1.25415e-11 Final line search alpha, max atom move = 1 1.25415e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82917 | 0.82917 | 0.82917 | 0.0 | 84.49 Neigh | 0.038452 | 0.038452 | 0.038452 | 0.0 | 3.92 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 2.89 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.09 Other | | 0.08426 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1590111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590111 -388.99291 -388.99291 278.14496 311.19987 67.397608 455.83739 -388.99291 0 1590200 -388.99743 -388.99743 -1.8092112 -25.674424 8.4664586 11.780332 -388.99743 0 1590300 -388.99751 -388.99751 0.38632729 -2.9733319 2.6406086 1.4917052 -388.99751 0 1590400 -388.99751 -388.99751 -0.013735673 -0.10723179 0.12309611 -0.057071334 -388.99751 0 1590500 -388.99751 -388.99751 0.0017068751 0.0017741257 0.0017187886 0.001627711 -388.99751 0 1590600 -388.99751 -388.99751 4.9491382e-08 -4.994669e-07 6.2183545e-07 2.6105599e-08 -388.99751 0 1590662 -388.99751 -388.99751 4.4735332e-09 1.1413468e-08 3.118116e-09 -1.1109841e-09 -388.99751 0 Loop time of 0.641739 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992906636 -388.997513262 -388.997513262 Force two-norm initial, final = 0.688431 2.56289e-11 Force max component initial, final = 0.552348 1.38354e-11 Final line search alpha, max atom move = 1 1.38354e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52576 | 0.52576 | 0.52576 | 0.0 | 81.93 Neigh | 0.042214 | 0.042214 | 0.042214 | 0.0 | 6.58 Comm | 0.019157 | 0.019157 | 0.019157 | 0.0 | 2.99 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.05391 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 81 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 : 1590662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590662 -389.00512 -389.00512 216.58274 259.3819 41.89454 348.47179 -389.00512 0 1590700 -389.00735 -389.00735 -60.664031 -79.741947 -42.28369 -59.966457 -389.00735 0 1590800 -389.00754 -389.00754 0.96485484 0.84958753 1.0925898 0.95238715 -389.00754 0 1590900 -389.00755 -389.00755 0.057652241 -0.41946354 0.2405458 0.35187446 -389.00755 0 1591000 -389.00755 -389.00755 0.024762446 0.066941312 0.069532228 -0.062186202 -389.00755 0 1591100 -389.00755 -389.00755 -0.050385655 -0.043051101 -0.059749346 -0.048356517 -389.00755 0 1591200 -389.00755 -389.00755 -0.00264536 -0.0029213003 -0.0024071827 -0.002607597 -389.00755 0 1591243 -389.00755 -389.00755 0.0012253782 0.00097406225 0.0016387401 0.0010633321 -389.00755 0 Loop time of 0.661326 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005122022 -389.007548691 -389.007548691 Force two-norm initial, final = 0.539021 2.76223e-06 Force max component initial, final = 0.422508 1.98812e-06 Final line search alpha, max atom move = 1 1.98812e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55957 | 0.55957 | 0.55957 | 0.0 | 84.61 Neigh | 0.025147 | 0.025147 | 0.025147 | 0.0 | 3.80 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 2.85 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.09 Other | | 0.05704 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1591243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591243 -389.01662 -389.01662 147.03582 189.90812 18.66463 232.53472 -389.01662 0 1591300 -389.01755 -389.01755 -6.8924928 -12.616632 -7.2273639 -0.83348221 -389.01755 0 1591400 -389.01762 -389.01762 -2.6935443 -2.4268267 -3.3442992 -2.3095071 -389.01762 0 1591500 -389.01762 -389.01762 -0.033131106 0.49348088 -0.2867602 -0.306114 -389.01762 0 1591600 -389.01762 -389.01762 0.00095710011 0.015436062 -0.0071172514 -0.0054475104 -389.01762 0 1591700 -389.01762 -389.01762 3.93613e-06 1.397867e-06 6.0066564e-06 4.4038666e-06 -389.01762 0 1591800 -389.01762 -389.01762 1.8950218e-09 8.4077877e-09 -1.6592111e-09 -1.0635113e-09 -389.01762 0 1591837 -389.01762 -389.01762 -4.4772989e-09 -6.1199686e-09 -6.1341001e-09 -1.1778278e-09 -389.01762 0 Loop time of 0.653831 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01662366 -389.017624507 -389.017624507 Force two-norm initial, final = 0.370824 1.29906e-11 Force max component initial, final = 0.282061 7.44362e-12 Final line search alpha, max atom move = 1 7.44362e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55207 | 0.55207 | 0.55207 | 0.0 | 84.44 Neigh | 0.025632 | 0.025632 | 0.025632 | 0.0 | 3.92 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 2.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.10 Other | | 0.05658 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 54 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 : 1591837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591837 -389.02395 -389.02395 75.132262 111.01731 -2.1846086 116.56408 -389.02395 0 1591900 -389.02418 -389.02418 -1.8910537 -3.6765977 -0.34371073 -1.6528526 -389.02418 0 1592000 -389.02419 -389.02419 -2.7807493 -4.3730789 -2.6032185 -1.3659503 -389.02419 0 1592100 -389.02419 -389.02419 -2.259234 -0.63597688 -3.2592067 -2.8825185 -389.02419 0 1592200 -389.02419 -389.02419 -3.4485252 -6.1303754 -1.9438985 -2.2713016 -389.02419 0 1592300 -389.02419 -389.02419 0.75305079 0.30014555 0.85821404 1.1007928 -389.02419 0 1592400 -389.02419 -389.02419 -0.075639932 -0.12971683 0.1665992 -0.26380217 -389.02419 0 1592500 -389.02419 -389.02419 -0.016752473 -0.015991651 -0.10981865 0.075552878 -389.02419 0 1592590 -389.02419 -389.02419 -0.00080455235 -0.00051202506 -0.00023719347 -0.0016644385 -389.02419 0 Loop time of 0.807304 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023951717 -389.024192845 -389.024192845 Force two-norm initial, final = 0.197985 2.51089e-06 Force max component initial, final = 0.141429 2.01952e-06 Final line search alpha, max atom move = 1 2.01952e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69987 | 0.69987 | 0.69987 | 0.0 | 86.69 Neigh | 0.013385 | 0.013385 | 0.013385 | 0.0 | 1.66 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.75 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.10 Other | | 0.07087 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1592590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592590 -389.02538 -389.02538 4.4449213 29.717081 -21.099849 4.7175319 -389.02538 0 1592600 -389.02538 -389.02538 -0.03971578 -0.022394772 -0.067435698 -0.029316869 -389.02538 0 1592700 -389.02538 -389.02538 -0.024230759 -0.028230029 -0.019816264 -0.024645983 -389.02538 0 1592800 -389.02538 -389.02538 1.6225716e-05 -1.0581705e-07 3.13498e-05 1.7433166e-05 -389.02538 0 1592876 -389.02538 -389.02538 -9.9228698e-08 3.1809921e-07 1.0400022e-07 -7.1978553e-07 -389.02538 0 Loop time of 0.298223 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 = -389.025381516 -389.025383004 -389.025383004 Force two-norm initial, final = 0.0446021 2.69236e-09 Force max component initial, final = 0.0360612 8.73451e-10 Final line search alpha, max atom move = 1 8.73451e-10 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26301 | 0.26301 | 0.26301 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080721 | 0.0080721 | 0.0080721 | 0.0 | 2.71 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.10 Other | | 0.02679 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19409 ave 19409 max 19409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19409 Ave neighs/atom = 167.319 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 : 1592876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592876 -389.02074 -389.02074 -64.515481 -51.150911 -39.388225 -103.00731 -389.02074 0 1592900 -389.0209 -389.0209 -4.9027594 -7.8335438 -13.949113 7.0743789 -389.0209 0 1593000 -389.02094 -389.02094 0.25130524 0.45632498 0.1652595 0.13233125 -389.02094 0 1593100 -389.02094 -389.02094 -0.020143111 0.01039399 0.0072702048 -0.078093529 -389.02094 0 1593200 -389.02094 -389.02094 0.0083552944 0.0071662552 -0.0048996633 0.022799291 -389.02094 0 1593300 -389.02094 -389.02094 -0.0005908589 -0.0017651367 -0.00035839984 0.00035095981 -389.02094 0 1593364 -389.02094 -389.02094 -8.4959919e-05 -0.0021898054 0.0021449855 -0.00021005993 -389.02094 0 Loop time of 0.542485 on 1 procs for 488 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 = -389.020739055 -389.020937151 -389.020937151 Force two-norm initial, final = 0.150491 5.01678e-06 Force max component initial, final = 0.124998 2.65702e-06 Final line search alpha, max atom move = 1 2.65702e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 85.88 Neigh | 0.012549 | 0.012549 | 0.012549 | 0.0 | 2.31 Comm | 0.015282 | 0.015282 | 0.015282 | 0.0 | 2.82 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.10 Other | | 0.04816 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 1593364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593364 -389.01132 -389.01132 -132.32737 -130.15642 -58.146552 -208.67913 -389.01132 0 1593400 -389.01208 -389.01208 2.4677774 -11.004487 -1.3326659 19.740485 -389.01208 0 1593500 -389.01217 -389.01217 -0.77589601 -0.22850253 -1.0163304 -1.0828551 -389.01217 0 1593600 -389.01217 -389.01217 -0.27241996 0.062550865 -0.83932835 -0.040482409 -389.01217 0 1593700 -389.01217 -389.01217 -0.078753494 -0.11141421 -0.23784011 0.11299384 -389.01217 0 1593790 -389.01217 -389.01217 -0.0050115441 0.0032679122 -0.0051116293 -0.013190915 -389.01217 0 Loop time of 0.483863 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011322189 -389.012173356 -389.012173356 Force two-norm initial, final = 0.312522 2.33453e-05 Force max component initial, final = 0.2532 1.60049e-05 Final line search alpha, max atom move = 1 1.60049e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39617 | 0.39617 | 0.39617 | 0.0 | 81.88 Neigh | 0.031859 | 0.031859 | 0.031859 | 0.0 | 6.58 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 2.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.10 Other | | 0.04081 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1593790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593790 -389.00002 -389.00002 -198.61343 -203.40019 -77.72947 -314.71064 -389.00002 0 1593800 -389.00143 -389.00143 -123.09664 -180.41264 -100.13692 -88.740362 -389.00143 0 1593900 -389.00209 -389.00209 -4.6058356 -8.5142911 -0.8973144 -4.4059012 -389.00209 0 1594000 -389.0021 -389.0021 0.1994473 0.2928168 0.10648309 0.19904201 -389.0021 0 1594100 -389.0021 -389.0021 0.49624293 0.55114439 0.94629275 -0.0087083583 -389.0021 0 1594200 -389.0021 -389.0021 0.030008583 0.010522667 -0.018997643 0.098500726 -389.0021 0 1594300 -389.0021 -389.0021 -0.0025847028 0.0033741545 -0.035041096 0.023912833 -389.0021 0 1594400 -389.0021 -389.0021 -0.015926205 0.0095181711 -0.018777665 -0.038519122 -389.0021 0 1594500 -389.0021 -389.0021 0.013241127 0.03936435 -0.018082915 0.018441945 -389.0021 0 1594526 -389.0021 -389.0021 0.03462937 0.03929617 0.039879416 0.024712524 -389.0021 0 Loop time of 0.779897 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 = -389.000021492 -389.002103508 -389.002103508 Force two-norm initial, final = 0.473255 7.46784e-05 Force max component initial, final = 0.381756 4.83514e-05 Final line search alpha, max atom move = 1 4.83514e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6693 | 0.6693 | 0.6693 | 0.0 | 85.82 Neigh | 0.020071 | 0.020071 | 0.020071 | 0.0 | 2.57 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 2.81 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.06766 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 37 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 : 1594526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594526 -388.99157 -388.99157 -263.15808 -267.40885 -98.917259 -423.14814 -388.99157 0 1594600 -388.99546 -388.99546 2.7280405 0.061112345 5.3075075 2.8155018 -388.99546 0 1594700 -388.99566 -388.99566 -0.96462164 -2.1728473 -0.023886302 -0.69713137 -388.99566 0 1594800 -388.99566 -388.99566 -0.5034646 0.1298835 -0.35081493 -1.2894624 -388.99566 0 1594900 -388.99566 -388.99566 0.05239094 0.4571511 -0.22224897 -0.077729318 -388.99566 0 1595000 -388.99566 -388.99566 0.0087346434 0.0072234754 -0.0077084009 0.026688856 -388.99566 0 1595073 -388.99566 -388.99566 -0.00014818423 2.2624181e-05 -0.00045647174 -1.0705132e-05 -388.99566 0 Loop time of 0.590778 on 1 procs for 547 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991570201 -388.995660222 -388.995660222 Force two-norm initial, final = 0.631296 5.71481e-06 Force max component initial, final = 0.513085 1.10525e-06 Final line search alpha, max atom move = 1 1.10525e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49132 | 0.49132 | 0.49132 | 0.0 | 83.16 Neigh | 0.031092 | 0.031092 | 0.031092 | 0.0 | 5.26 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 2.98 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.05007 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1595073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595073 -388.99271 -388.99271 -324.74777 -318.13867 -122.55472 -533.54991 -388.99271 0 1595100 -388.99849 -388.99849 -30.691599 5.013757 -35.261543 -61.827011 -388.99849 0 1595200 -388.99968 -388.99968 -0.0030179985 2.7411 -2.8281234 0.077969387 -388.99968 0 1595300 -388.99969 -388.99969 3.0289888 0.75468969 4.5496908 3.7825859 -388.99969 0 1595400 -388.99969 -388.99969 1.0323758 0.36989192 0.44977445 2.2774609 -388.99969 0 1595500 -388.99969 -388.99969 0.10489113 0.095768972 0.10864558 0.11025882 -388.99969 0 1595600 -388.99969 -388.99969 -0.00054542369 -0.00019112232 -0.00035272717 -0.0010924216 -388.99969 0 1595700 -388.99969 -388.99969 -4.4859958e-06 1.7139362e-06 -4.195264e-06 -1.097666e-05 -388.99969 0 1595784 -388.99969 -388.99969 2.1576264e-08 7.0762722e-06 -4.3643245e-06 -2.6472189e-06 -388.99969 0 Loop time of 0.809692 on 1 procs for 711 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 = -388.992705088 -388.999693614 -388.999693614 Force two-norm initial, final = 0.783983 1.135e-08 Force max component initial, final = 0.646569 8.56955e-09 Final line search alpha, max atom move = 1 8.56955e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66954 | 0.66954 | 0.66954 | 0.0 | 82.69 Neigh | 0.046564 | 0.046564 | 0.046564 | 0.0 | 5.75 Comm | 0.024245 | 0.024245 | 0.024245 | 0.0 | 2.99 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.10 Other | | 0.0684 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1595784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595784 -389.0116 -389.0116 -376.27376 -347.47156 -146.24509 -635.10463 -389.0116 0 1595800 -389.01882 -389.01882 -172.79184 -105.30522 -306.36395 -106.70634 -389.01882 0 1595900 -389.02178 -389.02178 -20.518743 -5.1210002 -23.46407 -32.971158 -389.02178 0 1596000 -389.02183 -389.02183 -0.97946033 -0.24581072 -1.6869817 -1.0055886 -389.02183 0 1596100 -389.02183 -389.02183 0.50592893 0.79923505 -0.0037232823 0.72227504 -389.02183 0 1596200 -389.02183 -389.02183 -0.087005654 -0.070029704 -0.12690641 -0.064080852 -389.02183 0 1596300 -389.02183 -389.02183 -0.00010028109 -0.0029881584 0.0052110147 -0.0025236996 -389.02183 0 1596400 -389.02183 -389.02183 0.00021863439 0.00025197303 0.00019910645 0.00020482368 -389.02183 0 1596500 -389.02183 -389.02183 -1.7136438e-08 -1.0377958e-07 1.0858179e-07 -5.6211529e-08 -389.02183 0 1596600 -389.02183 -389.02183 1.0164513e-08 1.5836038e-09 2.5053636e-08 3.8562981e-09 -389.02183 0 1596699 -389.02183 -389.02183 -1.3108157e-08 -1.1380269e-08 5.5018842e-10 -2.8494392e-08 -389.02183 0 Loop time of 0.989101 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 = -389.011603798 -389.021834504 -389.021834504 Force two-norm initial, final = 0.91543 3.92718e-11 Force max component initial, final = 0.769022 3.45036e-11 Final line search alpha, max atom move = 1 3.45036e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83537 | 0.83537 | 0.83537 | 0.0 | 84.46 Neigh | 0.039506 | 0.039506 | 0.039506 | 0.0 | 3.99 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 2.91 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.10 Other | | 0.08424 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1596699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596699 -389.05495 -389.05495 -405.84042 -345.57217 -164.61727 -707.33182 -389.05495 0 1596700 -389.05517 -389.05517 95.801214 139.10672 259.71853 -111.4216 -389.05517 0 1596800 -389.06684 -389.06684 -50.01641 -52.631954 -44.74585 -52.671426 -389.06684 0 1596900 -389.06727 -389.06727 2.9072612 6.1379725 -0.053222681 2.6370338 -389.06727 0 1597000 -389.06727 -389.06727 0.94277012 1.9058571 0.76496888 0.15748435 -389.06727 0 1597100 -389.06728 -389.06728 -0.092094501 -0.12559783 -0.094465767 -0.056219905 -389.06728 0 1597200 -389.06728 -389.06728 -0.071323538 0.12248915 -0.0042412737 -0.33221849 -389.06728 0 1597300 -389.06728 -389.06728 -0.13956804 -0.080504912 -0.098706213 -0.23949301 -389.06728 0 1597400 -389.06728 -389.06728 -0.11323309 -0.21349179 -0.04077064 -0.085436835 -389.06728 0 1597500 -389.06728 -389.06728 0.00012594132 0.0014081928 -0.001008752 -2.1616865e-05 -389.06728 0 1597600 -389.06728 -389.06728 0.00083084242 0.0010098598 0.00068183486 0.00080083261 -389.06728 0 1597700 -389.06728 -389.06728 4.2603603e-07 2.613178e-07 5.882533e-07 4.28537e-07 -389.06728 0 1597800 -389.06728 -389.06728 -2.4446337e-08 5.7729066e-07 -2.5280187e-07 -3.9782781e-07 -389.06728 0 1597900 -389.06728 -389.06728 -1.5870406e-08 -1.2743727e-08 -1.6889463e-08 -1.7978027e-08 -389.06728 0 1598000 -389.06728 -389.06728 5.8787118e-09 8.0961363e-09 7.3141272e-09 2.225872e-09 -389.06728 0 1598032 -389.06728 -389.06728 2.1893736e-09 6.7032521e-09 -1.3097588e-09 1.1746275e-09 -389.06728 0 Loop time of 1.46417 on 1 procs for 1333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054945054 -389.067279367 -389.067279367 Force two-norm initial, final = 0.998129 8.45901e-12 Force max component initial, final = 0.855646 8.10062e-12 Final line search alpha, max atom move = 1 8.10062e-12 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 84.43 Neigh | 0.057325 | 0.057325 | 0.057325 | 0.0 | 3.92 Comm | 0.041856 | 0.041856 | 0.041856 | 0.0 | 2.86 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.02 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.10 Other | | 0.1269 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598032 -389.12321 -389.12321 -404.34626 -309.36106 -171.99558 -731.68215 -389.12321 0 1598100 -389.1344 -389.1344 64.164405 129.87268 62.207973 0.41255971 -389.1344 0 1598200 -389.13529 -389.13529 -6.4082686 -2.373606 -11.170616 -5.6805838 -389.13529 0 1598300 -389.1353 -389.1353 1.3510018 2.7441876 1.7416366 -0.43281876 -389.1353 0 1598400 -389.1353 -389.1353 -0.13971398 0.30029923 0.46054232 -1.1799835 -389.1353 0 1598500 -389.1353 -389.1353 0.24368894 0.14246305 0.41817111 0.17043266 -389.1353 0 1598600 -389.1353 -389.1353 0.0014570919 0.0016770717 0.00075594931 0.0019382546 -389.1353 0 1598700 -389.1353 -389.1353 -1.8986665e-05 0.00011820387 -6.0889061e-05 -0.0001142748 -389.1353 0 1598800 -389.1353 -389.1353 -9.8054003e-08 -1.0105077e-07 -7.794469e-08 -1.1516655e-07 -389.1353 0 1598830 -389.1353 -389.1353 -1.0312316e-07 8.6306459e-09 -1.6057252e-07 -1.5742761e-07 -389.1353 0 Loop time of 0.885616 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123208064 -389.135303641 -389.135303641 Force two-norm initial, final = 1.00997 2.73432e-10 Force max component initial, final = 0.884181 1.93839e-10 Final line search alpha, max atom move = 1 1.93839e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73962 | 0.73962 | 0.73962 | 0.0 | 83.51 Neigh | 0.043046 | 0.043046 | 0.043046 | 0.0 | 4.86 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 2.93 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.10 Other | | 0.076 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1598830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598830 -389.20898 -389.20898 -373.12867 -250.01426 -165.70858 -703.66315 -389.20898 0 1598900 -389.21849 -389.21849 64.267703 99.403067 2.9331391 90.466905 -389.21849 0 1599000 -389.21889 -389.21889 1.2519741 0.23697053 1.3229251 2.1960267 -389.21889 0 1599100 -389.21889 -389.21889 1.0800376 1.76202 1.6356825 -0.1575897 -389.21889 0 1599200 -389.2189 -389.2189 0.031105126 0.18938905 0.00028664099 -0.096360316 -389.2189 0 1599300 -389.2189 -389.2189 -0.022883857 -0.027107399 -0.017529208 -0.024014965 -389.2189 0 1599400 -389.2189 -389.2189 -0.00066506903 0.00059390382 -0.0012549583 -0.0013341526 -389.2189 0 1599500 -389.2189 -389.2189 -3.7543945e-06 -3.0753578e-06 -4.3570418e-06 -3.8307839e-06 -389.2189 0 1599600 -389.2189 -389.2189 -2.3003477e-08 -3.1259839e-08 -8.7259218e-10 -3.6878e-08 -389.2189 0 1599622 -389.2189 -389.2189 -5.5308061e-09 -5.9404553e-09 9.4554266e-09 -2.010739e-08 -389.2189 0 Loop time of 0.903164 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208980956 -389.218896882 -389.218896882 Force two-norm initial, final = 0.951219 3.77529e-11 Force max component initial, final = 0.849495 2.42788e-11 Final line search alpha, max atom move = 1 2.42788e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74242 | 0.74242 | 0.74242 | 0.0 | 82.20 Neigh | 0.055337 | 0.055337 | 0.055337 | 0.0 | 6.13 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 2.99 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.10 Other | | 0.07736 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 113 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 : 1599622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599622 -389.3006 -389.3006 -322.75349 -186.30512 -147.51594 -634.43941 -389.3006 0 1599700 -389.30747 -389.30747 -28.136613 -63.987725 2.7675529 -23.189666 -389.30747 0 1599800 -389.30767 -389.30767 -2.3087464 -2.481956 -0.75530815 -3.688975 -389.30767 0 1599900 -389.30767 -389.30767 0.27757838 0.92611143 0.61846027 -0.71183656 -389.30767 0 1600000 -389.30767 -389.30767 0.1146006 -0.073478813 -0.024141561 0.44142216 -389.30767 0 1600100 -389.30767 -389.30767 -0.0093929039 -0.0019875806 -0.008310858 -0.017880273 -389.30767 0 1600200 -389.30767 -389.30767 -1.9285441e-05 0.00015877173 -0.00033375151 0.00011712346 -389.30767 0 1600300 -389.30767 -389.30767 -2.0885599e-06 -2.087814e-06 -2.2308115e-06 -1.9470541e-06 -389.30767 0 1600400 -389.30767 -389.30767 6.0200067e-08 4.814055e-08 6.9585559e-08 6.2874091e-08 -389.30767 0 1600496 -389.30767 -389.30767 -2.5377604e-09 -8.8230977e-09 4.3165086e-09 -3.1066922e-09 -389.30767 0 Loop time of 0.953612 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300600704 -389.307674432 -389.307674432 Force two-norm initial, final = 0.842381 1.37603e-11 Force max component initial, final = 0.765303 1.06343e-11 Final line search alpha, max atom move = 1 1.06343e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79691 | 0.79691 | 0.79691 | 0.0 | 83.57 Neigh | 0.045072 | 0.045072 | 0.045072 | 0.0 | 4.73 Comm | 0.028135 | 0.028135 | 0.028135 | 0.0 | 2.95 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.10 Other | | 0.08237 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1600496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600496 -389.38672 -389.38672 -265.28391 -133.93905 -121.48327 -540.42941 -389.38672 0 1600500 -389.38796 -389.38796 -442.4702 -725.92976 -713.99173 112.5109 -389.38796 0 1600600 -389.39114 -389.39114 -17.606585 -29.571788 -32.417325 9.1693584 -389.39114 0 1600700 -389.39121 -389.39121 7.0753867 10.376431 5.3316566 5.5180723 -389.39121 0 1600800 -389.39122 -389.39122 0.057683734 0.059302582 -0.14625093 0.25999955 -389.39122 0 1600900 -389.39122 -389.39122 0.096726586 0.130597 0.085257208 0.074325552 -389.39122 0 1601000 -389.39122 -389.39122 -0.00018914594 0.00066161423 -1.5479115e-05 -0.0012135729 -389.39122 0 1601100 -389.39122 -389.39122 0.00011473027 9.4569018e-05 8.4985913e-05 0.00016463589 -389.39122 0 1601200 -389.39122 -389.39122 -5.7542831e-08 3.5906195e-07 -1.1285443e-06 5.9685385e-07 -389.39122 0 1601300 -389.39122 -389.39122 -4.4080011e-09 -1.1302622e-09 -5.5132816e-09 -6.5804594e-09 -389.39122 0 1601331 -389.39122 -389.39122 -7.9956874e-09 -5.3729206e-09 -1.0776266e-08 -7.8378757e-09 -389.39122 0 Loop time of 0.941196 on 1 procs for 835 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 = -389.386720531 -389.391218334 -389.391218334 Force two-norm initial, final = 0.70759 2.0196e-11 Force max component initial, final = 0.651489 1.29845e-11 Final line search alpha, max atom move = 1 1.29845e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75844 | 0.75844 | 0.75844 | 0.0 | 80.58 Neigh | 0.074626 | 0.074626 | 0.074626 | 0.0 | 7.93 Comm | 0.028997 | 0.028997 | 0.028997 | 0.0 | 3.08 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.09 Other | | 0.07808 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 160 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 : 1601331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601331 -389.45864 -389.45864 -209.29611 -101.16348 -91.747951 -434.9769 -389.45864 0 1601400 -389.46107 -389.46107 3.3017218 3.9798218 4.6251577 1.3001858 -389.46107 0 1601500 -389.46118 -389.46118 -4.3601858 -5.9888559 -4.4444001 -2.6473013 -389.46118 0 1601600 -389.46118 -389.46118 0.012717139 -0.24180021 0.13267459 0.14727703 -389.46118 0 1601700 -389.46118 -389.46118 0.00029186802 0.0034698644 -0.0051903769 0.0025961166 -389.46118 0 1601800 -389.46118 -389.46118 1.5154776e-06 -7.7330909e-06 3.9872476e-06 8.2922761e-06 -389.46118 0 1601900 -389.46118 -389.46118 1.8443088e-08 4.5931982e-09 -2.5098521e-08 7.5834587e-08 -389.46118 0 1602000 -389.46118 -389.46118 3.9419906e-10 3.8884895e-09 -1.4344548e-09 -1.2714375e-09 -389.46118 0 1602005 -389.46118 -389.46118 -2.3140861e-09 -8.948448e-09 8.9417504e-10 1.1120146e-09 -389.46118 0 Loop time of 0.760479 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458636267 -389.461176278 -389.461176278 Force two-norm initial, final = 0.564389 1.54225e-11 Force max component initial, final = 0.524119 1.07771e-11 Final line search alpha, max atom move = 1 1.07771e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62761 | 0.62761 | 0.62761 | 0.0 | 82.53 Neigh | 0.043081 | 0.043081 | 0.043081 | 0.0 | 5.66 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 2.99 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.09 Other | | 0.06622 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1602005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602005 -389.51079 -389.51079 -155.09145 -82.705158 -61.283536 -321.28566 -389.51079 0 1602100 -389.51198 -389.51198 9.6936412 7.0733477 12.129547 9.8780294 -389.51198 0 1602200 -389.51198 -389.51198 -0.15565342 -0.17582575 -0.39246607 0.10133156 -389.51198 0 1602300 -389.51198 -389.51198 -0.074174666 0.12481156 -0.22957698 -0.11775858 -389.51198 0 1602400 -389.51198 -389.51198 -0.71966275 -0.70538754 -0.63883636 -0.81476435 -389.51198 0 1602500 -389.51198 -389.51198 0.0075259725 0.0099639103 0.00044456032 0.012169447 -389.51198 0 1602600 -389.51198 -389.51198 5.1488966e-05 5.9344836e-05 3.0809425e-05 6.4312636e-05 -389.51198 0 1602700 -389.51198 -389.51198 8.047656e-06 -2.993153e-06 8.7761083e-06 1.8360013e-05 -389.51198 0 1602800 -389.51198 -389.51198 1.0387824e-08 1.0659308e-08 7.486119e-09 1.3018046e-08 -389.51198 0 1602900 -389.51198 -389.51198 -5.8376079e-09 1.6093329e-08 -1.339465e-08 -2.0211502e-08 -389.51198 0 1602985 -389.51198 -389.51198 1.709606e-09 2.2918054e-09 3.9044251e-09 -1.0674127e-09 -389.51198 0 Loop time of 1.04951 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.510786819 -389.51198375 -389.51198375 Force two-norm initial, final = 0.415801 5.90498e-12 Force max component initial, final = 0.386996 4.70165e-12 Final line search alpha, max atom move = 1 4.70165e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9056 | 0.9056 | 0.9056 | 0.0 | 86.29 Neigh | 0.02095 | 0.02095 | 0.02095 | 0.0 | 2.00 Comm | 0.029081 | 0.029081 | 0.029081 | 0.0 | 2.77 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.10 Other | | 0.09263 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1602985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602985 -389.54043 -389.54043 -100.57403 -65.875843 -32.330014 -203.51622 -389.54043 0 1603000 -389.54073 -389.54073 7.752868 -53.077373 31.710868 44.625109 -389.54073 0 1603100 -389.54081 -389.54081 -3.9855964 0.089289273 -10.418644 -1.6274339 -389.54081 0 1603200 -389.54082 -389.54082 -1.9562363 -2.6342103 -3.3952818 0.16078308 -389.54082 0 1603300 -389.54082 -389.54082 -1.4970555 -1.7615276 0.085531611 -2.8151706 -389.54082 0 1603400 -389.54082 -389.54082 0.5645407 1.0081375 0.5160792 0.16940544 -389.54082 0 1603500 -389.54082 -389.54082 0.0044402298 0.0029659693 -0.011464198 0.021818918 -389.54082 0 1603600 -389.54082 -389.54082 0.0022362383 -0.0026251809 0.00077293335 0.0085609624 -389.54082 0 1603700 -389.54082 -389.54082 -3.9459095e-06 -0.0004875214 0.00044058721 3.5096457e-05 -389.54082 0 1603800 -389.54082 -389.54082 5.5545499e-08 6.0657999e-08 6.0684328e-08 4.5294169e-08 -389.54082 0 1603850 -389.54082 -389.54082 1.8039929e-10 7.8367571e-09 -3.3882388e-09 -3.9073205e-09 -389.54082 0 Loop time of 0.980616 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540427404 -389.540824868 -389.540824868 Force two-norm initial, final = 0.264889 1.14745e-11 Force max component initial, final = 0.245082 9.4357e-12 Final line search alpha, max atom move = 1 9.4357e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82627 | 0.82627 | 0.82627 | 0.0 | 84.26 Neigh | 0.038875 | 0.038875 | 0.038875 | 0.0 | 3.96 Comm | 0.028632 | 0.028632 | 0.028632 | 0.0 | 2.92 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.10 Other | | 0.08568 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1603850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603850 -389.54742 -389.54742 -42.902284 -38.771855 -6.1782475 -83.756749 -389.54742 0 1603900 -389.54746 -389.54746 -0.98788469 -3.8321323 2.017431 -1.1489527 -389.54746 0 1604000 -389.54746 -389.54746 -0.0086823557 0.024847247 -0.064923821 0.014029507 -389.54746 0 1604100 -389.54746 -389.54746 0.0019680214 0.02396089 0.054473844 -0.07253067 -389.54746 0 1604174 -389.54746 -389.54746 -0.056511203 -0.080447277 -0.047751085 -0.041335248 -389.54746 0 Loop time of 0.351784 on 1 procs for 324 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547415355 -389.547459571 -389.547459571 Force two-norm initial, final = 0.111983 0.000127428 Force max component initial, final = 0.100848 9.68589e-05 Final line search alpha, max atom move = 1 9.68589e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3006 | 0.3006 | 0.3006 | 0.0 | 85.45 Neigh | 0.010129 | 0.010129 | 0.010129 | 0.0 | 2.88 Comm | 0.0099211 | 0.0099211 | 0.0099211 | 0.0 | 2.82 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.11 Other | | 0.03068 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1604174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604174 -389.53383 -389.53383 14.11753 -3.7885829 15.039221 31.101952 -389.53383 0 1604200 -389.53388 -389.53388 5.5334349 3.0514275 3.0533544 10.495523 -389.53388 0 1604300 -389.53388 -389.53388 -0.16537878 -0.46313642 0.3606322 -0.39363211 -389.53388 0 1604400 -389.53388 -389.53388 -0.026541596 0.028140812 -0.089445659 -0.01831994 -389.53388 0 1604500 -389.53388 -389.53388 -0.042609718 -0.02687554 -0.085733939 -0.015219675 -389.53388 0 1604600 -389.53388 -389.53388 -0.00022997869 -5.6552043e-05 -0.00029792894 -0.00033545508 -389.53388 0 1604617 -389.53388 -389.53388 0.00033486425 0.00020849967 0.00042509108 0.00037100201 -389.53388 0 Loop time of 0.492067 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533832372 -389.533879723 -389.533879723 Force two-norm initial, final = 0.0484858 8.55342e-07 Force max component initial, final = 0.0374465 5.11813e-07 Final line search alpha, max atom move = 1 5.11813e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42621 | 0.42621 | 0.42621 | 0.0 | 86.62 Neigh | 0.007684 | 0.007684 | 0.007684 | 0.0 | 1.56 Comm | 0.013612 | 0.013612 | 0.013612 | 0.0 | 2.77 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.04398 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604617 -389.50359 -389.50359 65.753002 32.811796 29.568913 134.8783 -389.50359 0 1604700 -389.50389 -389.50389 -1.6237555 0.51004368 -2.2165548 -3.1647553 -389.50389 0 1604800 -389.50389 -389.50389 -0.81497137 -0.88087424 -0.70458502 -0.85945487 -389.50389 0 1604900 -389.50389 -389.50389 -0.013564579 0.070038803 -0.10640103 -0.0043315102 -389.50389 0 1605000 -389.50389 -389.50389 0.003106209 -0.036218647 0.041481942 0.0040553317 -389.50389 0 1605100 -389.50389 -389.50389 -3.7425055e-06 -6.7462706e-06 -6.9909926e-06 2.5097466e-06 -389.50389 0 1605200 -389.50389 -389.50389 1.5938421e-08 6.8092682e-10 1.9310105e-08 2.782423e-08 -389.50389 0 1605300 -389.50389 -389.50389 1.0892387e-10 -2.2317665e-10 -1.3282494e-09 1.8781977e-09 -389.50389 0 1605321 -389.50389 -389.50389 4.9930112e-09 9.2030204e-09 9.2559961e-09 -3.4799829e-09 -389.50389 0 Loop time of 0.812736 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 = -389.503594662 -389.503893066 -389.503893066 Force two-norm initial, final = 0.178464 1.63259e-11 Force max component initial, final = 0.162396 1.11459e-11 Final line search alpha, max atom move = 1 1.11459e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69395 | 0.69395 | 0.69395 | 0.0 | 85.38 Neigh | 0.021989 | 0.021989 | 0.021989 | 0.0 | 2.71 Comm | 0.023048 | 0.023048 | 0.023048 | 0.0 | 2.84 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.10 Other | | 0.07274 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1605321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605321 -389.46185 -389.46185 108.69861 66.32996 37.23188 222.534 -389.46185 0 1605400 -389.46252 -389.46252 3.458978 2.5239608 3.3875329 4.4654402 -389.46252 0 1605500 -389.46253 -389.46253 -0.23151312 -0.23311341 -0.27576093 -0.18566502 -389.46253 0 1605600 -389.46253 -389.46253 -0.0099952794 -0.024068664 -0.07397224 0.068055065 -389.46253 0 1605700 -389.46253 -389.46253 0.0027762534 0.0015836431 0.00072296181 0.0060221552 -389.46253 0 1605800 -389.46253 -389.46253 -6.7475739e-05 0.010155636 -0.0028308781 -0.007527185 -389.46253 0 1605900 -389.46253 -389.46253 3.0654588e-06 -0.00012313622 1.9238186e-05 0.00011309441 -389.46253 0 1606000 -389.46253 -389.46253 4.0770558e-09 -1.5594776e-08 3.7261182e-08 -9.4352395e-09 -389.46253 0 1606100 -389.46253 -389.46253 -1.5513844e-09 2.2425723e-10 -9.5964863e-10 -3.9187617e-09 -389.46253 0 1606104 -389.46253 -389.46253 -4.1518733e-09 -1.0935963e-08 -2.7734903e-09 1.2538331e-09 -389.46253 0 Loop time of 0.872826 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461849809 -389.462530006 -389.462530006 Force two-norm initial, final = 0.292152 2.13506e-11 Force max component initial, final = 0.267962 1.31706e-11 Final line search alpha, max atom move = 1 1.31706e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74349 | 0.74349 | 0.74349 | 0.0 | 85.18 Neigh | 0.027454 | 0.027454 | 0.027454 | 0.0 | 3.15 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 2.84 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.10 Other | | 0.07609 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1606104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606104 -389.50396 -389.50396 -115.3349 -45.502916 -66.134311 -234.36749 -389.50396 0 1606200 -389.50469 -389.50469 0.13777278 -1.2903601 -1.6889786 3.392657 -389.50469 0 1606300 -389.50469 -389.50469 0.028783292 0.037162491 0.09835349 -0.049166105 -389.50469 0 1606400 -389.50469 -389.50469 0.038454417 0.16673455 -0.12814634 0.076775044 -389.50469 0 1606500 -389.50469 -389.50469 0.0012046001 -0.013829564 0.0019336121 0.015509752 -389.50469 0 1606600 -389.50469 -389.50469 -5.6363201e-05 0.00032072543 0.0016961967 -0.0021860117 -389.50469 0 1606700 -389.50469 -389.50469 3.4164608e-05 3.2210967e-05 3.7681569e-05 3.2601287e-05 -389.50469 0 1606800 -389.50469 -389.50469 -6.7008385e-07 -1.0184037e-06 -6.7448166e-07 -3.1736616e-07 -389.50469 0 1606900 -389.50469 -389.50469 1.6176174e-09 -3.9429315e-08 3.8634365e-08 5.6478015e-09 -389.50469 0 1606942 -389.50469 -389.50469 -1.0707682e-08 -1.8794817e-09 -2.1878762e-08 -8.3648029e-09 -389.50469 0 Loop time of 0.921141 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503963076 -389.504693363 -389.504693363 Force two-norm initial, final = 0.307295 2.87497e-11 Force max component initial, final = 0.282258 2.63436e-11 Final line search alpha, max atom move = 1 2.63436e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77477 | 0.77477 | 0.77477 | 0.0 | 84.11 Neigh | 0.04059 | 0.04059 | 0.04059 | 0.0 | 4.41 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 2.88 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.07818 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1606942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606942 -389.45919 -389.45919 136.26723 84.630072 45.958328 278.2133 -389.45919 0 1607000 -389.46004 -389.46004 -5.0209443 -7.6307262 -6.8372065 -0.59490008 -389.46004 0 1607100 -389.46008 -389.46008 1.3113111 0.24008465 1.5156258 2.1782228 -389.46008 0 1607200 -389.46008 -389.46008 -0.0016857572 0.020245217 -0.045917437 0.020614948 -389.46008 0 1607300 -389.46008 -389.46008 1.333092e-07 -0.00026341212 0.00016753768 9.6274371e-05 -389.46008 0 1607400 -389.46008 -389.46008 -6.1056038e-06 -6.2617705e-06 -5.7643795e-06 -6.2906614e-06 -389.46008 0 1607500 -389.46008 -389.46008 -2.048425e-08 -1.8625295e-08 -2.280929e-08 -2.0018164e-08 -389.46008 0 1607541 -389.46008 -389.46008 2.2527628e-09 -1.4503243e-09 1.3067635e-09 6.9018492e-09 -389.46008 0 Loop time of 0.674239 on 1 procs for 599 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 = -389.45919104 -389.460082918 -389.460082918 Force two-norm initial, final = 0.362665 1.08904e-11 Force max component initial, final = 0.335005 8.30983e-12 Final line search alpha, max atom move = 1 8.30983e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56692 | 0.56692 | 0.56692 | 0.0 | 84.08 Neigh | 0.029214 | 0.029214 | 0.029214 | 0.0 | 4.33 Comm | 0.019195 | 0.019195 | 0.019195 | 0.0 | 2.85 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.05806 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1607541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607541 -389.41271 -389.41271 158.54846 103.93103 44.801826 326.91251 -389.41271 0 1607600 -389.41381 -389.41381 9.4271178 9.4297365 9.6641234 9.1874935 -389.41381 0 1607700 -389.41389 -389.41389 0.54525856 0.48665788 0.48104597 0.66807181 -389.41389 0 1607800 -389.41389 -389.41389 -0.0091751143 -0.015889039 -0.03560478 0.023968476 -389.41389 0 1607900 -389.41389 -389.41389 0.006674183 -0.040045064 0.020367062 0.039700551 -389.41389 0 1608000 -389.41389 -389.41389 -0.0003671796 -0.00048698483 -0.00033478937 -0.00027976462 -389.41389 0 1608100 -389.41389 -389.41389 -7.4896079e-05 -8.7089726e-05 -7.8418319e-05 -5.9180193e-05 -389.41389 0 1608200 -389.41389 -389.41389 -2.0999697e-08 -2.6595099e-08 -1.9702581e-08 -1.670141e-08 -389.41389 0 1608271 -389.41389 -389.41389 1.8086901e-08 2.1492113e-08 1.9126823e-08 1.3641766e-08 -389.41389 0 Loop time of 0.85089 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412712086 -389.413892796 -389.413892796 Force two-norm initial, final = 0.424764 4.11282e-11 Force max component initial, final = 0.393727 2.58901e-11 Final line search alpha, max atom move = 1 2.58901e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69969 | 0.69969 | 0.69969 | 0.0 | 82.23 Neigh | 0.051764 | 0.051764 | 0.051764 | 0.0 | 6.08 Comm | 0.02564 | 0.02564 | 0.02564 | 0.0 | 3.01 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.07285 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1608271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608271 -389.36959 -389.36959 169.25981 113.64701 41.457471 352.67494 -389.36959 0 1608300 -389.37073 -389.37073 5.6540115 1.9556648 26.929337 -11.922968 -389.37073 0 1608400 -389.3709 -389.3709 -1.9704447 -1.4866923 -1.5954542 -2.8291875 -389.3709 0 1608500 -389.3709 -389.3709 -1.8708017 -1.7202886 -2.0352915 -1.856825 -389.3709 0 1608600 -389.3709 -389.3709 -0.69783094 -1.3904288 -0.21555358 -0.48751044 -389.3709 0 1608700 -389.3709 -389.3709 0.010132329 0.098711286 -0.043454962 -0.024859338 -389.3709 0 1608800 -389.3709 -389.3709 -0.0070677046 -0.0051867309 -0.0066124473 -0.0094039357 -389.3709 0 1608900 -389.3709 -389.3709 -2.9520117e-05 -0.00028901434 0.00013452087 6.5933119e-05 -389.3709 0 1609000 -389.3709 -389.3709 -2.3307211e-08 -6.2913054e-07 -5.6749931e-08 6.1595884e-07 -389.3709 0 1609027 -389.3709 -389.3709 -7.8571955e-07 -8.1299314e-07 -8.1149668e-07 -7.3266883e-07 -389.3709 0 Loop time of 0.845068 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369588263 -389.370902236 -389.370902236 Force two-norm initial, final = 0.456443 1.74945e-09 Force max component initial, final = 0.424861 9.79613e-10 Final line search alpha, max atom move = 1 9.79613e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71802 | 0.71802 | 0.71802 | 0.0 | 84.97 Neigh | 0.029235 | 0.029235 | 0.029235 | 0.0 | 3.46 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 2.83 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.10 Other | | 0.07289 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1609027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609027 -389.33351 -389.33351 166.96171 110.5617 36.967732 353.3557 -389.33351 0 1609100 -389.3347 -389.3347 -10.401127 -0.39372537 -14.094198 -16.715458 -389.3347 0 1609200 -389.33475 -389.33475 0.47888948 0.28554479 1.4853388 -0.33421517 -389.33475 0 1609300 -389.33475 -389.33475 0.25697035 0.69531422 0.30722114 -0.23162432 -389.33475 0 1609400 -389.33475 -389.33475 -0.30270229 -0.26539469 -0.33215177 -0.31056042 -389.33475 0 1609500 -389.33475 -389.33475 -0.0099488722 -0.011321209 -0.0033529303 -0.015172477 -389.33475 0 1609600 -389.33475 -389.33475 9.6698243e-05 4.0889299e-05 1.4049316e-05 0.00023515611 -389.33475 0 1609700 -389.33475 -389.33475 -1.2565914e-05 -1.1459196e-05 -1.3329559e-05 -1.2908988e-05 -389.33475 0 1609800 -389.33475 -389.33475 8.8182563e-09 5.2139062e-08 -1.8743406e-07 1.6174977e-07 -389.33475 0 1609900 -389.33475 -389.33475 1.3296266e-11 -4.5715905e-10 1.2634833e-09 -7.6643544e-10 -389.33475 0 1609942 -389.33475 -389.33475 2.7905755e-09 6.1090106e-09 -2.8888231e-09 5.1515388e-09 -389.33475 0 Loop time of 1.04195 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 = -389.333512238 -389.334749832 -389.334749832 Force two-norm initial, final = 0.454228 1.03339e-11 Force max component initial, final = 0.425801 7.3631e-12 Final line search alpha, max atom move = 1 7.3631e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87146 | 0.87146 | 0.87146 | 0.0 | 83.64 Neigh | 0.050198 | 0.050198 | 0.050198 | 0.0 | 4.82 Comm | 0.030173 | 0.030173 | 0.030173 | 0.0 | 2.90 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.0889 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1609942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609942 -389.30668 -389.30668 150.62686 91.767495 31.81927 328.29382 -389.30668 0 1610000 -389.30762 -389.30762 -6.2631367 -5.1466669 -0.62277675 -13.019966 -389.30762 0 1610100 -389.30765 -389.30765 0.091258469 -0.068980308 -0.91874859 1.2615043 -389.30765 0 1610200 -389.30765 -389.30765 -1.2739077 -1.1549995 -1.1816747 -1.4850489 -389.30765 0 1610300 -389.30765 -389.30765 -0.00030429799 0.00082163187 -0.0010721128 -0.00066241299 -389.30765 0 1610400 -389.30765 -389.30765 -1.4356444e-06 7.4424318e-05 5.856166e-06 -8.4587418e-05 -389.30765 0 1610500 -389.30765 -389.30765 -6.3554256e-09 -7.9924043e-07 1.9389907e-07 5.8627508e-07 -389.30765 0 1610600 -389.30765 -389.30765 -1.1185292e-09 -1.6286164e-09 -1.8597861e-10 -1.5409925e-09 -389.30765 0 1610680 -389.30765 -389.30765 1.102382e-09 3.8720761e-10 2.4158961e-09 5.0404223e-10 -389.30765 0 Loop time of 0.798088 on 1 procs for 738 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 = -389.306681401 -389.307647509 -389.307647509 Force two-norm initial, final = 0.416741 5.93692e-12 Force max component initial, final = 0.395715 2.91339e-12 Final line search alpha, max atom move = 1 2.91339e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67629 | 0.67629 | 0.67629 | 0.0 | 84.74 Neigh | 0.030445 | 0.030445 | 0.030445 | 0.0 | 3.81 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 2.83 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.06787 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1610680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610680 -389.28988 -389.28988 124.26832 60.76436 28.166131 283.87446 -389.28988 0 1610700 -389.29031 -389.29031 12.653137 -0.16423474 11.933063 26.190582 -389.29031 0 1610800 -389.29049 -389.29049 -0.71358812 3.9720787 -6.9024634 0.78962029 -389.29049 0 1610900 -389.2905 -389.2905 0.017932757 0.0071839697 -0.015492205 0.062106506 -389.2905 0 1611000 -389.2905 -389.2905 -0.0033013731 -0.022928362 -0.0025826794 0.015606922 -389.2905 0 1611100 -389.2905 -389.2905 1.7096738e-07 -5.4444734e-07 1.0018435e-06 5.5505986e-08 -389.2905 0 1611200 -389.2905 -389.2905 8.7907096e-08 4.9974364e-07 -8.126641e-08 -1.5475594e-07 -389.2905 0 1611227 -389.2905 -389.2905 7.8949638e-08 1.930581e-07 -3.9749907e-08 8.3540723e-08 -389.2905 0 Loop time of 0.616409 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289878939 -389.29049564 -389.29049564 Force two-norm initial, final = 0.353981 2.58795e-10 Force max component initial, final = 0.342264 2.32814e-10 Final line search alpha, max atom move = 1 2.32814e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50208 | 0.50208 | 0.50208 | 0.0 | 81.45 Neigh | 0.04472 | 0.04472 | 0.04472 | 0.0 | 7.25 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 2.99 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.05046 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1611227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611227 -389.283 -389.283 92.588037 23.489723 27.416513 226.85788 -389.283 0 1611300 -389.2833 -389.2833 0.034737643 -0.89999901 -0.74044266 1.7446546 -389.2833 0 1611400 -389.28332 -389.28332 0.015945624 -0.0094263067 0.031943603 0.025319575 -389.28332 0 1611500 -389.28332 -389.28332 0.019967022 0.031906235 -0.080121776 0.10811661 -389.28332 0 1611600 -389.28332 -389.28332 -0.019843645 -0.036765601 -0.0050904449 -0.017674888 -389.28332 0 1611700 -389.28332 -389.28332 -0.00024438838 -0.00023257305 -0.00024133526 -0.00025925682 -389.28332 0 1611800 -389.28332 -389.28332 9.0698741e-07 2.5236613e-06 7.1178066e-06 -6.9205057e-06 -389.28332 0 1611900 -389.28332 -389.28332 -7.5919545e-09 -4.2224311e-08 5.4706586e-09 1.3977789e-08 -389.28332 0 1611975 -389.28332 -389.28332 6.0987203e-09 1.4171789e-09 1.549696e-08 1.3820215e-09 -389.28332 0 Loop time of 0.830117 on 1 procs for 748 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283000412 -389.283317153 -389.283317153 Force two-norm initial, final = 0.278214 2.39419e-11 Force max component initial, final = 0.27358 1.86933e-11 Final line search alpha, max atom move = 1 1.86933e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7142 | 0.7142 | 0.7142 | 0.0 | 86.04 Neigh | 0.019445 | 0.019445 | 0.019445 | 0.0 | 2.34 Comm | 0.022952 | 0.022952 | 0.022952 | 0.0 | 2.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.07259 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1611975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611975 -389.28544 -389.28544 58.269096 -16.080244 28.193203 162.69433 -389.28544 0 1612000 -389.28555 -389.28555 -4.8405048 -6.0167075 -2.5050089 -5.999798 -389.28555 0 1612100 -389.28558 -389.28558 -1.1146655 -1.3789657 -0.76651496 -1.1985159 -389.28558 0 1612200 -389.28558 -389.28558 0.67085294 1.2848711 0.3944339 0.33325385 -389.28558 0 1612300 -389.28558 -389.28558 -0.16427183 -0.16541279 0.15190161 -0.47930431 -389.28558 0 1612400 -389.28558 -389.28558 -0.0032933141 0.019826733 0.045886387 -0.075593063 -389.28558 0 1612500 -389.28558 -389.28558 -0.00014119392 0.0026245663 -0.0017876332 -0.0012605148 -389.28558 0 1612600 -389.28558 -389.28558 1.4817206e-06 2.8591492e-05 5.2083855e-05 -7.6230185e-05 -389.28558 0 1612700 -389.28558 -389.28558 -3.7932566e-06 -3.1743209e-06 -4.6614161e-06 -3.5440329e-06 -389.28558 0 1612768 -389.28558 -389.28558 -2.6943681e-09 4.9849338e-09 -1.7884171e-08 4.8161333e-09 -389.28558 0 Loop time of 0.880929 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285437592 -389.285584646 -389.285584646 Force two-norm initial, final = 0.20175 2.39733e-11 Force max component initial, final = 0.196233 2.15735e-11 Final line search alpha, max atom move = 1 2.15735e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75858 | 0.75858 | 0.75858 | 0.0 | 86.11 Neigh | 0.019993 | 0.019993 | 0.019993 | 0.0 | 2.27 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 2.78 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.0769 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1612768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612768 -389.29624 -389.29624 24.983351 -52.26203 29.826181 97.385903 -389.29624 0 1612800 -389.29635 -389.29635 -7.8451752 -14.103407 1.161327 -10.593445 -389.29635 0 1612900 -389.29636 -389.29636 -0.55578481 -1.3450375 0.41618999 -0.73850689 -389.29636 0 1613000 -389.29636 -389.29636 -1.1515257 -2.0510678 -1.1202512 -0.28325818 -389.29636 0 1613100 -389.29636 -389.29636 -0.64807003 -0.27140454 -1.4452428 -0.22756271 -389.29636 0 1613200 -389.29636 -389.29636 0.008558587 -0.019994282 -0.0918143 0.13748434 -389.29636 0 1613300 -389.29636 -389.29636 2.0651536e-06 0.00077986824 0.00013038849 -0.00090406127 -389.29636 0 1613400 -389.29636 -389.29636 -2.8181728e-05 -1.312108e-05 -2.5120272e-05 -4.6303832e-05 -389.29636 0 1613500 -389.29636 -389.29636 -2.9678571e-09 3.3005417e-07 3.6677072e-07 -7.0572846e-07 -389.29636 0 1613600 -389.29636 -389.29636 -1.1103849e-09 3.5681432e-09 3.4635952e-09 -1.0362893e-08 -389.29636 0 1613608 -389.29636 -389.29636 -2.2007703e-08 -1.7913786e-08 -2.3034962e-08 -2.5074362e-08 -389.29636 0 Loop time of 0.893617 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296236559 -389.296359791 -389.296359791 Force two-norm initial, final = 0.1433 5.54674e-11 Force max component initial, final = 0.117473 3.02435e-11 Final line search alpha, max atom move = 1 3.02435e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78003 | 0.78003 | 0.78003 | 0.0 | 87.29 Neigh | 0.0096819 | 0.0096819 | 0.0096819 | 0.0 | 1.08 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 2.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.10 Other | | 0.07842 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1613608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613608 -389.31402 -389.31402 -4.0059129 -80.221726 31.830077 36.37391 -389.31402 0 1613700 -389.31422 -389.31422 -0.019491345 -0.047857257 0.0076589626 -0.018275741 -389.31422 0 1613800 -389.31422 -389.31422 -0.10498226 -0.12446292 -0.11984006 -0.07064381 -389.31422 0 1613900 -389.31422 -389.31422 -0.0025089095 -0.0067960163 -0.0018023458 0.0010716334 -389.31422 0 1614000 -389.31422 -389.31422 0.00013364428 0.00015247506 6.3286016e-05 0.00018517176 -389.31422 0 1614100 -389.31422 -389.31422 -2.2217928e-06 5.0473597e-06 -1.6170189e-06 -1.0095719e-05 -389.31422 0 1614197 -389.31422 -389.31422 -3.2927575e-10 4.2884971e-09 -1.1409116e-09 -4.1354127e-09 -389.31422 0 Loop time of 0.634155 on 1 procs for 589 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 = -389.314024906 -389.314221116 -389.314221116 Force two-norm initial, final = 0.123893 8.75133e-12 Force max component initial, final = 0.096771 5.17383e-12 Final line search alpha, max atom move = 1 5.17383e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55642 | 0.55642 | 0.55642 | 0.0 | 87.74 Neigh | 0.00246 | 0.00246 | 0.00246 | 0.0 | 0.39 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 2.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.10 Other | | 0.05724 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1614197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614197 -389.33683 -389.33683 -27.218744 -98.274944 33.073041 -16.454331 -389.33683 0 1614200 -389.33688 -389.33688 59.75106 191.55078 -59.236331 46.938726 -389.33688 0 1614300 -389.33712 -389.33712 1.0794345 1.0149887 1.3530535 0.87026127 -389.33712 0 1614400 -389.33712 -389.33712 0.0022615256 0.0012302484 0.016082528 -0.0105282 -389.33712 0 1614500 -389.33712 -389.33712 0.00021022813 0.00016259996 0.00023759057 0.00023049388 -389.33712 0 1614600 -389.33712 -389.33712 3.1366608e-07 1.7758886e-06 -6.3169917e-07 -2.0319122e-07 -389.33712 0 1614700 -389.33712 -389.33712 3.2823605e-09 -1.7150142e-08 1.1683779e-08 1.5313444e-08 -389.33712 0 1614731 -389.33712 -389.33712 -4.3970148e-09 6.6356407e-09 -1.5259289e-08 -4.5673964e-09 -389.33712 0 Loop time of 0.609395 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33683174 -389.337120359 -389.337120359 Force two-norm initial, final = 0.139591 2.36827e-11 Force max component initial, final = 0.118546 1.84037e-11 Final line search alpha, max atom move = 1 1.84037e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52854 | 0.52854 | 0.52854 | 0.0 | 86.73 Neigh | 0.0089686 | 0.0089686 | 0.0089686 | 0.0 | 1.47 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 2.73 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.11 Other | | 0.05443 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1614731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614731 -389.36194 -389.36194 -43.419937 -105.75121 33.131861 -57.64046 -389.36194 0 1614800 -389.36226 -389.36226 1.2501218 3.1882709 2.0123097 -1.4502153 -389.36226 0 1614900 -389.36227 -389.36227 0.69500837 -0.46645932 0.32336572 2.2281187 -389.36227 0 1615000 -389.36227 -389.36227 1.700788 0.11330821 2.4409495 2.5481063 -389.36227 0 1615100 -389.36227 -389.36227 2.48949 1.0958922 2.6389619 3.7336159 -389.36227 0 1615200 -389.36227 -389.36227 -0.18063253 -0.33944379 0.009224007 -0.21167781 -389.36227 0 1615300 -389.36227 -389.36227 -0.073243406 -0.094781884 -0.020477877 -0.10447046 -389.36227 0 1615400 -389.36227 -389.36227 -0.010723602 -0.028759802 0.0087926061 -0.012203612 -389.36227 0 1615500 -389.36227 -389.36227 -0.0027660259 0.0039321735 -0.0096959231 -0.0025343281 -389.36227 0 1615600 -389.36227 -389.36227 -1.1699557e-07 -7.5839966e-08 -1.341009e-07 -1.4104585e-07 -389.36227 0 1615700 -389.36227 -389.36227 1.1662914e-08 -1.330831e-09 3.6442811e-08 -1.2323904e-10 -389.36227 0 1615739 -389.36227 -389.36227 -3.3348919e-09 -4.3811119e-09 -1.4213182e-09 -4.2022456e-09 -389.36227 0 Loop time of 1.07065 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361935734 -389.36226973 -389.36226973 Force two-norm initial, final = 0.162202 1.15939e-11 Force max component initial, final = 0.127556 5.28478e-12 Final line search alpha, max atom move = 1 5.28478e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94534 | 0.94534 | 0.94534 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02856 | 0.02856 | 0.02856 | 0.0 | 2.67 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.03 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.11 Other | | 0.09534 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1615739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615739 -389.3859 -389.3859 -49.906698 -100.45314 32.343571 -81.610526 -389.3859 0 1615800 -389.38619 -389.38619 -0.039277419 0.048628729 0.25173766 -0.41819864 -389.38619 0 1615900 -389.38619 -389.38619 -0.029616311 -0.012759119 -0.025593097 -0.050496716 -389.38619 0 1616000 -389.38619 -389.38619 0.00047622215 1.8556862e-05 -0.0048465142 0.0062566238 -389.38619 0 1616100 -389.38619 -389.38619 -1.3635431e-07 -6.8906431e-08 -1.526611e-07 -1.874954e-07 -389.38619 0 1616200 -389.38619 -389.38619 -3.8927452e-08 -2.7746337e-08 -6.7995622e-08 -2.1040397e-08 -389.38619 0 1616300 -389.38619 -389.38619 1.4234865e-09 4.8899178e-10 2.747984e-09 1.0334838e-09 -389.38619 0 1616317 -389.38619 -389.38619 -1.4474446e-09 -5.4021213e-10 -3.0969411e-09 -7.051806e-10 -389.38619 0 Loop time of 0.631279 on 1 procs for 578 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 = -389.385897303 -389.386193198 -389.386193198 Force two-norm initial, final = 0.169697 4.9502e-12 Force max component initial, final = 0.121155 3.73441e-12 Final line search alpha, max atom move = 1 3.73441e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54514 | 0.54514 | 0.54514 | 0.0 | 86.35 Neigh | 0.011692 | 0.011692 | 0.011692 | 0.0 | 1.85 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 2.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.05628 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1616317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616317 -389.40478 -389.40478 -45.525234 -83.267415 32.888104 -86.196391 -389.40478 0 1616400 -389.40497 -389.40497 3.7949298 5.3749703 1.0810624 4.9287568 -389.40497 0 1616500 -389.40497 -389.40497 -0.016831785 -0.0076111259 0.18624054 -0.22912477 -389.40497 0 1616600 -389.40497 -389.40497 -2.1036439e-06 0.00017178561 1.6090811e-05 -0.00019418736 -389.40497 0 1616700 -389.40497 -389.40497 1.6310451e-08 1.4193101e-06 1.0422946e-07 -1.4746083e-06 -389.40497 0 1616800 -389.40497 -389.40497 -4.9912087e-09 -1.0641545e-08 1.534551e-08 -1.9677592e-08 -389.40497 0 1616818 -389.40497 -389.40497 -5.6827115e-09 8.6459724e-10 -1.6473647e-08 -1.4390845e-09 -389.40497 0 Loop time of 0.520855 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404783894 -389.404970866 -389.404970866 Force two-norm initial, final = 0.15514 2.30722e-11 Force max component initial, final = 0.103951 1.98632e-11 Final line search alpha, max atom move = 1 1.98632e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44924 | 0.44924 | 0.44924 | 0.0 | 86.25 Neigh | 0.011293 | 0.011293 | 0.011293 | 0.0 | 2.17 Comm | 0.014601 | 0.014601 | 0.014601 | 0.0 | 2.80 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.06 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04489 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616818 -389.41452 -389.41452 -30.23608 -57.554332 37.833374 -70.987281 -389.41452 0 1616900 -389.41459 -389.41459 0.39568553 0.19301814 0.55525098 0.43878747 -389.41459 0 1617000 -389.41459 -389.41459 0.4384708 0.11706172 0.64617911 0.55217155 -389.41459 0 1617100 -389.41459 -389.41459 0.0078099621 0.0068887641 0.020357635 -0.0038165124 -389.41459 0 1617200 -389.41459 -389.41459 0.00031779601 0.00059792277 -0.014139617 0.014495082 -389.41459 0 1617300 -389.41459 -389.41459 2.5088654e-05 -1.3327324e-05 0.00017578276 -8.718947e-05 -389.41459 0 1617400 -389.41459 -389.41459 7.9182576e-06 2.6467236e-05 5.3142256e-06 -8.0266884e-06 -389.41459 0 1617500 -389.41459 -389.41459 1.8957318e-07 8.9431202e-08 2.4071937e-07 2.3856898e-07 -389.41459 0 1617558 -389.41459 -389.41459 4.2749792e-09 5.0976361e-09 3.372245e-09 4.3550566e-09 -389.41459 0 Loop time of 0.797804 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 = -389.414522198 -389.414586361 -389.414586361 Force two-norm initial, final = 0.120792 1.07398e-11 Force max component initial, final = 0.0856019 6.14716e-12 Final line search alpha, max atom move = 1 6.14716e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69231 | 0.69231 | 0.69231 | 0.0 | 86.78 Neigh | 0.013011 | 0.013011 | 0.013011 | 0.0 | 1.63 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 2.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.10 Other | | 0.06961 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617558 -389.4114 -389.4114 -6.0697184 -29.717791 47.970708 -36.462072 -389.4114 0 1617600 -389.41141 -389.41141 -0.48396491 1.2262414 -2.5064559 -0.17168023 -389.41141 0 1617700 -389.41142 -389.41142 -0.10556558 -0.037155167 -0.097275163 -0.1822664 -389.41142 0 1617800 -389.41142 -389.41142 -0.20124575 0.097816864 -0.51842438 -0.18312972 -389.41142 0 1617900 -389.41142 -389.41142 -0.03818776 -0.019581276 -0.043124233 -0.051857771 -389.41142 0 1618000 -389.41142 -389.41142 0.0021922177 0.0023731222 9.5028578e-05 0.0041085024 -389.41142 0 1618100 -389.41142 -389.41142 5.7362396e-06 4.943064e-05 -2.7157761e-05 -5.0641599e-06 -389.41142 0 1618200 -389.41142 -389.41142 -1.9770147e-08 2.5832815e-08 -8.0714808e-08 -4.4284475e-09 -389.41142 0 1618260 -389.41142 -389.41142 2.3905974e-09 9.8090755e-10 2.416844e-09 3.7740406e-09 -389.41142 0 Loop time of 0.742852 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 = -389.411400075 -389.411415477 -389.411415477 Force two-norm initial, final = 0.0817862 1.00301e-11 Force max component initial, final = 0.0578437 4.55097e-12 Final line search alpha, max atom move = 1 4.55097e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65154 | 0.65154 | 0.65154 | 0.0 | 87.71 Neigh | 0.0048978 | 0.0048978 | 0.0048978 | 0.0 | 0.66 Comm | 0.019951 | 0.019951 | 0.019951 | 0.0 | 2.69 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.11 Other | | 0.06551 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618260 -389.39264 -389.39264 23.825069 -7.3114577 62.977633 15.809031 -389.39264 0 1618300 -389.39278 -389.39278 1.5586564 3.0247112 2.5170974 -0.86583927 -389.39278 0 1618400 -389.39278 -389.39278 -0.2444364 -0.21570322 -0.40724425 -0.11036172 -389.39278 0 1618500 -389.39278 -389.39278 -0.33987006 -0.52555164 -0.25805584 -0.2360027 -389.39278 0 1618600 -389.39278 -389.39278 -0.06602708 -0.080477024 -0.030732054 -0.08687216 -389.39278 0 1618700 -389.39278 -389.39278 -0.00036915708 -0.00056883637 0.0043238486 -0.0048624834 -389.39278 0 1618800 -389.39278 -389.39278 -0.005479693 -0.0029552414 -0.010273749 -0.0032100883 -389.39278 0 1618900 -389.39278 -389.39278 9.140916e-05 0.00014167362 -3.5890742e-05 0.00016844461 -389.39278 0 1618935 -389.39278 -389.39278 3.4306302e-06 -1.345899e-05 -3.2180385e-05 5.5931265e-05 -389.39278 0 Loop time of 0.731062 on 1 procs for 675 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 = -389.392636127 -389.392782025 -389.392782025 Force two-norm initial, final = 0.0898044 1.44571e-07 Force max component initial, final = 0.0759385 6.74446e-08 Final line search alpha, max atom move = 1 6.74446e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64387 | 0.64387 | 0.64387 | 0.0 | 88.07 Neigh | 0.002028 | 0.002028 | 0.002028 | 0.0 | 0.28 Comm | 0.019537 | 0.019537 | 0.019537 | 0.0 | 2.67 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.10 Other | | 0.06473 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1618935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618935 -389.35695 -389.35695 58.396413 8.5865567 81.767416 84.835267 -389.35695 0 1619000 -389.35751 -389.35751 -11.560323 -8.4765422 -11.721964 -14.482463 -389.35751 0 1619100 -389.35752 -389.35752 -0.19599492 -0.088808263 -0.45551913 -0.043657363 -389.35752 0 1619200 -389.35752 -389.35752 -0.009436328 -0.01125225 -0.0087174087 -0.0083393257 -389.35752 0 1619300 -389.35752 -389.35752 6.9790135e-08 -2.4735672e-06 2.5411951e-06 1.4174245e-07 -389.35752 0 1619400 -389.35752 -389.35752 -3.2837238e-08 -3.8873231e-08 -2.8529668e-08 -3.1108815e-08 -389.35752 0 1619468 -389.35752 -389.35752 7.4563197e-10 8.7259956e-10 6.8017827e-10 6.8411809e-10 -389.35752 0 Loop time of 0.575839 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356950889 -389.357522827 -389.357522827 Force two-norm initial, final = 0.163157 2.83525e-12 Force max component initial, final = 0.102299 1.05244e-12 Final line search alpha, max atom move = 1 1.05244e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48551 | 0.48551 | 0.48551 | 0.0 | 84.31 Neigh | 0.024569 | 0.024569 | 0.024569 | 0.0 | 4.27 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 2.89 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.04847 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1619468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619468 -389.30511 -389.30511 101.8364 30.446957 102.94848 172.11377 -389.30511 0 1619500 -389.30646 -389.30646 -7.6722471 -43.294262 13.105505 7.1720152 -389.30646 0 1619600 -389.30654 -389.30654 -4.787922 -2.3720056 -8.7241225 -3.267638 -389.30654 0 1619700 -389.30654 -389.30654 -0.31260626 -0.4358225 -0.29376403 -0.20823224 -389.30654 0 1619800 -389.30654 -389.30654 -0.3072614 -0.31845718 -0.49403276 -0.10929426 -389.30654 0 1619900 -389.30654 -389.30654 0.0014591477 0.047478081 -0.015564047 -0.027536592 -389.30654 0 1620000 -389.30654 -389.30654 9.6869889e-06 -1.281683e-06 1.6666632e-05 1.3676017e-05 -389.30654 0 1620100 -389.30654 -389.30654 2.136099e-06 6.9003802e-06 -4.0470917e-06 3.5550086e-06 -389.30654 0 1620115 -389.30654 -389.30654 -3.6291483e-06 -9.2069033e-07 -5.655711e-06 -4.3110435e-06 -389.30654 0 Loop time of 0.683859 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305109134 -389.306544264 -389.306544264 Force two-norm initial, final = 0.271785 9.03234e-09 Force max component initial, final = 0.207568 6.82128e-09 Final line search alpha, max atom move = 1 6.82128e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58707 | 0.58707 | 0.58707 | 0.0 | 85.85 Neigh | 0.019153 | 0.019153 | 0.019153 | 0.0 | 2.80 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 2.76 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.10 Other | | 0.05796 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 41 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 : 1620115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620115 -389.24042 -389.24042 155.85204 69.598363 124.35934 273.59842 -389.24042 0 1620200 -389.24325 -389.24325 -2.6623061 -7.8673536 24.942243 -25.061807 -389.24325 0 1620300 -389.24329 -389.24329 0.95674398 -0.027127706 0.93731449 1.9600452 -389.24329 0 1620400 -389.24329 -389.24329 1.0045479 1.7010244 0.7482352 0.56438395 -389.24329 0 1620500 -389.24329 -389.24329 0.16035671 0.44393916 -0.038494047 0.075625024 -389.24329 0 1620600 -389.24329 -389.24329 0.003125327 0.00069780632 0.011028629 -0.0023504544 -389.24329 0 1620700 -389.24329 -389.24329 0.00064256029 0.0006392011 0.00068828395 0.00060019583 -389.24329 0 1620800 -389.24329 -389.24329 -3.0735405e-07 -6.6494143e-05 5.3251444e-05 1.2320638e-05 -389.24329 0 1620900 -389.24329 -389.24329 3.2086563e-08 -1.5204048e-08 1.2080369e-07 -9.3399578e-09 -389.24329 0 1620954 -389.24329 -389.24329 -1.3576946e-08 -1.2240523e-08 -1.3648371e-08 -1.4841944e-08 -389.24329 0 Loop time of 0.927138 on 1 procs for 839 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240415332 -389.243287694 -389.243287694 Force two-norm initial, final = 0.404077 3.26336e-11 Force max component initial, final = 0.330028 1.7903e-11 Final line search alpha, max atom move = 1 1.7903e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78143 | 0.78143 | 0.78143 | 0.0 | 84.28 Neigh | 0.03932 | 0.03932 | 0.03932 | 0.0 | 4.24 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 2.90 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.07851 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 79 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 : 1620954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620954 -389.16905 -389.16905 215.57684 123.46379 142.92821 380.33852 -389.16905 0 1621000 -389.17369 -389.17369 -37.474263 -55.636178 -19.407647 -37.378964 -389.17369 0 1621100 -389.17396 -389.17396 0.8470164 0.85294583 0.80475761 0.88334575 -389.17396 0 1621200 -389.17396 -389.17396 -0.58215041 -0.48873558 -0.64128313 -0.61643254 -389.17396 0 1621300 -389.17396 -389.17396 -0.00024895572 -0.00068130907 0.021507739 -0.021573297 -389.17396 0 1621400 -389.17396 -389.17396 -6.4458636e-07 -5.5947008e-07 1.2175787e-06 -2.5918677e-06 -389.17396 0 1621430 -389.17396 -389.17396 -2.1491522e-06 -2.3784987e-06 -1.5722653e-06 -2.4966927e-06 -389.17396 0 Loop time of 0.550518 on 1 procs for 476 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 = -389.169050008 -389.173962307 -389.173962307 Force two-norm initial, final = 0.547576 6.73135e-09 Force max component initial, final = 0.458939 3.01262e-09 Final line search alpha, max atom move = 1 3.01262e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44675 | 0.44675 | 0.44675 | 0.0 | 81.15 Neigh | 0.041869 | 0.041869 | 0.041869 | 0.0 | 7.61 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 2.96 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.04498 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1621430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621430 -389.09966 -389.09966 274.34163 187.19204 155.08178 480.75106 -389.09966 0 1621500 -389.10677 -389.10677 13.476145 -3.508839 27.52469 16.412583 -389.10677 0 1621600 -389.107 -389.107 0.17431007 -0.10826996 0.10581861 0.52538157 -389.107 0 1621700 -389.10701 -389.10701 0.050261058 0.14404862 -0.057565909 0.064300464 -389.10701 0 1621800 -389.10701 -389.10701 0.011158558 0.20379647 -0.0080505653 -0.16227023 -389.10701 0 1621900 -389.10701 -389.10701 0.0035068687 -0.0018067968 0.012313093 1.4309979e-05 -389.10701 0 1622000 -389.10701 -389.10701 0.0001786565 0.00018913838 0.00015108246 0.00019574866 -389.10701 0 1622100 -389.10701 -389.10701 2.0146494e-06 1.7308353e-06 4.08532e-08 4.2722596e-06 -389.10701 0 1622200 -389.10701 -389.10701 1.5121564e-08 1.187035e-07 1.4274659e-08 -8.7613464e-08 -389.10701 0 1622293 -389.10701 -389.10701 5.6577845e-09 -7.3038928e-09 7.3158313e-09 1.6961415e-08 -389.10701 0 Loop time of 0.946539 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099664689 -389.107007724 -389.107007724 Force two-norm initial, final = 0.686698 2.41406e-11 Force max component initial, final = 0.580391 2.04766e-11 Final line search alpha, max atom move = 1 2.04766e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78908 | 0.78908 | 0.78908 | 0.0 | 83.36 Neigh | 0.051531 | 0.051531 | 0.051531 | 0.0 | 5.44 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 2.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.10 Other | | 0.0777 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622293 -389.0419 -389.0419 323.6094 253.13834 157.3655 560.32434 -389.0419 0 1622300 -389.04735 -389.04735 -30.203754 -53.525213 109.44838 -146.53442 -389.04735 0 1622400 -389.05137 -389.05137 29.198176 45.404569 10.161521 32.028436 -389.05137 0 1622500 -389.05143 -389.05143 -0.16082524 -0.24497246 -0.45246399 0.21496072 -389.05143 0 1622600 -389.05143 -389.05143 0.0082298547 -0.014808848 0.011679149 0.027819262 -389.05143 0 1622700 -389.05143 -389.05143 0.0033918427 0.003422684 0.0038227413 0.0029301029 -389.05143 0 1622800 -389.05143 -389.05143 -2.2118062e-07 2.0988868e-06 -1.9022378e-06 -8.6019088e-07 -389.05143 0 1622900 -389.05143 -389.05143 1.7299743e-09 -4.1923991e-09 5.9456356e-09 3.4366864e-09 -389.05143 0 1622956 -389.05143 -389.05143 3.3451008e-10 7.7364658e-10 -5.0833015e-10 7.382138e-10 -389.05143 0 Loop time of 0.757441 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041895343 -389.051432012 -389.051432012 Force two-norm initial, final = 0.801767 5.32608e-12 Force max component initial, final = 0.676909 1.16054e-12 Final line search alpha, max atom move = 1 1.16054e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62518 | 0.62518 | 0.62518 | 0.0 | 82.54 Neigh | 0.045686 | 0.045686 | 0.045686 | 0.0 | 6.03 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 2.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.09 Other | | 0.06337 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 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 : 1622956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622956 -389.00353 -389.00353 353.14355 309.05893 147.6372 602.73452 -389.00353 0 1623000 -389.01334 -389.01334 12.941521 16.213837 -2.5784867 25.189212 -389.01334 0 1623100 -389.01399 -389.01399 12.065214 17.835523 6.8459959 11.514123 -389.01399 0 1623200 -389.01399 -389.01399 0.7672156 1.9495911 0.024557673 0.32749803 -389.01399 0 1623300 -389.014 -389.014 -1.5396214 -1.7877564 -0.57927995 -2.2518277 -389.014 0 1623400 -389.014 -389.014 -0.056053252 -0.23463092 0.41978972 -0.35331856 -389.014 0 1623500 -389.014 -389.014 -0.0013600944 -0.16775737 0.15757023 0.0061068539 -389.014 0 1623600 -389.014 -389.014 -0.045423104 -0.027310164 0.22860541 -0.33756455 -389.014 0 1623700 -389.014 -389.014 0.16292244 0.43971504 -0.024912691 0.073964962 -389.014 0 1623722 -389.014 -389.014 0.00303811 0.004522433 0.003747168 0.00084472915 -389.014 0 Loop time of 0.860378 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003527669 -389.01399718 -389.01399718 Force two-norm initial, final = 0.869473 1.64636e-05 Force max component initial, final = 0.728745 5.47248e-06 Final line search alpha, max atom move = 1 5.47248e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70935 | 0.70935 | 0.70935 | 0.0 | 82.45 Neigh | 0.053716 | 0.053716 | 0.053716 | 0.0 | 6.24 Comm | 0.025209 | 0.025209 | 0.025209 | 0.0 | 2.93 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07114 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1623722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623722 -388.98707 -388.98707 354.47525 340.88753 126.82893 595.7093 -388.98707 0 1623800 -388.9964 -388.9964 7.8129307 -14.901268 31.341563 6.9984964 -388.9964 0 1623900 -388.99649 -388.99649 6.4368089 9.2449394 3.3055777 6.7599096 -388.99649 0 1624000 -388.99649 -388.99649 0.053016478 0.080529161 0.15287407 -0.074353795 -388.99649 0 1624100 -388.99649 -388.99649 -0.0056628664 -0.015079347 0.034346387 -0.036255639 -388.99649 0 1624200 -388.99649 -388.99649 5.4893876e-06 -0.00012179397 -0.00011013966 0.00024840179 -388.99649 0 1624300 -388.99649 -388.99649 -1.9327189e-05 -1.3406032e-05 -1.6272257e-05 -2.8303278e-05 -388.99649 0 1624400 -388.99649 -388.99649 1.2108403e-05 1.56824e-05 9.891988e-06 1.075082e-05 -388.99649 0 1624454 -388.99649 -388.99649 5.8930678e-08 7.3919801e-08 6.3819896e-08 3.9052335e-08 -388.99649 0 Loop time of 0.814187 on 1 procs for 732 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 = -388.987068092 -388.996494504 -388.996494504 Force two-norm initial, final = 0.870374 2.72254e-10 Force max component initial, final = 0.720906 8.95186e-11 Final line search alpha, max atom move = 1 8.95186e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68249 | 0.68249 | 0.68249 | 0.0 | 83.82 Neigh | 0.038684 | 0.038684 | 0.038684 | 0.0 | 4.75 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.88 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.06865 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1624454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624454 -388.98852 -388.98852 326.70811 340.69598 99.45813 539.97023 -388.98852 0 1624500 -388.99498 -388.99498 -8.6736187 -38.329626 5.380243 6.9285271 -388.99498 0 1624600 -388.99544 -388.99544 -2.4076891 -1.8547757 -3.0605137 -2.307778 -388.99544 0 1624700 -388.99544 -388.99544 -2.1911574 -2.9151597 -2.2982209 -1.3600917 -388.99544 0 1624800 -388.99544 -388.99544 -0.95539066 -0.61402763 -1.6588089 -0.59333545 -388.99544 0 1624900 -388.99545 -388.99545 0.2532231 0.17386758 0.3866258 0.19917592 -388.99545 0 1625000 -388.99545 -388.99545 0.082447259 0.079278143 0.047204257 0.12085938 -388.99545 0 1625100 -388.99545 -388.99545 0.049310596 -0.0031035609 0.12876156 0.022273793 -388.99545 0 1625200 -388.99545 -388.99545 -0.00020296134 -0.0015415113 -0.0022729956 0.0032056229 -388.99545 0 1625300 -388.99545 -388.99545 -5.3995514e-07 -5.6973648e-06 -3.5502908e-06 7.6277901e-06 -388.99545 0 1625400 -388.99545 -388.99545 -2.8821185e-08 -9.6424097e-08 -4.0156486e-08 5.0117028e-08 -388.99545 0 1625438 -388.99545 -388.99545 -3.960539e-07 -4.0003429e-07 -3.788075e-07 -4.0931991e-07 -388.99545 0 Loop time of 1.08415 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988517148 -388.995445676 -388.995445676 Force two-norm initial, final = 0.802225 9.3744e-10 Force max component initial, final = 0.654027 4.95782e-10 Final line search alpha, max atom move = 1 4.95782e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91086 | 0.91086 | 0.91086 | 0.0 | 84.02 Neigh | 0.047563 | 0.047563 | 0.047563 | 0.0 | 4.39 Comm | 0.031406 | 0.031406 | 0.031406 | 0.0 | 2.90 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.09 Other | | 0.09309 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1625438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625438 -389.00032 -389.00032 276.37318 309.50108 70.702971 448.91548 -389.00032 0 1625500 -389.00444 -389.00444 -65.906651 -95.68055 -39.942498 -62.096904 -389.00444 0 1625600 -389.00455 -389.00455 -3.988924 -4.7767839 -5.9893514 -1.2006366 -389.00455 0 1625700 -389.00455 -389.00455 -1.0151537 -1.3567629 -1.0704235 -0.6182746 -389.00455 0 1625800 -389.00455 -389.00455 -0.64220353 -1.6208403 -0.67649483 0.3707245 -389.00455 0 1625900 -389.00455 -389.00455 0.21575941 0.29772727 0.18793846 0.16161249 -389.00455 0 1626000 -389.00455 -389.00455 0.18581319 0.48068793 -0.08558281 0.16233446 -389.00455 0 1626100 -389.00455 -389.00455 0.057493994 0.069141544 0.079452209 0.02388823 -389.00455 0 1626200 -389.00455 -389.00455 -0.0012514693 -0.0047860674 -0.011758876 0.012790535 -389.00455 0 1626300 -389.00455 -389.00455 -1.4677628e-06 2.9042008e-05 -4.0957015e-05 7.5117189e-06 -389.00455 0 1626400 -389.00455 -389.00455 1.9653375e-08 1.2068603e-09 4.1399014e-08 1.6354251e-08 -389.00455 0 1626500 -389.00455 -389.00455 3.9396396e-09 2.2922141e-08 5.559926e-09 -1.6663149e-08 -389.00455 0 1626564 -389.00455 -389.00455 1.9005148e-09 2.0186217e-09 5.4277047e-10 3.1401522e-09 -389.00455 0 Loop time of 1.24329 on 1 procs for 1126 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000316212 -389.004554247 -389.004554247 Force two-norm initial, final = 0.680414 4.77372e-12 Force max component initial, final = 0.544145 3.80632e-12 Final line search alpha, max atom move = 1 3.80632e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 85.53 Neigh | 0.035867 | 0.035867 | 0.035867 | 0.0 | 2.88 Comm | 0.035023 | 0.035023 | 0.035023 | 0.0 | 2.82 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.09 Other | | 0.1075 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 67 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 : 1626564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626564 -389.01526 -389.01526 211.58648 253.55537 43.482998 337.72106 -389.01526 0 1626600 -389.01721 -389.01721 6.1471726 1.3520408 7.5599864 9.5294905 -389.01721 0 1626700 -389.01742 -389.01742 -0.19002836 -0.47697058 -0.3203578 0.22724331 -389.01742 0 1626800 -389.01742 -389.01742 0.5587196 0.63353738 0.46234217 0.58027923 -389.01742 0 1626900 -389.01742 -389.01742 -0.10315902 -0.16503876 -0.12683357 -0.01760474 -389.01742 0 1627000 -389.01742 -389.01742 0.007599518 0.005849873 0.0089614948 0.0079871863 -389.01742 0 1627100 -389.01742 -389.01742 0.00037462378 0.00054402272 0.00036841681 0.00021143183 -389.01742 0 1627195 -389.01742 -389.01742 -8.1109016e-07 -5.4326407e-06 2.906008e-06 9.3362243e-08 -389.01742 0 Loop time of 0.69078 on 1 procs for 631 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01526394 -389.017423132 -389.017423132 Force two-norm initial, final = 0.524208 1.05243e-08 Force max component initial, final = 0.409597 6.59025e-09 Final line search alpha, max atom move = 1 6.59025e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58666 | 0.58666 | 0.58666 | 0.0 | 84.93 Neigh | 0.02449 | 0.02449 | 0.02449 | 0.0 | 3.55 Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 2.85 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.05915 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1627195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627195 -389.02812 -389.02812 140.55155 181.99246 18.849128 220.81305 -389.02812 0 1627200 -389.02855 -389.02855 152.18552 208.71481 -34.849431 282.69119 -389.02855 0 1627300 -389.02896 -389.02896 -16.96752 -17.683988 -23.95105 -9.2675231 -389.02896 0 1627400 -389.02898 -389.02898 -0.87991462 -3.4523109 -0.53294101 1.345508 -389.02898 0 1627500 -389.02898 -389.02898 -0.28620354 -0.83519139 -0.52361459 0.50019535 -389.02898 0 1627600 -389.02898 -389.02898 -0.0050962941 -0.013358612 0.010141483 -0.012071753 -389.02898 0 1627700 -389.02898 -389.02898 -0.0011121562 -0.0016034869 -0.00067815366 -0.0010548281 -389.02898 0 1627800 -389.02898 -389.02898 -1.0817501e-05 -7.3367233e-05 7.7706261e-05 -3.6791529e-05 -389.02898 0 1627900 -389.02898 -389.02898 9.5725557e-08 1.4151406e-07 8.7509841e-08 5.8152773e-08 -389.02898 0 1628000 -389.02898 -389.02898 -3.8195281e-09 -4.992209e-09 -4.999267e-09 -1.4671084e-09 -389.02898 0 1628037 -389.02898 -389.02898 1.0298603e-09 1.1838054e-09 7.3067042e-10 1.1751051e-09 -389.02898 0 Loop time of 0.954364 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028124499 -389.028984147 -389.028984147 Force two-norm initial, final = 0.3535 3.9007e-12 Force max component initial, final = 0.267915 1.43648e-12 Final line search alpha, max atom move = 1 1.43648e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81104 | 0.81104 | 0.81104 | 0.0 | 84.98 Neigh | 0.031244 | 0.031244 | 0.031244 | 0.0 | 3.27 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 2.84 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.10 Other | | 0.08389 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 1628037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628037 -389.03569 -389.03569 68.811315 103.37672 -3.0249388 106.08217 -389.03569 0 1628100 -389.03588 -389.03588 -1.0739398 0.8547356 -1.2755981 -2.8009569 -389.03588 0 1628200 -389.03589 -389.03589 -0.10629691 -0.19906969 0.028748204 -0.14856926 -389.03589 0 1628300 -389.03589 -389.03589 0.0035266423 0.0335021 0.0048748758 -0.027797049 -389.03589 0 1628400 -389.03589 -389.03589 6.2671883e-05 0.0019314833 -0.0018724254 0.00012895777 -389.03589 0 1628425 -389.03589 -389.03589 0.0022773033 -0.010350095 0.011811657 0.0053703476 -389.03589 0 Loop time of 0.43784 on 1 procs for 388 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 = -389.03569218 -389.035885623 -389.035885623 Force two-norm initial, final = 0.182217 2.038e-05 Force max component initial, final = 0.128743 1.43376e-05 Final line search alpha, max atom move = 1 1.43376e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36882 | 0.36882 | 0.36882 | 0.0 | 84.24 Neigh | 0.018423 | 0.018423 | 0.018423 | 0.0 | 4.21 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 2.87 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.10 Other | | 0.03751 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1628425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628425 -389.03642 -389.03642 -0.57851634 23.861764 -22.885704 -2.7116087 -389.03642 0 1628500 -389.03642 -389.03642 0.0005776573 0.0049299236 -0.0061359313 0.0029389796 -389.03642 0 1628600 -389.03642 -389.03642 0.0024912786 -0.00058290245 0.00029897305 0.0077577653 -389.03642 0 1628700 -389.03642 -389.03642 0.00063042831 0.0010025698 5.6040394e-05 0.00083267476 -389.03642 0 1628800 -389.03642 -389.03642 -2.0845557e-07 3.309211e-06 3.3314917e-06 -7.2660694e-06 -389.03642 0 1628900 -389.03642 -389.03642 -2.1735046e-08 -1.312477e-07 5.8148442e-08 7.8941149e-09 -389.03642 0 1628995 -389.03642 -389.03642 9.0534031e-09 1.9422323e-10 8.4818416e-09 1.8484144e-08 -389.03642 0 Loop time of 0.593053 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03641551 -389.036416778 -389.036416778 Force two-norm initial, final = 0.040277 2.59422e-11 Force max component initial, final = 0.0289623 2.24353e-11 Final line search alpha, max atom move = 1 2.24353e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52264 | 0.52264 | 0.52264 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 2.69 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.05379 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19394 ave 19394 max 19394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19394 Ave neighs/atom = 167.19 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 : 1628995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628995 -389.03021 -389.03021 -68.79726 -55.443685 -42.407888 -108.54021 -389.03021 0 1629000 -389.03032 -389.03032 51.160444 44.708016 -5.755728 114.52904 -389.03032 0 1629100 -389.03042 -389.03042 -0.48050061 -0.40206453 -0.54808184 -0.49135544 -389.03042 0 1629200 -389.03042 -389.03042 -0.91427113 -1.1932273 -0.46261568 -1.0869704 -389.03042 0 1629300 -389.03042 -389.03042 -0.46790956 -0.65354937 -0.011872577 -0.73830673 -389.03042 0 1629400 -389.03042 -389.03042 -0.082280624 -0.089283972 0.011123603 -0.1686815 -389.03042 0 1629500 -389.03042 -389.03042 -1.0036643e-05 0.00049732129 -3.964949e-06 -0.00052346627 -389.03042 0 1629600 -389.03042 -389.03042 -3.8867023e-06 -9.226768e-06 5.8946508e-06 -8.3279896e-06 -389.03042 0 1629700 -389.03042 -389.03042 -8.5501198e-09 -4.464649e-09 -2.1201851e-08 1.6140738e-11 -389.03042 0 1629781 -389.03042 -389.03042 5.0241813e-09 3.7829554e-09 5.1558222e-09 6.1337663e-09 -389.03042 0 Loop time of 0.846738 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03021473 -389.030420737 -389.030420737 Force two-norm initial, final = 0.1596 1.6132e-11 Force max component initial, final = 0.131741 7.44483e-12 Final line search alpha, max atom move = 1 7.44483e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73699 | 0.73699 | 0.73699 | 0.0 | 87.04 Neigh | 0.010012 | 0.010012 | 0.010012 | 0.0 | 1.18 Comm | 0.023352 | 0.023352 | 0.023352 | 0.0 | 2.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.10 Other | | 0.07532 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 1629781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629781 -389.01844 -389.01844 -136.73211 -133.55965 -62.787 -213.84968 -389.01844 0 1629800 -389.0191 -389.0191 -26.45131 14.217207 -22.095373 -71.475764 -389.0191 0 1629900 -389.01928 -389.01928 4.1785468 3.9600595 6.4925682 2.0830128 -389.01928 0 1630000 -389.01929 -389.01929 0.090253107 0.53857372 0.08045833 -0.34827273 -389.01929 0 1630100 -389.01929 -389.01929 0.87441413 0.47614258 1.3874217 0.75967816 -389.01929 0 1630200 -389.01929 -389.01929 0.12320692 -0.030341044 -0.12623096 0.52619276 -389.01929 0 1630300 -389.01929 -389.01929 0.00765761 0.0017780518 0.0047397931 0.016454985 -389.01929 0 1630400 -389.01929 -389.01929 0.036104758 0.049190485 0.0070996571 0.052024132 -389.01929 0 1630500 -389.01929 -389.01929 0.00016808017 0.0057561471 -0.0042106467 -0.0010412599 -389.01929 0 1630600 -389.01929 -389.01929 6.0664146e-07 4.6910987e-07 5.0599662e-07 8.448179e-07 -389.01929 0 1630678 -389.01929 -389.01929 1.3830409e-08 1.3382754e-08 1.3905412e-08 1.4203062e-08 -389.01929 0 Loop time of 0.972445 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018440211 -389.019285796 -389.019285796 Force two-norm initial, final = 0.321108 3.54261e-11 Force max component initial, final = 0.259529 1.72367e-11 Final line search alpha, max atom move = 1 1.72367e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83031 | 0.83031 | 0.83031 | 0.0 | 85.38 Neigh | 0.02827 | 0.02827 | 0.02827 | 0.0 | 2.91 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 2.84 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.09 Other | | 0.08515 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1630678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630678 -389.00402 -389.00402 -203.91968 -206.93842 -84.388137 -320.43249 -389.00402 0 1630700 -389.0058 -389.0058 -0.15040613 5.4777329 0.85680386 -6.7857552 -389.0058 0 1630800 -389.00607 -389.00607 -4.3374445 -8.288492 -6.4904888 1.7666471 -389.00607 0 1630900 -389.00607 -389.00607 -1.3381007 -2.9955058 0.15430563 -1.1731021 -389.00607 0 1631000 -389.00608 -389.00608 -0.67084896 0.19350553 -0.61396519 -1.5920872 -389.00608 0 1631100 -389.00608 -389.00608 0.30869504 -0.2020055 0.35526693 0.7728237 -389.00608 0 1631200 -389.00608 -389.00608 -0.00030206641 -0.0012538688 0.0012168165 -0.0008691469 -389.00608 0 1631300 -389.00608 -389.00608 -2.1457685e-05 -3.9868371e-05 -2.5838882e-05 1.3341966e-06 -389.00608 0 1631400 -389.00608 -389.00608 8.1858424e-09 -3.8382648e-08 1.0008164e-07 -3.7141464e-08 -389.00608 0 1631500 -389.00608 -389.00608 -1.2067044e-09 -1.8631181e-09 -6.5466261e-10 -1.1023326e-09 -389.00608 0 1631519 -389.00608 -389.00608 1.9306809e-09 3.5399156e-09 -1.7884329e-10 2.4309705e-09 -389.00608 0 Loop time of 0.920826 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004015188 -389.006076754 -389.006076754 Force two-norm initial, final = 0.482837 6.00213e-12 Force max component initial, final = 0.388781 4.29368e-12 Final line search alpha, max atom move = 1 4.29368e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78001 | 0.78001 | 0.78001 | 0.0 | 84.71 Neigh | 0.032071 | 0.032071 | 0.032071 | 0.0 | 3.48 Comm | 0.026589 | 0.026589 | 0.026589 | 0.0 | 2.89 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.10 Other | | 0.08107 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 66 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 : 1631519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631519 -388.99174 -388.99174 -270.16816 -271.84368 -107.90709 -430.75371 -388.99174 0 1631600 -388.99571 -388.99571 -1.6057837 -11.085414 3.8256054 2.442458 -388.99571 0 1631700 -388.99584 -388.99584 0.28089079 0.53991462 0.5135118 -0.21075405 -388.99584 0 1631800 -388.99584 -388.99584 0.26039107 0.64868338 0.14912796 -0.016638133 -388.99584 0 1631900 -388.99584 -388.99584 0.47590244 0.62673426 0.34516725 0.45580582 -388.99584 0 1632000 -388.99584 -388.99584 0.014457896 0.04166679 -0.041603295 0.043310195 -388.99584 0 1632030 -388.99584 -388.99584 0.053352858 0.076556188 0.02593308 0.057569305 -388.99584 0 Loop time of 0.591883 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991739972 -388.995838178 -388.995838178 Force two-norm initial, final = 0.643832 0.000121091 Force max component initial, final = 0.522422 9.28051e-05 Final line search alpha, max atom move = 1 9.28051e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48729 | 0.48729 | 0.48729 | 0.0 | 82.33 Neigh | 0.034389 | 0.034389 | 0.034389 | 0.0 | 5.81 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 3.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.0517 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 72 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632030 -388.98861 -388.98861 -334.47463 -324.36697 -134.06869 -544.98823 -388.98861 0 1632100 -388.99559 -388.99559 52.770929 40.346186 51.027756 66.938846 -388.99559 0 1632200 -388.99576 -388.99576 -0.9201442 1.2809379 -1.7514398 -2.2899308 -388.99576 0 1632300 -388.99577 -388.99577 -1.8335077 -1.8152937 -2.5813234 -1.1039062 -388.99577 0 1632400 -388.99577 -388.99577 0.84192005 4.4658607 -1.2059432 -0.73415732 -388.99577 0 1632500 -388.99577 -388.99577 0.31529851 0.35271697 0.39090213 0.20227644 -388.99577 0 1632600 -388.99577 -388.99577 0.086766992 0.046265346 0.13893931 0.075096322 -388.99577 0 1632700 -388.99577 -388.99577 0.0031423478 0.015644686 0.027191262 -0.033408905 -388.99577 0 1632800 -388.99577 -388.99577 0.0027149301 0.0027232208 0.0026093105 0.0028122588 -388.99577 0 1632900 -388.99577 -388.99577 3.0034244e-07 6.333055e-07 2.7022938e-07 -2.5075458e-09 -388.99577 0 1633000 -388.99577 -388.99577 -1.326464e-07 -2.2807348e-07 -6.9514724e-08 -1.0035099e-07 -388.99577 0 1633100 -388.99577 -388.99577 4.423584e-09 1.1093341e-08 -2.6886266e-09 4.866037e-09 -388.99577 0 1633142 -388.99577 -388.99577 -2.8433863e-09 -3.2029341e-09 -3.4149057e-09 -1.9123191e-09 -388.99577 0 Loop time of 1.23552 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988608329 -388.995773649 -388.995773649 Force two-norm initial, final = 0.802199 6.90585e-12 Force max component initial, final = 0.660576 4.13529e-12 Final line search alpha, max atom move = 1 4.13529e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 84.29 Neigh | 0.049554 | 0.049554 | 0.049554 | 0.0 | 4.01 Comm | 0.035661 | 0.035661 | 0.035661 | 0.0 | 2.89 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.10 Other | | 0.1075 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 97 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 : 1633142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633142 -389.0035 -389.0035 -389.69936 -356.31412 -160.35263 -652.43134 -389.0035 0 1633200 -389.01308 -389.01308 32.658655 26.184146 40.988807 30.803014 -389.01308 0 1633300 -389.01429 -389.01429 -3.2931224 -7.0412495 8.3763463 -11.214464 -389.01429 0 1633400 -389.0143 -389.0143 -2.4614587 -2.6207792 -3.9515444 -0.8120525 -389.0143 0 1633500 -389.0143 -389.0143 -0.90712402 1.1237297 -1.5867351 -2.2583666 -389.0143 0 1633600 -389.01431 -389.01431 -0.1744305 -0.1375479 -0.53828291 0.1525393 -389.01431 0 1633700 -389.01431 -389.01431 -0.37285717 -0.015231021 -0.66851816 -0.43482234 -389.01431 0 1633800 -389.01431 -389.01431 -0.19032274 -0.63655968 -0.029409167 0.095000634 -389.01431 0 1633900 -389.01431 -389.01431 0.002384974 0.003728461 0.0021918358 0.0012346253 -389.01431 0 1634000 -389.01431 -389.01431 -0.00011783689 0.00039306008 -0.00037977865 -0.00036679212 -389.01431 0 1634100 -389.01431 -389.01431 -1.2988982e-07 -6.4371363e-07 -9.0408005e-07 1.1581242e-06 -389.01431 0 1634200 -389.01431 -389.01431 -6.8705524e-08 -1.4376922e-07 -2.0079457e-07 1.3844722e-07 -389.01431 0 1634300 -389.01431 -389.01431 -2.2181079e-09 2.5719358e-09 -1.5591914e-08 6.3656546e-09 -389.01431 0 1634400 -389.01431 -389.01431 7.2487825e-09 6.2107247e-09 9.9411773e-09 5.5944456e-09 -389.01431 0 1634448 -389.01431 -389.01431 -3.7533292e-09 -2.5477191e-09 -3.907029e-09 -4.8052395e-09 -389.01431 0 Loop time of 1.44578 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 = -389.003502104 -389.014306605 -389.014306605 Force two-norm initial, final = 0.942159 8.46873e-12 Force max component initial, final = 0.790166 5.81982e-12 Final line search alpha, max atom move = 1 5.81982e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2373 | 1.2373 | 1.2373 | 0.0 | 85.58 Neigh | 0.038199 | 0.038199 | 0.038199 | 0.0 | 2.64 Comm | 0.040769 | 0.040769 | 0.040769 | 0.0 | 2.82 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.10 Other | | 0.1277 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 81 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 : 1634448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634448 -389.04439 -389.04439 -423.17037 -356.09699 -181.05562 -732.3585 -389.04439 0 1634500 -389.05684 -389.05684 15.559484 12.997512 16.198931 17.482009 -389.05684 0 1634600 -389.05777 -389.05777 5.6705609 8.7673971 2.5505715 5.6937143 -389.05777 0 1634700 -389.05778 -389.05778 3.074698 5.3330934 2.5444343 1.3465663 -389.05778 0 1634800 -389.05779 -389.05779 0.38903379 -6.0057443 7.9152431 -0.74239742 -389.05779 0 1634900 -389.05779 -389.05779 -0.70533989 -0.90120177 -0.88359378 -0.33122412 -389.05779 0 1635000 -389.05779 -389.05779 -0.16448662 -0.18461156 -0.35974073 0.050892412 -389.05779 0 1635100 -389.05779 -389.05779 -0.046628887 0.2059818 -0.17950767 -0.1663608 -389.05779 0 1635200 -389.05779 -389.05779 -0.0051130322 -0.0051509718 -0.0048041935 -0.0053839313 -389.05779 0 1635300 -389.05779 -389.05779 -5.9496735e-06 1.0451959e-05 -6.0984583e-05 3.2683603e-05 -389.05779 0 1635400 -389.05779 -389.05779 -5.7357034e-07 6.9018628e-07 -1.6152424e-06 -7.9565489e-07 -389.05779 0 1635500 -389.05779 -389.05779 -3.7530393e-09 -1.0085846e-08 -1.1993808e-08 1.0820536e-08 -389.05779 0 1635592 -389.05779 -389.05779 4.9863012e-09 6.3127536e-09 3.9689975e-09 4.6771524e-09 -389.05779 0 Loop time of 1.2649 on 1 procs for 1144 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044385362 -389.057789798 -389.057789798 Force two-norm initial, final = 1.03494 1.08718e-11 Force max component initial, final = 0.88607 7.62942e-12 Final line search alpha, max atom move = 1 7.62942e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 83.52 Neigh | 0.061046 | 0.061046 | 0.061046 | 0.0 | 4.83 Comm | 0.036968 | 0.036968 | 0.036968 | 0.0 | 2.92 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.10 Other | | 0.1089 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 125 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635592 -389.11293 -389.11293 -424.09016 -319.79321 -189.57642 -762.90085 -389.11293 0 1635600 -389.11995 -389.11995 123.6087 121.03492 122.69074 127.10044 -389.11995 0 1635700 -389.1262 -389.1262 -6.2774319 -4.1011918 16.219013 -30.950117 -389.1262 0 1635800 -389.1263 -389.1263 1.1693151 -3.9912567 7.7704845 -0.27128237 -389.1263 0 1635900 -389.12631 -389.12631 -4.1880936 -6.4685926 -4.1970537 -1.8986346 -389.12631 0 1636000 -389.12631 -389.12631 2.2344212 2.2121495 2.2063728 2.2847413 -389.12631 0 1636100 -389.12631 -389.12631 -0.5158061 -0.080030076 -0.52367942 -0.94370882 -389.12631 0 1636200 -389.12631 -389.12631 -0.10662651 -0.14597139 -0.097078255 -0.076829875 -389.12631 0 1636300 -389.12631 -389.12631 -0.088617403 -0.27915381 -0.09045343 0.10375503 -389.12631 0 1636400 -389.12631 -389.12631 -0.0022576291 -0.0052274315 0.053596923 -0.055142379 -389.12631 0 1636500 -389.12631 -389.12631 -0.00015864301 -0.0025473245 0.0019155308 0.00015586461 -389.12631 0 1636600 -389.12631 -389.12631 -5.6846646e-05 -6.7831043e-05 -4.7429758e-05 -5.5279138e-05 -389.12631 0 1636700 -389.12631 -389.12631 1.0509482e-08 5.1567051e-09 4.6668821e-08 -2.029708e-08 -389.12631 0 1636790 -389.12631 -389.12631 -1.6742698e-09 -1.7039019e-08 1.4315089e-09 1.0584701e-08 -389.12631 0 Loop time of 1.32271 on 1 procs for 1198 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112933565 -389.126312435 -389.126312435 Force two-norm initial, final = 1.0543 2.46004e-11 Force max component initial, final = 0.922006 2.05694e-11 Final line search alpha, max atom move = 1 2.05694e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1047 | 1.1047 | 1.1047 | 0.0 | 83.52 Neigh | 0.06316 | 0.06316 | 0.06316 | 0.0 | 4.78 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 2.95 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.10 Other | | 0.1144 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 130 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 : 1636790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636790 -389.20176 -389.20176 -392.71876 -258.77142 -182.56877 -736.8161 -389.20176 0 1636800 -389.2087 -389.2087 447.53645 221.89333 282.53941 838.1766 -389.2087 0 1636900 -389.21265 -389.21265 1.965253 3.9597321 3.7278657 -1.7918387 -389.21265 0 1637000 -389.21279 -389.21279 -0.81455942 -0.65604239 -1.025712 -0.76192387 -389.21279 0 1637100 -389.21279 -389.21279 1.8233207 1.5601091 1.6750933 2.2347595 -389.21279 0 1637200 -389.21279 -389.21279 0.019194421 0.055281351 0.025980408 -0.023678497 -389.21279 0 1637300 -389.21279 -389.21279 0.00064345452 -0.001314702 0.00050269195 0.0027423736 -389.21279 0 1637383 -389.21279 -389.21279 -0.0013619294 -0.0011931187 -0.0016313078 -0.0012613615 -389.21279 0 Loop time of 0.706926 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201760038 -389.212792422 -389.212792422 Force two-norm initial, final = 0.997269 2.88649e-06 Force max component initial, final = 0.889558 1.96775e-06 Final line search alpha, max atom move = 1 1.96775e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55835 | 0.55835 | 0.55835 | 0.0 | 78.98 Neigh | 0.06764 | 0.06764 | 0.06764 | 0.0 | 9.57 Comm | 0.022272 | 0.022272 | 0.022272 | 0.0 | 3.15 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.05793 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 138 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 : 1637383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637383 -389.29831 -389.29831 -340.46196 -193.24169 -162.21845 -665.92574 -389.29831 0 1637400 -389.30431 -389.30431 -37.684465 -17.36683 -10.897229 -84.789337 -389.30431 0 1637500 -389.30612 -389.30612 0.60209049 3.4079577 -1.713971 0.11228476 -389.30612 0 1637600 -389.30618 -389.30618 -0.93784432 1.5789078 -2.5829059 -1.8095349 -389.30618 0 1637700 -389.30618 -389.30618 -0.28852375 -0.23785137 -0.053669063 -0.57405082 -389.30618 0 1637800 -389.30618 -389.30618 3.0929276e-05 -4.6551974e-05 5.9993593e-05 7.9346208e-05 -389.30618 0 1637900 -389.30618 -389.30618 2.4670507e-07 -1.0583556e-05 -9.6201711e-07 1.2285688e-05 -389.30618 0 1638000 -389.30618 -389.30618 -1.1752503e-07 -1.0629786e-07 -9.6722731e-09 -2.3660497e-07 -389.30618 0 1638038 -389.30618 -389.30618 -1.0587621e-08 -1.6459764e-08 -5.8315895e-09 -9.4715088e-09 -389.30618 0 Loop time of 0.725059 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298307332 -389.30618133 -389.30618133 Force two-norm initial, final = 0.885596 2.51079e-11 Force max component initial, final = 0.803276 1.98372e-11 Final line search alpha, max atom move = 1 1.98372e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59421 | 0.59421 | 0.59421 | 0.0 | 81.95 Neigh | 0.046688 | 0.046688 | 0.046688 | 0.0 | 6.44 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 3.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.06154 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 1638038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638038 -389.3903 -389.3903 -280.82438 -140.15209 -133.51131 -568.80974 -389.3903 0 1638100 -389.39514 -389.39514 53.484844 128.50139 81.99617 -50.043031 -389.39514 0 1638200 -389.39532 -389.39532 -2.4768682 -2.6677217 -3.4053423 -1.3575405 -389.39532 0 1638300 -389.39532 -389.39532 -1.1543677 -1.9885295 -0.74172112 -0.73285249 -389.39532 0 1638400 -389.39533 -389.39533 -1.8148082 1.5789433 -1.5578366 -5.4655315 -389.39533 0 1638500 -389.39533 -389.39533 0.20147089 0.30444127 0.17874938 0.12122204 -389.39533 0 1638600 -389.39533 -389.39533 0.036624034 0.046106685 0.02009031 0.043675106 -389.39533 0 1638700 -389.39533 -389.39533 0.0039471695 -0.0033922957 0.012194855 0.003038949 -389.39533 0 1638800 -389.39533 -389.39533 0.00017759116 0.0032878523 0.00079639012 -0.003551469 -389.39533 0 1638900 -389.39533 -389.39533 8.2357033e-07 7.1805729e-07 9.1943057e-07 8.3322314e-07 -389.39533 0 1638943 -389.39533 -389.39533 -6.7249834e-09 -5.6629916e-09 -8.5875327e-09 -5.9244259e-09 -389.39533 0 Loop time of 0.983271 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390304515 -389.395328252 -389.395328252 Force two-norm initial, final = 0.746364 1.9969e-11 Force max component initial, final = 0.68567 1.03466e-11 Final line search alpha, max atom move = 1 1.03466e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82501 | 0.82501 | 0.82501 | 0.0 | 83.91 Neigh | 0.043208 | 0.043208 | 0.043208 | 0.0 | 4.39 Comm | 0.028646 | 0.028646 | 0.028646 | 0.0 | 2.91 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.10 Other | | 0.08526 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 1638943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638943 -389.46845 -389.46845 -223.20572 -108.10583 -101.12136 -460.38997 -389.46845 0 1639000 -389.47114 -389.47114 -62.626639 -7.3749773 -88.070037 -92.434903 -389.47114 0 1639100 -389.47128 -389.47128 2.4639117 1.6143676 0.91427923 4.8630884 -389.47128 0 1639200 -389.47129 -389.47129 3.1463978 -0.3521671 3.666537 6.1248234 -389.47129 0 1639300 -389.4713 -389.4713 5.4081396 8.7140175 8.5470058 -1.0366044 -389.4713 0 1639400 -389.47132 -389.47132 0.46686873 -0.27803126 0.96856469 0.71007276 -389.47132 0 1639500 -389.47132 -389.47132 -0.013495356 0.086956683 -0.11626018 -0.011182569 -389.47132 0 1639600 -389.47132 -389.47132 0.0017260247 -0.034181198 0.031286482 0.0080727901 -389.47132 0 1639700 -389.47132 -389.47132 0.023080975 0.027907703 0.010825052 0.030510171 -389.47132 0 1639800 -389.47132 -389.47132 -0.0012343929 1.8475982e-05 -0.00038838771 -0.0033332671 -389.47132 0 1639900 -389.47132 -389.47132 4.1481797e-06 1.0009371e-05 -1.5813936e-05 1.8249104e-05 -389.47132 0 1640000 -389.47132 -389.47132 5.2505901e-09 3.7606876e-09 7.8671798e-09 4.123903e-09 -389.47132 0 1640100 -389.47132 -389.47132 1.4081268e-08 2.0984399e-09 2.2311426e-08 1.7833938e-08 -389.47132 0 1640135 -389.47132 -389.47132 2.7309307e-09 -1.1022873e-09 -2.9099877e-09 1.2205067e-08 -389.47132 0 Loop time of 1.33383 on 1 procs for 1192 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468448757 -389.471324468 -389.471324468 Force two-norm initial, final = 0.599145 1.53299e-11 Force max component initial, final = 0.554701 1.4708e-11 Final line search alpha, max atom move = 1 1.4708e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1088 | 1.1088 | 1.1088 | 0.0 | 83.13 Neigh | 0.068104 | 0.068104 | 0.068104 | 0.0 | 5.11 Comm | 0.039797 | 0.039797 | 0.039797 | 0.0 | 2.98 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.09 Other | | 0.1156 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640135 -389.52684 -389.52684 -168.14896 -91.731808 -68.165946 -344.54913 -389.52684 0 1640200 -389.52815 -389.52815 5.6852789 8.8679844 4.1163959 4.0714566 -389.52815 0 1640300 -389.52824 -389.52824 -1.0788091 -4.1010273 0.96130031 -0.096700195 -389.52824 0 1640400 -389.52824 -389.52824 -0.74518897 -1.3948603 -1.123442 0.28273544 -389.52824 0 1640500 -389.52825 -389.52825 -0.030196114 -1.4034513 0.98197037 0.3308926 -389.52825 0 1640600 -389.52825 -389.52825 -0.033538694 -0.055064786 -0.034052396 -0.011498899 -389.52825 0 1640700 -389.52825 -389.52825 -0.13282581 -0.17649165 -0.13059678 -0.091389016 -389.52825 0 1640800 -389.52825 -389.52825 -0.0065648403 -0.0025710827 -0.0021516908 -0.014971747 -389.52825 0 1640900 -389.52825 -389.52825 -0.0042965392 -0.0060090871 -0.0056226742 -0.0012578562 -389.52825 0 1641000 -389.52825 -389.52825 -1.4656598e-05 -8.6596187e-06 -1.7432068e-05 -1.7878108e-05 -389.52825 0 1641100 -389.52825 -389.52825 3.0189e-07 5.9828935e-07 2.1375716e-07 9.3623482e-08 -389.52825 0 1641200 -389.52825 -389.52825 3.3470473e-10 3.6139522e-10 8.1895755e-10 -1.7623858e-10 -389.52825 0 1641251 -389.52825 -389.52825 -2.6033497e-10 -7.4009245e-10 -8.0540524e-10 7.6449277e-10 -389.52825 0 Loop time of 1.20767 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526840336 -389.528245385 -389.528245385 Force two-norm initial, final = 0.447987 2.64349e-12 Force max component initial, final = 0.414981 9.69754e-13 Final line search alpha, max atom move = 1 9.69754e-13 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 84.35 Neigh | 0.048087 | 0.048087 | 0.048087 | 0.0 | 3.98 Comm | 0.035193 | 0.035193 | 0.035193 | 0.0 | 2.91 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.10 Other | | 0.1043 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 100 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 : 1641251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641251 -389.56251 -389.56251 -111.76987 -75.181871 -36.538549 -223.58919 -389.56251 0 1641300 -389.56299 -389.56299 -0.98222467 -3.1618185 1.8589285 -1.643784 -389.56299 0 1641400 -389.56302 -389.56302 1.4827764 2.3191722 -0.13565644 2.2648134 -389.56302 0 1641500 -389.56302 -389.56302 0.038678705 0.030268572 0.012748473 0.07301907 -389.56302 0 1641600 -389.56302 -389.56302 1.8778396e-05 -0.00010383387 -0.00010805752 0.00026822658 -389.56302 0 1641618 -389.56302 -389.56302 3.1245951e-05 3.6315095e-05 1.4356185e-05 4.3066574e-05 -389.56302 0 Loop time of 0.420828 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56251144 -389.563019001 -389.563019001 Force two-norm initial, final = 0.293008 9.08898e-07 Force max component initial, final = 0.269227 2.83079e-07 Final line search alpha, max atom move = 1 2.83079e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34409 | 0.34409 | 0.34409 | 0.0 | 81.77 Neigh | 0.027043 | 0.027043 | 0.027043 | 0.0 | 6.43 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 3.08 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.09 Other | | 0.03625 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1641618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641618 -389.57508 -389.57508 -51.676845 -46.625332 -7.5979455 -100.80726 -389.57508 0 1641700 -389.57516 -389.57516 2.8085559 3.0613811 1.143881 4.2204055 -389.57516 0 1641800 -389.57516 -389.57516 0.54909346 0.59738733 -0.21668652 1.2665796 -389.57516 0 1641900 -389.57516 -389.57516 0.76754092 1.2985209 0.32838976 0.67571214 -389.57516 0 1642000 -389.57516 -389.57516 0.0022782498 -0.2916851 0.27663928 0.021880571 -389.57516 0 1642100 -389.57516 -389.57516 0.16036673 0.24725991 -0.0010997745 0.23494005 -389.57516 0 1642200 -389.57516 -389.57516 -0.0055128065 0.044620115 -0.0057242239 -0.055434311 -389.57516 0 1642300 -389.57516 -389.57516 -0.2219545 -0.25352954 -0.26243038 -0.14990358 -389.57516 0 1642370 -389.57516 -389.57516 0.00031893895 0.00061141147 0.0014114777 -0.0010660723 -389.57516 0 Loop time of 0.781445 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.575082583 -389.575160949 -389.575160949 Force two-norm initial, final = 0.135394 3.50108e-06 Force max component initial, final = 0.121364 1.69912e-06 Final line search alpha, max atom move = 1 1.69912e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68012 | 0.68012 | 0.68012 | 0.0 | 87.03 Neigh | 0.0093939 | 0.0093939 | 0.0093939 | 0.0 | 1.20 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 2.76 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Other | | 0.06941 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 1642370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642370 -389.56645 -389.56645 7.2743676 -10.9184 16.475021 16.266482 -389.56645 0 1642400 -389.56647 -389.56647 -1.723666 -1.7921063 -3.1041893 -0.27470245 -389.56647 0 1642500 -389.56647 -389.56647 -1.1998152 -1.4574262 -1.8062746 -0.33574485 -389.56647 0 1642600 -389.56647 -389.56647 -0.46926003 -0.48549995 -0.78700998 -0.13527017 -389.56647 0 1642700 -389.56647 -389.56647 -0.14620991 -0.19462494 -0.22792171 -0.016083078 -389.56647 0 1642800 -389.56647 -389.56647 -0.00049571929 -0.00043627102 -0.00065955641 -0.00039133044 -389.56647 0 1642900 -389.56647 -389.56647 2.1709842e-05 1.781527e-05 3.6718194e-05 1.0596061e-05 -389.56647 0 1643000 -389.56647 -389.56647 -4.734275e-07 -9.6765677e-07 -6.0955943e-07 1.569337e-07 -389.56647 0 1643100 -389.56647 -389.56647 3.2998611e-09 -2.2736525e-08 1.6017625e-08 1.6618484e-08 -389.56647 0 1643194 -389.56647 -389.56647 -8.5346651e-10 -5.3723456e-09 5.6782954e-10 2.2441165e-09 -389.56647 0 Loop time of 0.858681 on 1 procs for 824 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566449862 -389.566468157 -389.566468157 Force two-norm initial, final = 0.0345835 9.33503e-12 Force max component initial, final = 0.0198333 6.46769e-12 Final line search alpha, max atom move = 1 6.46769e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75417 | 0.75417 | 0.75417 | 0.0 | 87.83 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.41 Comm | 0.023241 | 0.023241 | 0.023241 | 0.0 | 2.71 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.10 Other | | 0.07669 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1643194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643194 -389.54039 -389.54039 60.489018 25.800557 33.787616 121.87888 -389.54039 0 1643200 -389.54052 -389.54052 11.513765 12.5247 12.430217 9.5863785 -389.54052 0 1643300 -389.5406 -389.5406 -1.8929226 -3.5036262 -2.5844637 0.40932214 -389.5406 0 1643400 -389.5406 -389.5406 -1.0536709 -2.0414968 -0.7643385 -0.35517728 -389.5406 0 1643500 -389.5406 -389.5406 -0.64169942 -0.069161109 -0.68533802 -1.1705991 -389.5406 0 1643600 -389.5406 -389.5406 0.030898988 0.031998542 0.30453676 -0.24383834 -389.5406 0 1643700 -389.5406 -389.5406 -0.00028561207 -0.0015155818 -0.0080818218 0.0087405674 -389.5406 0 1643800 -389.5406 -389.5406 -2.559265e-07 9.9078969e-06 2.3974537e-06 -1.307313e-05 -389.5406 0 1643900 -389.5406 -389.5406 -2.912005e-07 -2.4986594e-07 -3.2101238e-07 -3.0272317e-07 -389.5406 0 1644000 -389.5406 -389.5406 -2.0594386e-09 -4.3594066e-09 1.6635714e-09 -3.4824808e-09 -389.5406 0 1644054 -389.5406 -389.5406 -1.1204172e-09 -1.4033741e-09 -1.6055397e-09 -3.5233779e-10 -389.5406 0 Loop time of 0.924702 on 1 procs for 860 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 = -389.540389812 -389.540603246 -389.540603246 Force two-norm initial, final = 0.161209 2.82216e-12 Force max component initial, final = 0.146724 1.93304e-12 Final line search alpha, max atom move = 1 1.93304e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78998 | 0.78998 | 0.78998 | 0.0 | 85.43 Neigh | 0.026883 | 0.026883 | 0.026883 | 0.0 | 2.91 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 2.82 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.10 Other | | 0.08064 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1644054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644054 -389.50195 -389.50195 104.57958 59.010163 43.208723 211.51984 -389.50195 0 1644100 -389.50247 -389.50247 -7.2012615 -4.0156159 -9.278841 -8.3093277 -389.50247 0 1644200 -389.5025 -389.5025 1.1130776 1.8589731 1.410249 0.070010699 -389.5025 0 1644300 -389.5025 -389.5025 0.95534074 0.72913892 0.095519008 2.0413643 -389.5025 0 1644400 -389.5025 -389.5025 0.69766577 0.55949349 0.32682287 1.2066809 -389.5025 0 1644500 -389.5025 -389.5025 -0.51642388 -0.43076211 -0.58018576 -0.53832377 -389.5025 0 1644600 -389.5025 -389.5025 -0.0019505603 -0.012789999 0.12393129 -0.11699298 -389.5025 0 1644700 -389.5025 -389.5025 0.12152306 0.12847308 0.1182447 0.11785141 -389.5025 0 1644778 -389.5025 -389.5025 -0.0039890791 -0.020556973 0.023830722 -0.015240987 -389.5025 0 Loop time of 0.828531 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501954256 -389.502502817 -389.502502817 Force two-norm initial, final = 0.276868 5.03441e-05 Force max component initial, final = 0.254661 2.86976e-05 Final line search alpha, max atom move = 1 2.86976e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69499 | 0.69499 | 0.69499 | 0.0 | 83.88 Neigh | 0.036372 | 0.036372 | 0.036372 | 0.0 | 4.39 Comm | 0.024072 | 0.024072 | 0.024072 | 0.0 | 2.91 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.07217 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 69 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 : 1644778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644778 -389.53845 -389.53845 -97.610635 -38.696678 -57.252655 -196.88257 -389.53845 0 1644800 -389.53888 -389.53888 -1.9681241 -17.150498 -27.248066 38.494192 -389.53888 0 1644900 -389.53895 -389.53895 -4.3861648 -2.1136304 -4.4055233 -6.6393406 -389.53895 0 1645000 -389.53895 -389.53895 -1.1951069 -2.5965586 -0.96570011 -0.023062067 -389.53895 0 1645100 -389.53895 -389.53895 -0.59057099 -0.30389515 -0.14096664 -1.3268512 -389.53895 0 1645200 -389.53895 -389.53895 -0.12520384 -0.12670186 -0.23341636 -0.015493308 -389.53895 0 1645300 -389.53895 -389.53895 -0.17565427 -0.49665059 -0.052477069 0.022164856 -389.53895 0 1645400 -389.53895 -389.53895 -0.29218682 -0.22737984 -0.32183525 -0.32734538 -389.53895 0 1645500 -389.53895 -389.53895 -0.032838277 -0.048099973 -0.097163602 0.046748744 -389.53895 0 1645600 -389.53895 -389.53895 -0.0024520669 -0.0023792065 -0.0026595202 -0.0023174741 -389.53895 0 1645700 -389.53895 -389.53895 4.6760098e-05 9.1189181e-05 8.3863363e-05 -3.4772251e-05 -389.53895 0 1645800 -389.53895 -389.53895 2.5750184e-06 -2.9645606e-06 -3.6639786e-06 1.4353595e-05 -389.53895 0 1645900 -389.53895 -389.53895 -3.9685155e-07 -4.5208199e-07 -4.0622148e-07 -3.3225119e-07 -389.53895 0 1645957 -389.53895 -389.53895 -3.0452552e-09 -1.1415002e-08 -5.3505417e-11 2.3327418e-09 -389.53895 0 Loop time of 1.27741 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538454824 -389.538952707 -389.538952707 Force two-norm initial, final = 0.25871 1.57729e-11 Force max component initial, final = 0.237074 1.37429e-11 Final line search alpha, max atom move = 1 1.37429e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 86.56 Neigh | 0.022672 | 0.022672 | 0.022672 | 0.0 | 1.77 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 2.75 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.10 Other | | 0.1123 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 51 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 : 1645957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645957 -389.49566 -389.49566 134.4043 78.719766 52.965236 271.52789 -389.49566 0 1646000 -389.49638 -389.49638 -11.687293 -54.689378 13.017382 6.6101172 -389.49638 0 1646100 -389.49644 -389.49644 4.6288056 4.8158382 5.7740915 3.296487 -389.49644 0 1646200 -389.49644 -389.49644 -0.091069185 -0.29333312 0.5543178 -0.53419224 -389.49644 0 1646300 -389.49644 -389.49644 0.043078936 -0.20926381 0.13549045 0.20301017 -389.49644 0 1646400 -389.49644 -389.49644 -0.047531579 -0.037864743 -0.055502909 -0.049227086 -389.49644 0 1646500 -389.49644 -389.49644 -0.00013787696 -0.0005143233 -0.00083527319 0.00093596563 -389.49644 0 1646600 -389.49644 -389.49644 0.0041987748 0.0037530194 0.0046201121 0.004223193 -389.49644 0 1646618 -389.49644 -389.49644 -0.0007135597 -0.0013015451 -0.00089664855 5.7514519e-05 -389.49644 0 Loop time of 0.728244 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49566064 -389.496437209 -389.496437209 Force two-norm initial, final = 0.353367 2.01859e-06 Force max component initial, final = 0.326912 1.56732e-06 Final line search alpha, max atom move = 1 1.56732e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60921 | 0.60921 | 0.60921 | 0.0 | 83.66 Neigh | 0.035042 | 0.035042 | 0.035042 | 0.0 | 4.81 Comm | 0.021241 | 0.021241 | 0.021241 | 0.0 | 2.92 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.10 Other | | 0.06187 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1646618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646618 -389.45058 -389.45058 156.68181 96.777335 51.453293 321.8148 -389.45058 0 1646700 -389.4516 -389.4516 -6.8998531 -5.5696556 -7.0091537 -8.1207501 -389.4516 0 1646800 -389.45163 -389.45163 -0.071862775 -0.12914174 -0.13587447 0.049427888 -389.45163 0 1646900 -389.45163 -389.45163 -0.28218193 -0.47655668 -0.67986807 0.30987894 -389.45163 0 1646985 -389.45163 -389.45163 -0.0082054029 -0.0054708835 -0.0012225623 -0.017922763 -389.45163 0 Loop time of 0.425681 on 1 procs for 367 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 = -389.450576962 -389.451630716 -389.451630716 Force two-norm initial, final = 0.416583 4.17798e-05 Force max component initial, final = 0.387532 2.158e-05 Final line search alpha, max atom move = 1 2.158e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35232 | 0.35232 | 0.35232 | 0.0 | 82.77 Neigh | 0.024059 | 0.024059 | 0.024059 | 0.0 | 5.65 Comm | 0.012562 | 0.012562 | 0.012562 | 0.0 | 2.95 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.03624 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1646985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646985 -389.40813 -389.40813 166.99782 104.99335 47.024036 348.97606 -389.40813 0 1647000 -389.40891 -389.40891 -35.712066 -52.512093 -37.601067 -17.023038 -389.40891 0 1647100 -389.40931 -389.40931 0.054767514 -1.348783 1.6894011 -0.17631559 -389.40931 0 1647200 -389.40932 -389.40932 2.9005989 2.3325639 3.7282951 2.6409378 -389.40932 0 1647300 -389.40932 -389.40932 1.1342536 0.49616492 1.5228888 1.3837071 -389.40932 0 1647400 -389.40932 -389.40932 0.27468712 0.25299792 0.27298273 0.2980807 -389.40932 0 1647500 -389.40932 -389.40932 -0.097472386 -0.1172068 -0.083332978 -0.091877375 -389.40932 0 1647600 -389.40932 -389.40932 0.0086598555 0.028284446 0.0070955511 -0.0094004307 -389.40932 0 1647700 -389.40932 -389.40932 5.3985844e-05 -0.00011690316 -0.00016366761 0.0004425283 -389.40932 0 1647800 -389.40932 -389.40932 -1.2802653e-06 5.364798e-05 4.7284728e-06 -6.2217249e-05 -389.40932 0 1647900 -389.40932 -389.40932 4.0236346e-09 1.2333199e-08 1.1029783e-08 -1.1292077e-08 -389.40932 0 1647920 -389.40932 -389.40932 1.1796398e-08 1.4101426e-08 1.3111116e-08 8.1766512e-09 -389.40932 0 Loop time of 1.03408 on 1 procs for 935 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408125541 -389.409318188 -389.409318188 Force two-norm initial, final = 0.449161 2.84219e-11 Force max component initial, final = 0.42034 1.69888e-11 Final line search alpha, max atom move = 1 1.69888e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86815 | 0.86815 | 0.86815 | 0.0 | 83.95 Neigh | 0.046916 | 0.046916 | 0.046916 | 0.0 | 4.54 Comm | 0.029828 | 0.029828 | 0.029828 | 0.0 | 2.88 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.09 Other | | 0.088 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1647920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647920 -389.37205 -389.37205 164.51846 100.87549 40.987185 351.6927 -389.37205 0 1648000 -389.37317 -389.37317 38.323474 24.63179 54.251759 36.086873 -389.37317 0 1648100 -389.37319 -389.37319 0.17559915 -2.5741237 3.2607707 -0.15984957 -389.37319 0 1648200 -389.37319 -389.37319 0.70116377 -0.35617309 -0.37490323 2.8345676 -389.37319 0 1648300 -389.37319 -389.37319 -0.27930262 -0.14472906 -0.54329738 -0.14988142 -389.37319 0 1648400 -389.37319 -389.37319 -0.11555503 0.063569649 -0.34915218 -0.061082568 -389.37319 0 1648500 -389.37319 -389.37319 -0.088473528 0.034712535 -0.22186249 -0.078270636 -389.37319 0 1648600 -389.37319 -389.37319 -0.042039539 -0.082228015 -0.0010333538 -0.042857248 -389.37319 0 1648700 -389.37319 -389.37319 0.0080704981 0.0095532723 0.007135987 0.007522235 -389.37319 0 1648800 -389.37319 -389.37319 0.00021685628 0.00013576658 0.00023331561 0.00028148664 -389.37319 0 1648900 -389.37319 -389.37319 -1.6113468e-06 -3.6770861e-05 -9.0001301e-06 4.0936951e-05 -389.37319 0 1649000 -389.37319 -389.37319 1.696695e-08 -4.4476395e-08 -3.5068481e-08 1.3044573e-07 -389.37319 0 1649053 -389.37319 -389.37319 2.6677351e-08 3.0705227e-08 3.0772983e-08 1.8553843e-08 -389.37319 0 Loop time of 1.21213 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372051345 -389.373194353 -389.373194353 Force two-norm initial, final = 0.448931 6.30511e-11 Force max component initial, final = 0.423726 3.70936e-11 Final line search alpha, max atom move = 1 3.70936e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 86.02 Neigh | 0.027813 | 0.027813 | 0.027813 | 0.0 | 2.29 Comm | 0.034082 | 0.034082 | 0.034082 | 0.0 | 2.81 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.10 Other | | 0.1061 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1649053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649053 -389.34466 -389.34466 148.69957 82.258484 34.124132 329.71609 -389.34466 0 1649100 -389.34549 -389.34549 10.100457 11.603077 7.6239744 11.074319 -389.34549 0 1649200 -389.34557 -389.34557 -7.0485732 -3.3369206 -15.170139 -2.6386603 -389.34557 0 1649300 -389.34557 -389.34557 -1.5935676 -1.04902 -2.7701785 -0.96150426 -389.34557 0 1649400 -389.34557 -389.34557 -1.3185277 -1.4548712 -0.51609631 -1.9846156 -389.34557 0 1649500 -389.34558 -389.34558 0.0164404 -0.057666401 0.075207846 0.031779755 -389.34558 0 1649600 -389.34558 -389.34558 0.00026426319 -0.00013158207 0.00048946294 0.00043490872 -389.34558 0 1649700 -389.34558 -389.34558 4.6730736e-05 8.8977945e-05 3.0733573e-05 2.0480689e-05 -389.34558 0 1649716 -389.34558 -389.34558 -4.1302878e-05 -4.9265381e-05 -5.5349118e-06 -6.9108341e-05 -389.34558 0 Loop time of 0.750799 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344659046 -389.345575612 -389.345575612 Force two-norm initial, final = 0.415404 1.03151e-07 Force max component initial, final = 0.397357 8.32733e-08 Final line search alpha, max atom move = 1 8.32733e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62022 | 0.62022 | 0.62022 | 0.0 | 82.61 Neigh | 0.043874 | 0.043874 | 0.043874 | 0.0 | 5.84 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 2.97 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.06359 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1649716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649716 -389.32691 -389.32691 124.73164 54.245497 29.877395 290.07203 -389.32691 0 1649800 -389.3275 -389.3275 2.2553776 -4.1287213 12.191704 -1.2968494 -389.3275 0 1649900 -389.32752 -389.32752 0.24477155 0.22327962 0.25742832 0.25360672 -389.32752 0 1650000 -389.32752 -389.32752 0.24129857 0.31613406 0.39637088 0.011390765 -389.32752 0 1650100 -389.32752 -389.32752 -0.019866872 -0.00087489656 -0.023790426 -0.034935293 -389.32752 0 1650200 -389.32752 -389.32752 0.0020022392 0.022167368 0.0059532616 -0.022113913 -389.32752 0 1650300 -389.32752 -389.32752 -0.00017828316 -0.00040490111 -0.00018089244 5.0944065e-05 -389.32752 0 1650400 -389.32752 -389.32752 2.1296725e-06 2.4373262e-06 2.4845185e-06 1.4671727e-06 -389.32752 0 1650500 -389.32752 -389.32752 -3.8693191e-08 -3.9114977e-08 2.5255825e-08 -1.0222042e-07 -389.32752 0 1650600 -389.32752 -389.32752 6.3581542e-10 1.9355457e-08 -2.2858248e-08 5.4102375e-09 -389.32752 0 1650699 -389.32752 -389.32752 -1.1851432e-09 -1.1702585e-09 -1.1289339e-09 -1.256237e-09 -389.32752 0 Loop time of 1.07367 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326908454 -389.327524943 -389.327524943 Force two-norm initial, final = 0.359822 2.98284e-12 Force max component initial, final = 0.349668 1.51412e-12 Final line search alpha, max atom move = 1 1.51412e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91336 | 0.91336 | 0.91336 | 0.0 | 85.07 Neigh | 0.036191 | 0.036191 | 0.036191 | 0.0 | 3.37 Comm | 0.030316 | 0.030316 | 0.030316 | 0.0 | 2.82 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.09 Other | | 0.09257 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1650699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650699 -389.31886 -389.31886 95.842411 20.86801 28.640318 238.0189 -389.31886 0 1650700 -389.31888 -389.31888 -67.222605 -106.86856 -105.35534 10.556084 -389.31888 0 1650800 -389.3192 -389.3192 -1.342093 0.57827385 -4.4481197 -0.15643321 -389.3192 0 1650900 -389.3192 -389.3192 -0.33221003 -0.9007709 -0.71526512 0.61940593 -389.3192 0 1651000 -389.3192 -389.3192 -0.79366428 -1.3488605 -0.43858042 -0.5935519 -389.3192 0 1651100 -389.3192 -389.3192 0.0044164197 0.040528383 -0.014730387 -0.012548737 -389.3192 0 1651200 -389.3192 -389.3192 0.055968431 0.060273808 0.05140154 0.056229946 -389.3192 0 1651293 -389.3192 -389.3192 0.0011756276 0.0012279337 0.00071097594 0.0015879733 -389.3192 0 Loop time of 0.636772 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318855491 -389.31920069 -389.31920069 Force two-norm initial, final = 0.291408 3.82902e-06 Force max component initial, final = 0.286982 1.91439e-06 Final line search alpha, max atom move = 1 1.91439e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5441 | 0.5441 | 0.5441 | 0.0 | 85.45 Neigh | 0.019638 | 0.019638 | 0.019638 | 0.0 | 3.08 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 2.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.09 Other | | 0.05447 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1651293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651293 -389.31994 -389.31994 64.307741 -14.573386 28.905981 178.59063 -389.31994 0 1651300 -389.32001 -389.32001 -3.2548958 -6.3245206 -4.8159683 1.3758015 -389.32001 0 1651400 -389.32011 -389.32011 -2.2138287 -2.2802306 -0.83699194 -3.5242636 -389.32011 0 1651500 -389.32011 -389.32011 -0.25588483 -0.48571555 -0.22235108 -0.059587851 -389.32011 0 1651600 -389.32011 -389.32011 -0.12854945 -0.20696622 -0.055611008 -0.12307111 -389.32011 0 1651700 -389.32011 -389.32011 -0.0052827523 -0.0048614132 -0.0053356458 -0.0056511981 -389.32011 0 1651800 -389.32011 -389.32011 0.00023751329 0.0005957628 0.0002113289 -9.4551814e-05 -389.32011 0 1651900 -389.32011 -389.32011 9.5597345e-08 -8.0256532e-07 4.6724884e-08 1.0426325e-06 -389.32011 0 1652000 -389.32011 -389.32011 2.9440742e-08 3.1387958e-08 2.4654998e-08 3.2279271e-08 -389.32011 0 1652060 -389.32011 -389.32011 -1.5942966e-09 -5.8649971e-09 -5.2162929e-09 6.2984003e-09 -389.32011 0 Loop time of 0.827973 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319937034 -389.320111686 -389.320111686 Force two-norm initial, final = 0.220367 2.08957e-11 Force max component initial, final = 0.215364 7.59443e-12 Final line search alpha, max atom move = 1 7.59443e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70379 | 0.70379 | 0.70379 | 0.0 | 85.00 Neigh | 0.028548 | 0.028548 | 0.028548 | 0.0 | 3.45 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 2.81 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.07138 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1652060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652060 -389.32914 -389.32914 33.052279 -47.620477 29.481221 117.29609 -389.32914 0 1652100 -389.32925 -389.32925 -2.3172213 -4.4950254 -5.230442 2.7738035 -389.32925 0 1652200 -389.32926 -389.32926 1.2249897 0.62715074 0.76771464 2.2801036 -389.32926 0 1652300 -389.32926 -389.32926 0.7210275 0.39242352 1.6895874 0.081071553 -389.32926 0 1652400 -389.32926 -389.32926 0.50897269 0.78835646 0.085290263 0.65327136 -389.32926 0 1652500 -389.32926 -389.32926 -0.10564554 -0.6514835 0.22863092 0.10591598 -389.32926 0 1652600 -389.32926 -389.32926 0.49363253 0.3810293 0.64866068 0.45120762 -389.32926 0 1652700 -389.32926 -389.32926 -0.059513367 -0.19245364 0.121672 -0.10775845 -389.32926 0 1652800 -389.32926 -389.32926 -0.00227386 0.028136911 -0.029849842 -0.0051086489 -389.32926 0 1652900 -389.32926 -389.32926 -1.1858239e-05 -2.1738892e-05 -1.586604e-05 2.0302137e-06 -389.32926 0 1652932 -389.32926 -389.32926 5.588779e-05 -9.089543e-06 5.8024531e-05 0.00011872838 -389.32926 0 Loop time of 0.923525 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329135341 -389.329258859 -389.329258859 Force two-norm initial, final = 0.160706 1.61236e-07 Force max component initial, final = 0.141463 1.43177e-07 Final line search alpha, max atom move = 1 1.43177e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80473 | 0.80473 | 0.80473 | 0.0 | 87.14 Neigh | 0.012097 | 0.012097 | 0.012097 | 0.0 | 1.31 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 2.73 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.08039 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1652932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652932 -389.34494 -389.34494 5.6044945 -73.135636 30.386059 59.563061 -389.34494 0 1653000 -389.3451 -389.3451 0.2940392 0.28740159 0.30403606 0.29067996 -389.3451 0 1653100 -389.3451 -389.3451 -0.10548665 -0.10809726 -0.10817879 -0.10018389 -389.3451 0 1653200 -389.3451 -389.3451 -0.00043490179 0.00018813706 -0.0026279385 0.0011350961 -389.3451 0 1653300 -389.3451 -389.3451 -0.00016593501 -0.00017984952 -0.00016832162 -0.0001496339 -389.3451 0 1653400 -389.3451 -389.3451 -3.4141776e-09 -4.4080206e-09 -4.0726045e-09 -1.7619078e-09 -389.3451 0 1653425 -389.3451 -389.3451 -1.4644306e-08 -1.5476686e-08 -1.5014511e-08 -1.3441721e-08 -389.3451 0 Loop time of 0.544853 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344943294 -389.345099035 -389.345099035 Force two-norm initial, final = 0.128002 3.18551e-11 Force max component initial, final = 0.0882083 1.86689e-11 Final line search alpha, max atom move = 1 1.86689e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47411 | 0.47411 | 0.47411 | 0.0 | 87.02 Neigh | 0.0055177 | 0.0055177 | 0.0055177 | 0.0 | 1.01 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 2.78 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.11 Other | | 0.04937 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653425 -389.36522 -389.36522 -16.496346 -89.441813 30.722451 9.2303246 -389.36522 0 1653500 -389.36543 -389.36543 1.0123911 0.3425761 1.4666059 1.2279914 -389.36543 0 1653600 -389.36543 -389.36543 0.019028321 0.020710509 -0.0021384496 0.038512904 -389.36543 0 1653617 -389.36543 -389.36543 -0.015509407 -0.0073926801 -0.018846557 -0.020288983 -389.36543 0 Loop time of 0.211318 on 1 procs for 192 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 = -389.365224344 -389.365433067 -389.365433067 Force two-norm initial, final = 0.12585 3.64492e-05 Force max component initial, final = 0.107875 2.44688e-05 Final line search alpha, max atom move = 1 2.44688e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17996 | 0.17996 | 0.17996 | 0.0 | 85.16 Neigh | 0.0071259 | 0.0071259 | 0.0071259 | 0.0 | 3.37 Comm | 0.0059133 | 0.0059133 | 0.0059133 | 0.0 | 2.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.10 Other | | 0.01804 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653617 -389.38711 -389.38711 -32.262224 -96.322545 30.130603 -30.594731 -389.38711 0 1653700 -389.38734 -389.38734 -0.64901041 -2.5242034 1.632406 -1.0552337 -389.38734 0 1653800 -389.38734 -389.38734 0.99970562 1.5184777 0.81245851 0.66818064 -389.38734 0 1653900 -389.38734 -389.38734 -0.17310858 -0.31591969 -0.023524196 -0.17988185 -389.38734 0 1654000 -389.38734 -389.38734 0.011926023 -0.086129174 -0.025541171 0.14744841 -389.38734 0 1654100 -389.38734 -389.38734 2.8468709e-05 0.000394562 -7.8803555e-05 -0.00023035232 -389.38734 0 1654200 -389.38734 -389.38734 2.4716192e-07 -1.1187859e-07 2.9372705e-07 5.596373e-07 -389.38734 0 1654300 -389.38734 -389.38734 1.5144996e-09 5.531272e-09 -8.4338288e-09 7.4460555e-09 -389.38734 0 1654352 -389.38734 -389.38734 6.8320734e-09 6.2501724e-09 5.3184854e-09 8.9275624e-09 -389.38734 0 Loop time of 0.741684 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 = -389.387113622 -389.387342547 -389.387342547 Force two-norm initial, final = 0.13741 1.81101e-11 Force max component initial, final = 0.116169 1.07666e-11 Final line search alpha, max atom move = 1 1.07666e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65472 | 0.65472 | 0.65472 | 0.0 | 88.27 Neigh | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.13 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 2.70 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.10 Other | | 0.06512 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1654352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654352 -389.40709 -389.40709 -38.30659 -91.101164 30.148954 -53.96756 -389.40709 0 1654400 -389.40728 -389.40728 3.5992406 4.8012292 3.072404 2.9240887 -389.40728 0 1654500 -389.40728 -389.40728 0.60802594 0.8213848 1.0883644 -0.085671401 -389.40728 0 1654600 -389.40728 -389.40728 0.30189252 1.1045679 -0.20857419 0.0096838877 -389.40728 0 1654700 -389.40728 -389.40728 0.31591679 0.15552728 0.14258381 0.64963928 -389.40728 0 1654800 -389.40728 -389.40728 -0.029291647 -0.034565509 -0.021758274 -0.031551158 -389.40728 0 1654900 -389.40728 -389.40728 0.00051235117 -0.00701496 0.0083604064 0.00019160709 -389.40728 0 1655000 -389.40728 -389.40728 0.0021202732 0.0029032291 0.0013164374 0.0021411533 -389.40728 0 1655055 -389.40728 -389.40728 0.0004867049 -0.00077275859 0.0032368796 -0.0010040063 -389.40728 0 Loop time of 0.746581 on 1 procs for 703 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407092751 -389.407280505 -389.407280505 Force two-norm initial, final = 0.140102 4.31834e-06 Force max component initial, final = 0.109865 3.90293e-06 Final line search alpha, max atom move = 1 3.90293e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65484 | 0.65484 | 0.65484 | 0.0 | 87.71 Neigh | 0.0043893 | 0.0043893 | 0.0043893 | 0.0 | 0.59 Comm | 0.020245 | 0.020245 | 0.020245 | 0.0 | 2.71 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.09 Other | | 0.06627 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1655055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655055 -389.42123 -389.42123 -32.494081 -73.466189 33.693452 -57.709506 -389.42123 0 1655100 -389.42133 -389.42133 3.8359937 3.2380884 4.5996657 3.6702271 -389.42133 0 1655200 -389.42133 -389.42133 -0.039694936 -0.042025588 -0.043078918 -0.033980302 -389.42133 0 1655300 -389.42133 -389.42133 0.0028688736 0.0011000776 -0.0023684955 0.0098750387 -389.42133 0 1655400 -389.42133 -389.42133 -0.0088259967 -0.0092003792 -0.0062479336 -0.011029677 -389.42133 0 1655500 -389.42133 -389.42133 -1.8328799e-08 -2.2320661e-07 8.1324199e-08 8.6896015e-08 -389.42133 0 1655600 -389.42133 -389.42133 -8.9088419e-09 -2.4319315e-08 6.4141362e-09 -8.8213472e-09 -389.42133 0 1655616 -389.42133 -389.42133 -2.3908035e-09 -5.4061743e-09 -2.8958723e-09 1.1296361e-09 -389.42133 0 Loop time of 0.602107 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 = -389.421233635 -389.421332154 -389.421332154 Force two-norm initial, final = 0.123413 9.19128e-12 Force max component initial, final = 0.0885918 6.51943e-12 Final line search alpha, max atom move = 1 6.51943e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52411 | 0.52411 | 0.52411 | 0.0 | 87.05 Neigh | 0.0069981 | 0.0069981 | 0.0069981 | 0.0 | 1.16 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 2.79 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.05351 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1655616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655616 -389.42556 -389.42556 -15.835932 -47.834699 41.913001 -41.586099 -389.42556 0 1655700 -389.42558 -389.42558 -1.7252844 -1.6415092 -1.640494 -1.8938501 -389.42558 0 1655800 -389.42558 -389.42558 -0.032054664 -0.055223618 -0.052953112 0.012012737 -389.42558 0 1655900 -389.42558 -389.42558 0.0026839026 0.0025612187 0.0020211614 0.0034693277 -389.42558 0 1656000 -389.42558 -389.42558 5.4689117e-05 -0.003158074 0.0028708347 0.00045130656 -389.42558 0 1656100 -389.42558 -389.42558 1.0974983e-07 -3.4386503e-07 -1.7177618e-06 2.3908763e-06 -389.42558 0 1656200 -389.42558 -389.42558 2.324347e-08 4.1945492e-08 6.7572323e-08 -3.9787405e-08 -389.42558 0 1656230 -389.42558 -389.42558 -2.2307553e-09 -1.4305214e-09 -1.5845964e-09 -3.6771482e-09 -389.42558 0 Loop time of 0.674827 on 1 procs for 614 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425563746 -389.425582659 -389.425582659 Force two-norm initial, final = 0.091997 7.77299e-12 Force max component initial, final = 0.0576799 4.43406e-12 Final line search alpha, max atom move = 1 4.43406e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58773 | 0.58773 | 0.58773 | 0.0 | 87.09 Neigh | 0.0075696 | 0.0075696 | 0.0075696 | 0.0 | 1.12 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.75 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.10 Other | | 0.06018 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656230 -389.41659 -389.41659 9.1855122 -20.647385 54.780855 -6.576933 -389.41659 0 1656300 -389.41662 -389.41662 0.0074599587 0.0090180799 0.0026921787 0.010669617 -389.41662 0 1656400 -389.41662 -389.41662 0.0099368891 0.012235796 0.012020459 0.0055544122 -389.41662 0 1656499 -389.41662 -389.41662 -0.0031469034 -0.001533642 -0.0034665473 -0.0044405211 -389.41662 0 Loop time of 0.295446 on 1 procs for 269 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416587996 -389.416624112 -389.416624112 Force two-norm initial, final = 0.0742594 7.48462e-06 Force max component initial, final = 0.0660538 5.35449e-06 Final line search alpha, max atom move = 1 5.35449e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25805 | 0.25805 | 0.25805 | 0.0 | 87.34 Neigh | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 0.84 Comm | 0.0081258 | 0.0081258 | 0.0081258 | 0.0 | 2.75 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.09 Other | | 0.02647 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656499 -389.39185 -389.39185 39.556231 0.79692589 71.941259 45.930508 -389.39185 0 1656500 -389.39185 -389.39185 -32.507358 -53.565369 -15.730113 -28.226592 -389.39185 0 1656600 -389.3921 -389.3921 0.14205673 1.4371392 -0.53069075 -0.48027822 -389.3921 0 1656700 -389.3921 -389.3921 -0.15472182 -0.13983767 -0.22664711 -0.097680695 -389.3921 0 1656800 -389.3921 -389.3921 -0.04000467 -0.07127118 -0.024954099 -0.023788731 -389.3921 0 1656900 -389.3921 -389.3921 -0.0014264024 -0.0007029922 0.0037606882 -0.0073369032 -389.3921 0 1657000 -389.3921 -389.3921 -4.5511996e-07 -3.1036998e-06 -5.4381474e-06 7.1764874e-06 -389.3921 0 1657100 -389.3921 -389.3921 1.1034273e-06 1.2581917e-06 1.7734385e-06 2.7865154e-07 -389.3921 0 1657144 -389.3921 -389.3921 4.5795518e-08 3.3279097e-08 3.8733608e-08 6.537385e-08 -389.3921 0 Loop time of 0.674442 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391847768 -389.392102934 -389.392102934 Force two-norm initial, final = 0.116676 1.03398e-10 Force max component initial, final = 0.086747 7.88308e-11 Final line search alpha, max atom move = 1 7.88308e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59555 | 0.59555 | 0.59555 | 0.0 | 88.30 Neigh | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.13 Comm | 0.018136 | 0.018136 | 0.018136 | 0.0 | 2.69 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.10 Other | | 0.05905 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1657144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657144 -389.35046 -389.35046 74.431954 15.106584 92.54808 115.6412 -389.35046 0 1657200 -389.35124 -389.35124 -2.8759799 0.35941299 2.4337822 -11.421135 -389.35124 0 1657300 -389.35125 -389.35125 -0.50412099 -0.62792516 -0.52020965 -0.36422817 -389.35125 0 1657400 -389.35125 -389.35125 -0.057557371 -0.33335008 0.056708665 0.10396931 -389.35125 0 1657500 -389.35125 -389.35125 0.13151687 0.26696933 0.063798823 0.063782452 -389.35125 0 1657600 -389.35125 -389.35125 0.0039519692 0.0045786656 0.0039605371 0.0033167048 -389.35125 0 1657700 -389.35125 -389.35125 3.9528819e-05 0.00021358365 -0.0003400212 0.00024502401 -389.35125 0 1657800 -389.35125 -389.35125 -1.6080077e-06 -1.0726622e-06 -2.2904857e-06 -1.4608751e-06 -389.35125 0 1657900 -389.35125 -389.35125 -2.0634499e-09 1.3570041e-08 -7.9909706e-09 -1.176942e-08 -389.35125 0 1657925 -389.35125 -389.35125 7.0997322e-09 5.9602165e-09 3.0655048e-09 1.2273475e-08 -389.35125 0 Loop time of 0.855774 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350458004 -389.351254924 -389.351254924 Force two-norm initial, final = 0.201668 2.62535e-11 Force max component initial, final = 0.139451 1.48008e-11 Final line search alpha, max atom move = 1 1.48008e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73629 | 0.73629 | 0.73629 | 0.0 | 86.04 Neigh | 0.01907 | 0.01907 | 0.01907 | 0.0 | 2.23 Comm | 0.024113 | 0.024113 | 0.024113 | 0.0 | 2.82 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.10 Other | | 0.07529 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657925 -389.29365 -389.29365 118.94088 37.439572 115.26159 204.12148 -389.29365 0 1658000 -389.29544 -389.29544 0.61912491 8.2623092 -3.4673975 -2.9375369 -389.29544 0 1658100 -389.29546 -389.29546 1.4023072 1.9946866 0.81934599 1.392889 -389.29546 0 1658200 -389.29546 -389.29546 0.70744539 0.62242751 0.59823489 0.90167378 -389.29546 0 1658300 -389.29546 -389.29546 0.48039387 0.55739448 0.25440055 0.62938659 -389.29546 0 1658400 -389.29546 -389.29546 -0.0026488794 -0.0028247411 -0.0023555712 -0.0027663259 -389.29546 0 1658404 -389.29546 -389.29546 0.00034880239 0.00022701322 0.0005995029 0.00021989103 -389.29546 0 Loop time of 0.547657 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293646599 -389.295461599 -389.295461599 Force two-norm initial, final = 0.314859 2.87696e-06 Force max component initial, final = 0.246184 7.2311e-07 Final line search alpha, max atom move = 1 7.2311e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46569 | 0.46569 | 0.46569 | 0.0 | 85.03 Neigh | 0.018827 | 0.018827 | 0.018827 | 0.0 | 3.44 Comm | 0.015302 | 0.015302 | 0.015302 | 0.0 | 2.79 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.0472 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1658404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658404 -389.22531 -389.22531 174.35123 78.41701 137.86081 306.77586 -389.22531 0 1658500 -389.22871 -389.22871 -2.2039088 0.28249755 -4.6563652 -2.2378588 -389.22871 0 1658600 -389.22876 -389.22876 -0.19229444 -0.72132456 0.5830025 -0.43856126 -389.22876 0 1658700 -389.22876 -389.22876 -0.1133447 -0.92070319 0.046991094 0.533678 -389.22876 0 1658800 -389.22876 -389.22876 0.027362221 0.044792935 -0.069594856 0.10688858 -389.22876 0 1658900 -389.22876 -389.22876 0.0024791046 0.012967823 0.0019022585 -0.0074327679 -389.22876 0 1659000 -389.22876 -389.22876 -2.0292984e-05 0.00032631849 -0.00019315565 -0.00019404179 -389.22876 0 1659100 -389.22876 -389.22876 -7.9956396e-06 -1.7540726e-05 -8.2989101e-06 1.8527175e-06 -389.22876 0 1659200 -389.22876 -389.22876 2.8281261e-09 6.1833333e-09 3.4971545e-08 -3.26705e-08 -389.22876 0 1659300 -389.22876 -389.22876 3.4882212e-09 2.1444257e-09 4.240004e-09 4.080234e-09 -389.22876 0 1659313 -389.22876 -389.22876 -1.2211056e-09 -1.823931e-09 1.0766654e-09 -2.9160513e-09 -389.22876 0 Loop time of 1.01662 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 = -389.225308539 -389.228758093 -389.228758093 Force two-norm initial, final = 0.450004 5.91331e-12 Force max component initial, final = 0.370084 3.51781e-12 Final line search alpha, max atom move = 1 3.51781e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85533 | 0.85533 | 0.85533 | 0.0 | 84.13 Neigh | 0.044726 | 0.044726 | 0.044726 | 0.0 | 4.40 Comm | 0.029518 | 0.029518 | 0.029518 | 0.0 | 2.90 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.10 Other | | 0.08587 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1659313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659313 -389.15229 -389.15229 235.23469 134.65803 157.0592 413.98682 -389.15229 0 1659400 -389.15792 -389.15792 10.354944 3.5019339 16.792332 10.770564 -389.15792 0 1659500 -389.15799 -389.15799 0.23567625 0.43104786 -0.33061035 0.60659123 -389.15799 0 1659600 -389.15799 -389.15799 0.52685305 0.029164677 0.98840889 0.56298559 -389.15799 0 1659700 -389.15799 -389.15799 -0.16921931 -0.070420247 -0.2018021 -0.23543558 -389.15799 0 1659800 -389.15799 -389.15799 -0.030864578 0.047008998 -0.075451912 -0.064150821 -389.15799 0 1659900 -389.15799 -389.15799 -0.02886565 -0.039383203 -0.025476094 -0.021737651 -389.15799 0 1660000 -389.15799 -389.15799 -0.026637649 -0.029890339 -0.017122487 -0.032900123 -389.15799 0 1660100 -389.15799 -389.15799 -0.00016217932 -0.00065719342 -0.00028369122 0.00045434668 -389.15799 0 1660200 -389.15799 -389.15799 -5.3062014e-06 -1.5304651e-06 -1.1484324e-05 -2.9038155e-06 -389.15799 0 1660300 -389.15799 -389.15799 -4.3267492e-06 -4.1310145e-06 -4.1753703e-06 -4.6738628e-06 -389.15799 0 1660400 -389.15799 -389.15799 3.1069915e-07 3.7090006e-07 1.852757e-07 3.7592168e-07 -389.15799 0 1660480 -389.15799 -389.15799 -1.277101e-08 1.4340184e-08 -1.6265835e-08 -3.6387378e-08 -389.15799 0 Loop time of 1.31943 on 1 procs for 1167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152285194 -389.157990003 -389.157990003 Force two-norm initial, final = 0.594953 5.29499e-11 Force max component initial, final = 0.49961 4.3913e-11 Final line search alpha, max atom move = 1 4.3913e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 85.22 Neigh | 0.041698 | 0.041698 | 0.041698 | 0.0 | 3.16 Comm | 0.037217 | 0.037217 | 0.037217 | 0.0 | 2.82 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.09 Other | | 0.1145 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1660480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660480 -389.0838 -389.0838 294.32079 200.82334 168.98222 513.15681 -389.0838 0 1660500 -389.09065 -389.09065 -63.240149 76.304175 -96.2874 -169.73722 -389.09065 0 1660600 -389.09207 -389.09207 -9.0755255 -5.3446522 -13.661337 -8.220587 -389.09207 0 1660700 -389.09209 -389.09209 -0.89915246 -1.3157377 -0.45277283 -0.92894687 -389.09209 0 1660800 -389.09209 -389.09209 -1.7560285 -2.6777134 -1.7049506 -0.88542168 -389.09209 0 1660900 -389.09209 -389.09209 0.29807988 0.13743061 0.029236153 0.72757287 -389.09209 0 1661000 -389.09209 -389.09209 0.051545253 -0.024726739 0.41071311 -0.23135061 -389.09209 0 1661100 -389.09209 -389.09209 -0.029201678 -0.069217502 0.18423187 -0.2026194 -389.09209 0 1661200 -389.09209 -389.09209 0.0012138823 0.0011494724 -0.0010417306 0.0035339052 -389.09209 0 1661300 -389.09209 -389.09209 -1.7577699e-05 -0.00031922405 0.00048724872 -0.00022075777 -389.09209 0 1661305 -389.09209 -389.09209 0.0013848562 0.0010219627 0.0020334681 0.0010991379 -389.09209 0 Loop time of 0.931458 on 1 procs for 825 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 = -389.08380221 -389.092089899 -389.092089899 Force two-norm initial, final = 0.733203 3.05695e-06 Force max component initial, final = 0.61963 2.45687e-06 Final line search alpha, max atom move = 1 2.45687e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77498 | 0.77498 | 0.77498 | 0.0 | 83.20 Neigh | 0.049762 | 0.049762 | 0.049762 | 0.0 | 5.34 Comm | 0.027152 | 0.027152 | 0.027152 | 0.0 | 2.92 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.09 Other | | 0.07852 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1661305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661305 -389.02966 -389.02966 342.11177 268.06521 169.89531 588.37478 -389.02966 0 1661400 -389.04 -389.04 4.7528539 4.0075879 5.4125324 4.8384413 -389.04 0 1661500 -389.04007 -389.04007 0.54856968 0.84162781 0.84659329 -0.042512063 -389.04007 0 1661600 -389.04007 -389.04007 0.44656961 0.090132844 0.7180176 0.5315584 -389.04007 0 1661700 -389.04008 -389.04008 0.65250622 0.3109596 0.67686184 0.96969722 -389.04008 0 1661800 -389.04008 -389.04008 0.012754612 0.10707029 -0.067397025 -0.0014094289 -389.04008 0 1661900 -389.04008 -389.04008 0.10900275 0.10424705 0.1240677 0.098693493 -389.04008 0 1662000 -389.04008 -389.04008 -0.0022328875 -0.017471384 -0.013345899 0.024118621 -389.04008 0 1662100 -389.04008 -389.04008 0.00015018978 -0.00018104872 0.00075210771 -0.00012048964 -389.04008 0 1662200 -389.04008 -389.04008 5.8464605e-05 7.2295136e-05 4.1293839e-05 6.1804839e-05 -389.04008 0 1662300 -389.04008 -389.04008 2.8057634e-07 5.2560096e-06 -4.8737195e-06 4.594389e-07 -389.04008 0 1662400 -389.04008 -389.04008 -2.4932856e-08 -3.9218021e-08 -1.769734e-08 -1.7883209e-08 -389.04008 0 1662500 -389.04008 -389.04008 -3.7459966e-09 -3.713034e-09 1.6399596e-09 -9.1649153e-09 -389.04008 0 1662545 -389.04008 -389.04008 2.5767203e-09 7.9297816e-10 1.075804e-09 5.8613788e-09 -389.04008 0 Loop time of 1.33503 on 1 procs for 1240 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029660963 -389.040075572 -389.040075572 Force two-norm initial, final = 0.843209 8.86085e-12 Force max component initial, final = 0.710969 7.08272e-12 Final line search alpha, max atom move = 1 7.08272e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 85.50 Neigh | 0.039663 | 0.039663 | 0.039663 | 0.0 | 2.97 Comm | 0.037479 | 0.037479 | 0.037479 | 0.0 | 2.81 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.10 Other | | 0.1148 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 85 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 : 1662545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662545 -388.99696 -388.99696 367.60774 322.65545 157.73027 622.43749 -388.99696 0 1662600 -389.0073 -389.0073 -5.9553622 12.487294 -30.70446 0.35107909 -389.0073 0 1662700 -389.00788 -389.00788 5.5774049 5.9937899 8.1088438 2.6295809 -389.00788 0 1662800 -389.00791 -389.00791 -0.32523323 1.0106745 0.9400185 -2.9263927 -389.00791 0 1662900 -389.00791 -389.00791 0.0047894956 0.015075937 0.036376909 -0.037084359 -389.00791 0 1663000 -389.00791 -389.00791 1.8916627e-05 5.5278225e-05 -0.00015645029 0.00015792194 -389.00791 0 1663100 -389.00791 -389.00791 -3.8897109e-07 2.856548e-06 -2.8783669e-06 -1.1450943e-06 -389.00791 0 1663200 -389.00791 -389.00791 3.8141887e-08 5.6468354e-08 1.1250839e-08 4.6706469e-08 -389.00791 0 1663251 -389.00791 -389.00791 -3.6152525e-10 -5.6303885e-10 -1.9203262e-09 1.3987893e-09 -389.00791 0 Loop time of 0.84279 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996955542 -389.007910807 -389.007910807 Force two-norm initial, final = 0.900176 1.10219e-11 Force max component initial, final = 0.752785 3.10402e-12 Final line search alpha, max atom move = 1 3.10402e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67534 | 0.67534 | 0.67534 | 0.0 | 80.13 Neigh | 0.071262 | 0.071262 | 0.071262 | 0.0 | 8.46 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 3.05 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.06953 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1663251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663251 -388.9866 -388.9866 362.78322 349.83729 134.01641 604.49596 -388.9866 0 1663300 -388.99514 -388.99514 -28.495661 -7.0642459 -65.384613 -13.038124 -388.99514 0 1663400 -388.99596 -388.99596 -3.293324 -8.3415583 1.4022 -2.9406135 -388.99596 0 1663500 -388.99599 -388.99599 -0.57813483 -0.83283097 0.46120286 -1.3627764 -388.99599 0 1663600 -388.99599 -388.99599 -1.0646249 -0.93108885 -1.0646692 -1.1981165 -388.99599 0 1663700 -388.99599 -388.99599 -0.16362522 -0.30897735 -0.13018134 -0.051716978 -388.99599 0 1663800 -388.99599 -388.99599 -0.088172153 -0.091142927 -0.065855128 -0.1075184 -388.99599 0 1663900 -388.99599 -388.99599 -0.027438518 0.027817853 -0.11231214 0.0021787276 -388.99599 0 1663918 -388.99599 -388.99599 0.0077017204 0.003040619 0.0013390549 0.018725487 -388.99599 0 Loop time of 0.774522 on 1 procs for 667 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986600146 -388.995992575 -388.995992575 Force two-norm initial, final = 0.885993 3.00512e-05 Force max component initial, final = 0.731767 2.26682e-05 Final line search alpha, max atom move = 1 2.26682e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62503 | 0.62503 | 0.62503 | 0.0 | 80.70 Neigh | 0.061175 | 0.061175 | 0.061175 | 0.0 | 7.90 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 3.03 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.06399 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1663918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663918 -388.99307 -388.99307 328.74214 343.1739 104.04413 539.0084 -388.99307 0 1664000 -388.99947 -388.99947 -1.8704568 6.8398604 -10.141535 -2.3096961 -388.99947 0 1664100 -388.99967 -388.99967 -2.9385883 -3.3722483 1.5338603 -6.9773769 -388.99967 0 1664200 -388.99967 -388.99967 0.082560994 0.11167514 0.063987014 0.072020824 -388.99967 0 1664255 -388.99967 -388.99967 -0.0028032266 -0.0017970593 0.0017804961 -0.0083931165 -388.99967 0 Loop time of 0.406575 on 1 procs for 337 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 = -388.993069835 -388.999670166 -388.999670166 Force two-norm initial, final = 0.803209 2.67129e-05 Force max component initial, final = 0.653057 1.01691e-05 Final line search alpha, max atom move = 1 1.01691e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31855 | 0.31855 | 0.31855 | 0.0 | 78.35 Neigh | 0.041639 | 0.041639 | 0.041639 | 0.0 | 10.24 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 3.23 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.09 Other | | 0.03284 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1664255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664255 -389.00828 -389.00828 273.9726 306.67481 73.352109 441.89087 -389.00828 0 1664300 -389.01186 -389.01186 -25.096889 -59.438262 -33.770307 17.917902 -389.01186 0 1664400 -389.01216 -389.01216 -19.463864 -5.8539975 -32.6576 -19.879994 -389.01216 0 1664500 -389.01218 -389.01218 -0.94590784 -0.091727306 -0.7761348 -1.9698614 -389.01218 0 1664600 -389.01218 -389.01218 -0.35253764 -0.34403038 -0.12618492 -0.58739763 -389.01218 0 1664700 -389.01218 -389.01218 -0.15757386 -0.16920838 -0.17444321 -0.12907 -389.01218 0 1664800 -389.01218 -389.01218 -0.0032765037 -0.0081995654 -0.0078376549 0.0062077092 -389.01218 0 1664900 -389.01218 -389.01218 0.022050905 0.0034889303 0.009259284 0.053404499 -389.01218 0 1665000 -389.01218 -389.01218 -8.7491163e-05 0.0009821094 0.0015985492 -0.002843132 -389.01218 0 1665100 -389.01218 -389.01218 -3.4508551e-06 -3.3850147e-06 -3.552927e-06 -3.4146235e-06 -389.01218 0 1665196 -389.01218 -389.01218 6.1938018e-09 1.1018511e-08 4.0804076e-09 3.482487e-09 -389.01218 0 Loop time of 1.02215 on 1 procs for 941 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008278944 -389.01218309 -389.01218309 Force two-norm initial, final = 0.671495 1.67487e-11 Force max component initial, final = 0.535774 1.33638e-11 Final line search alpha, max atom move = 1 1.33638e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85717 | 0.85717 | 0.85717 | 0.0 | 83.86 Neigh | 0.048478 | 0.048478 | 0.048478 | 0.0 | 4.74 Comm | 0.029592 | 0.029592 | 0.029592 | 0.0 | 2.90 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.10 Other | | 0.08576 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1665196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665196 -389.02523 -389.02523 206.63518 247.34135 44.625159 327.93903 -389.02523 0 1665200 -389.0255 -389.0255 -47.974294 -73.612996 -299.95302 229.64313 -389.0255 0 1665300 -389.02714 -389.02714 -0.72085898 0.34776354 8.6036311 -11.113972 -389.02714 0 1665400 -389.02716 -389.02716 -0.94350205 -0.39151694 -0.81249405 -1.6264952 -389.02716 0 1665500 -389.02717 -389.02717 1.2210359 1.4141858 1.3733002 0.87562165 -389.02717 0 1665600 -389.02717 -389.02717 0.012236689 0.0054534526 0.011162167 0.020094448 -389.02717 0 1665700 -389.02717 -389.02717 7.0430067e-05 0.00039247575 -0.002524327 0.0023431415 -389.02717 0 1665800 -389.02717 -389.02717 5.8353521e-07 9.8281929e-08 2.6747287e-07 1.3848508e-06 -389.02717 0 1665819 -389.02717 -389.02717 -2.945165e-07 -1.254151e-06 1.3261422e-06 -9.5554072e-07 -389.02717 0 Loop time of 0.740332 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 = -389.025228681 -389.027165938 -389.027165938 Force two-norm initial, final = 0.510054 3.39679e-09 Force max component initial, final = 0.397827 1.60962e-09 Final line search alpha, max atom move = 1 1.60962e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61649 | 0.61649 | 0.61649 | 0.0 | 83.27 Neigh | 0.036941 | 0.036941 | 0.036941 | 0.0 | 4.99 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 2.94 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.06426 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665819 -389.03899 -389.03899 134.43127 174.20299 18.837098 210.25371 -389.03899 0 1665900 -389.03973 -389.03973 2.2483492 6.9167479 0.74200559 -0.91370602 -389.03973 0 1666000 -389.03974 -389.03974 0.081698945 -0.33821603 0.34174247 0.2415704 -389.03974 0 1666100 -389.03974 -389.03974 0.068448664 -0.034136434 0.095945466 0.14353696 -389.03974 0 1666200 -389.03974 -389.03974 -0.021502213 -0.075402936 0.26672223 -0.25582593 -389.03974 0 1666293 -389.03974 -389.03974 0.010038887 0.003505306 0.013678656 0.012932698 -389.03974 0 Loop time of 0.527266 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 = -389.03899097 -389.039737704 -389.039737704 Force two-norm initial, final = 0.337377 2.32586e-05 Force max component initial, final = 0.255156 1.66057e-05 Final line search alpha, max atom move = 1 1.66057e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44153 | 0.44153 | 0.44153 | 0.0 | 83.74 Neigh | 0.024664 | 0.024664 | 0.024664 | 0.0 | 4.68 Comm | 0.015597 | 0.015597 | 0.015597 | 0.0 | 2.96 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.04491 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1666293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666293 -389.04657 -389.04657 63.368585 96.476162 -3.7796023 97.409197 -389.04657 0 1666300 -389.04666 -389.04666 -5.8561606 6.9109336 -23.945185 -0.53423015 -389.04666 0 1666400 -389.04672 -389.04672 0.0098476661 0.082971668 -0.20123503 0.14780636 -389.04672 0 1666500 -389.04673 -389.04673 0.01523338 0.23837883 0.077592448 -0.27027113 -389.04673 0 1666600 -389.04673 -389.04673 5.6840959e-05 -0.00015385892 0.0006838487 -0.00035946691 -389.04673 0 1666700 -389.04673 -389.04673 1.0365161e-07 -2.4317306e-08 1.3667058e-06 -1.0314337e-06 -389.04673 0 1666800 -389.04673 -389.04673 7.7228854e-08 5.7028909e-08 1.102258e-07 6.4431853e-08 -389.04673 0 1666865 -389.04673 -389.04673 -1.5389628e-09 9.4176625e-10 -5.516979e-09 -4.1675695e-11 -389.04673 0 Loop time of 0.604835 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046567244 -389.046725094 -389.046725094 Force two-norm initial, final = 0.168682 8.36103e-12 Force max component initial, final = 0.118239 6.69792e-12 Final line search alpha, max atom move = 1 6.69792e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51937 | 0.51937 | 0.51937 | 0.0 | 85.87 Neigh | 0.015203 | 0.015203 | 0.015203 | 0.0 | 2.51 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 2.81 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.05257 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 1666865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666865 -389.04656 -389.04656 -4.9365079 18.497423 -24.434033 -8.8729139 -389.04656 0 1666900 -389.04656 -389.04656 0.29622423 0.43155444 0.14306169 0.31405655 -389.04656 0 1667000 -389.04656 -389.04656 0.10181976 0.086436888 0.097145233 0.12187714 -389.04656 0 1667100 -389.04656 -389.04656 0.024701749 0.023126954 -0.0042606168 0.05523891 -389.04656 0 1667200 -389.04656 -389.04656 0.028216303 0.048025588 0.028010263 0.008613059 -389.04656 0 1667300 -389.04656 -389.04656 9.9612219e-06 -6.4158604e-05 8.0304685e-05 1.3737584e-05 -389.04656 0 1667400 -389.04656 -389.04656 3.3465305e-06 3.5192441e-06 1.3976884e-06 5.1226591e-06 -389.04656 0 1667500 -389.04656 -389.04656 -1.6303143e-09 1.5289374e-08 -2.6308378e-08 6.1280611e-09 -389.04656 0 1667592 -389.04656 -389.04656 -2.3518696e-10 -1.2940113e-09 4.6815184e-10 1.2029855e-10 -389.04656 0 Loop time of 0.769163 on 1 procs for 727 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 = -389.046555326 -389.046557584 -389.046557584 Force two-norm initial, final = 0.038816 6.10986e-12 Force max component initial, final = 0.029662 1.77775e-12 Final line search alpha, max atom move = 1 1.77775e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67712 | 0.67712 | 0.67712 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 2.71 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.10 Other | | 0.07023 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19370 ave 19370 max 19370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19370 Ave neighs/atom = 166.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667592 -389.03895 -389.03895 -72.243338 -59.309933 -44.819864 -112.60022 -389.03895 0 1667600 -389.03908 -389.03908 -27.805981 -62.973518 6.0734911 -26.517918 -389.03908 0 1667700 -389.03916 -389.03916 1.3336444 0.63462971 0.18251099 3.1837926 -389.03916 0 1667800 -389.03916 -389.03916 0.74751303 0.62922961 1.7383301 -0.12502065 -389.03916 0 1667900 -389.03916 -389.03916 0.58640876 0.84243522 -0.0002225344 0.91701359 -389.03916 0 1668000 -389.03916 -389.03916 -0.0027937924 -0.0093480082 -0.019816269 0.0207829 -389.03916 0 1668100 -389.03916 -389.03916 -0.00018484313 -0.00025603732 0.0016076919 -0.0019061839 -389.03916 0 1668200 -389.03916 -389.03916 -1.1413879e-05 -2.4638398e-05 8.5451718e-08 -9.6886916e-06 -389.03916 0 1668300 -389.03916 -389.03916 -3.2870742e-08 -3.8269744e-08 -3.1484091e-08 -2.8858391e-08 -389.03916 0 1668365 -389.03916 -389.03916 2.1179724e-09 1.4725861e-09 2.6560509e-09 2.2252801e-09 -389.03916 0 Loop time of 0.7993 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038949865 -389.0391623 -389.0391623 Force two-norm initial, final = 0.166796 1.28988e-11 Force max component initial, final = 0.136691 3.22391e-12 Final line search alpha, max atom move = 1 3.22391e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69361 | 0.69361 | 0.69361 | 0.0 | 86.78 Neigh | 0.012225 | 0.012225 | 0.012225 | 0.0 | 1.53 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 2.81 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.10 Other | | 0.07004 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19385 ave 19385 max 19385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19385 Ave neighs/atom = 167.112 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 : 1668365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668365 -389.02514 -389.02514 -140.20282 -136.53457 -66.520812 -217.55308 -389.02514 0 1668400 -389.02591 -389.02591 0.48766074 -9.576988 -0.97213941 12.01211 -389.02591 0 1668500 -389.02598 -389.02598 -0.9461398 -1.4454608 -0.81444529 -0.57851328 -389.02598 0 1668600 -389.02598 -389.02598 -0.3138428 -0.21214085 -0.46957218 -0.25981538 -389.02598 0 1668700 -389.02598 -389.02598 -0.18813536 -0.18482627 -0.24275041 -0.1368294 -389.02598 0 1668800 -389.02598 -389.02598 0.072996052 0.055586292 0.083263972 0.08013789 -389.02598 0 1668900 -389.02598 -389.02598 3.2231654e-05 -0.00030900589 0.0003683899 3.7310953e-05 -389.02598 0 1668918 -389.02598 -389.02598 8.5627389e-06 -0.00015855579 0.0002447629 -6.0518891e-05 -389.02598 0 Loop time of 0.606338 on 1 procs for 553 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 = -389.025141975 -389.025982213 -389.025982213 Force two-norm initial, final = 0.327776 5.06502e-07 Force max component initial, final = 0.264067 2.97008e-07 Final line search alpha, max atom move = 1 2.97008e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51682 | 0.51682 | 0.51682 | 0.0 | 85.24 Neigh | 0.017785 | 0.017785 | 0.017785 | 0.0 | 2.93 Comm | 0.017196 | 0.017196 | 0.017196 | 0.0 | 2.84 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.09 Other | | 0.05385 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 1668918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668918 -389.00809 -389.00809 -208.37523 -210.16283 -89.963893 -324.99896 -389.00809 0 1669000 -389.0101 -389.0101 -11.317196 -4.2933427 -11.034933 -18.623312 -389.0101 0 1669100 -389.01013 -389.01013 1.132851 1.1375828 1.1537254 1.1072449 -389.01013 0 1669200 -389.01013 -389.01013 0.25607827 0.19365413 0.28845577 0.2861249 -389.01013 0 1669300 -389.01013 -389.01013 -0.18864797 -0.20124119 -0.17319374 -0.19150896 -389.01013 0 1669400 -389.01013 -389.01013 0.0024495139 0.00013545338 0.0097588462 -0.0025457578 -389.01013 0 1669500 -389.01013 -389.01013 0.00075515434 0.002920861 -0.0010096652 0.0003542672 -389.01013 0 1669600 -389.01013 -389.01013 0.00011681647 0.00061909689 0.0001976604 -0.00046630789 -389.01013 0 1669700 -389.01013 -389.01013 1.2288067e-08 3.9355826e-07 -2.3078341e-07 -1.2591064e-07 -389.01013 0 1669800 -389.01013 -389.01013 -9.7133237e-09 -4.6190743e-09 -6.9978774e-09 -1.7523019e-08 -389.01013 0 Loop time of 0.982852 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008087865 -389.010133081 -389.010133081 Force two-norm initial, final = 0.490903 2.82119e-11 Force max component initial, final = 0.394387 2.12638e-11 Final line search alpha, max atom move = 1 2.12638e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83512 | 0.83512 | 0.83512 | 0.0 | 84.97 Neigh | 0.03016 | 0.03016 | 0.03016 | 0.0 | 3.07 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 2.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.11 Other | | 0.08776 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 1669800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669800 -388.99264 -388.99264 -276.26417 -275.99522 -115.59919 -437.19808 -388.99264 0 1669900 -388.99668 -388.99668 35.956517 20.056211 46.959638 40.853703 -388.99668 0 1670000 -388.99675 -388.99675 0.52686928 0.22782975 1.050034 0.3027441 -388.99675 0 1670100 -388.99675 -388.99675 1.1709351 -0.29279564 2.7195992 1.0860018 -388.99675 0 1670200 -388.99675 -388.99675 0.31907887 0.38868006 0.5029911 0.065565455 -388.99675 0 1670300 -388.99675 -388.99675 -0.010685569 -0.0079405532 -0.019630435 -0.0044857203 -388.99675 0 1670400 -388.99675 -388.99675 -0.00010612393 1.6203114e-05 -7.7212282e-05 -0.00025736264 -388.99675 0 1670500 -388.99675 -388.99675 1.0757953e-06 1.0765031e-05 -2.0137378e-06 -5.5239071e-06 -388.99675 0 1670588 -388.99675 -388.99675 2.9811e-09 6.4723119e-09 2.8101766e-09 -3.3918853e-10 -388.99675 0 Loop time of 0.904393 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 = -388.992643666 -388.996750105 -388.996750105 Force two-norm initial, final = 0.654845 9.57513e-12 Force max component initial, final = 0.530329 7.84738e-12 Final line search alpha, max atom move = 1 7.84738e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76145 | 0.76145 | 0.76145 | 0.0 | 84.19 Neigh | 0.036366 | 0.036366 | 0.036366 | 0.0 | 4.02 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 2.89 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.10 Other | | 0.0794 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1670588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670588 -388.986 -388.986 -342.94422 -330.17872 -144.03942 -554.61453 -388.986 0 1670600 -388.99074 -388.99074 -26.624129 -30.001841 -17.53061 -32.339935 -388.99074 0 1670700 -388.99315 -388.99315 -5.5996982 0.16456471 -21.955008 4.9913485 -388.99315 0 1670800 -388.99331 -388.99331 -0.28973789 3.0163894 -1.3996549 -2.4859482 -388.99331 0 1670900 -388.99331 -388.99331 -0.057696943 -0.02193642 -0.097420935 -0.053733473 -388.99331 0 1671000 -388.99331 -388.99331 -0.059710352 -0.055869253 -0.060634127 -0.062627677 -388.99331 0 1671100 -388.99331 -388.99331 1.0584295e-06 7.7009686e-05 2.6002348e-06 -7.6434633e-05 -388.99331 0 1671130 -388.99331 -388.99331 -6.5759155e-07 -1.7783493e-06 -2.240045e-06 2.0456195e-06 -388.99331 0 Loop time of 0.625026 on 1 procs for 542 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 = -388.986001126 -388.993308975 -388.993308975 Force two-norm initial, final = 0.818076 1.80653e-08 Force max component initial, final = 0.672359 4.03194e-09 Final line search alpha, max atom move = 1 4.03194e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50072 | 0.50072 | 0.50072 | 0.0 | 80.11 Neigh | 0.052992 | 0.052992 | 0.052992 | 0.0 | 8.48 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 3.10 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05123 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1671130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671130 -388.99759 -388.99759 -400.77658 -363.40926 -172.41396 -666.50652 -388.99759 0 1671200 -389.00824 -389.00824 -4.1355151 5.8041619 -5.9879605 -12.222747 -389.00824 0 1671300 -389.00885 -389.00885 -23.392369 -21.473509 -23.152122 -25.551477 -389.00885 0 1671400 -389.00886 -389.00886 0.32909903 0.61336032 -0.040777339 0.41471412 -389.00886 0 1671500 -389.00887 -389.00887 -0.25196456 -0.68180274 -0.45616074 0.38206979 -389.00887 0 1671600 -389.00887 -389.00887 -0.3011323 -0.33797018 -0.075109468 -0.49031726 -389.00887 0 1671700 -389.00887 -389.00887 -0.17851203 -0.20748125 -0.3618631 0.033808274 -389.00887 0 1671800 -389.00887 -389.00887 -0.12510339 0.086328302 -0.091638774 -0.3699997 -389.00887 0 1671900 -389.00887 -389.00887 -3.0359716e-05 0.0049897811 -0.0049838491 -9.7011193e-05 -389.00887 0 1672000 -389.00887 -389.00887 -4.2464814e-05 -2.1026309e-05 -5.2259503e-05 -5.4108629e-05 -389.00887 0 1672100 -389.00887 -389.00887 -4.0355147e-06 2.9028666e-05 -3.0911936e-05 -1.0223274e-05 -389.00887 0 1672200 -389.00887 -389.00887 4.159333e-09 -1.4383909e-09 2.7843035e-09 1.1132086e-08 -389.00887 0 1672290 -389.00887 -389.00887 -5.1411547e-10 -3.7465894e-09 -7.5040197e-10 2.954645e-09 -389.00887 0 Loop time of 1.27259 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997587778 -389.008866302 -389.008866302 Force two-norm initial, final = 0.964111 8.41067e-12 Force max component initial, final = 0.807342 4.53393e-12 Final line search alpha, max atom move = 1 4.53393e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 84.39 Neigh | 0.050463 | 0.050463 | 0.050463 | 0.0 | 3.97 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 2.88 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.09 Other | | 0.1101 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1672290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672290 -389.03645 -389.03645 -437.33019 -364.07408 -195.11945 -752.79705 -389.03645 0 1672300 -389.04487 -389.04487 422.82281 -28.377323 445.79258 851.05316 -389.04487 0 1672400 -389.05065 -389.05065 -12.482416 -24.660975 4.3733534 -17.159626 -389.05065 0 1672500 -389.05076 -389.05076 -3.0244316 0.48029326 -8.2975319 -1.2560561 -389.05076 0 1672600 -389.05076 -389.05076 -2.5228107 -2.2331205 -0.94662411 -4.3886875 -389.05076 0 1672700 -389.05077 -389.05077 -0.98507621 -1.0242173 -0.14310833 -1.787903 -389.05077 0 1672800 -389.05077 -389.05077 0.5881816 0.44374221 0.72268993 0.59811266 -389.05077 0 1672900 -389.05077 -389.05077 0.037550685 0.03214294 0.031483592 0.049025522 -389.05077 0 1673000 -389.05077 -389.05077 0.046131005 0.010145119 0.086293146 0.04195475 -389.05077 0 1673080 -389.05077 -389.05077 -0.013758456 -0.031872049 -0.0032886121 -0.0061147086 -389.05077 0 Loop time of 0.941636 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036446881 -389.050772852 -389.050772852 Force two-norm initial, final = 1.065 4.00372e-05 Force max component initial, final = 0.910917 3.8522e-05 Final line search alpha, max atom move = 1 3.8522e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76266 | 0.76266 | 0.76266 | 0.0 | 80.99 Neigh | 0.06881 | 0.06881 | 0.06881 | 0.0 | 7.31 Comm | 0.028663 | 0.028663 | 0.028663 | 0.0 | 3.04 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.08046 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 131 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 : 1673080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673080 -389.10534 -389.10534 -440.32384 -327.66887 -204.657 -788.64564 -389.10534 0 1673100 -389.11598 -389.11598 208.88175 389.58809 333.61082 -96.553663 -389.11598 0 1673200 -389.11973 -389.11973 -31.291214 7.8200123 -33.27269 -68.420964 -389.11973 0 1673300 -389.11984 -389.11984 -0.5563249 -0.8345072 -0.43549925 -0.39896824 -389.11984 0 1673400 -389.11984 -389.11984 0.18051222 -0.1954191 0.32465228 0.41230349 -389.11984 0 1673500 -389.11984 -389.11984 -0.0028715831 -0.060100901 0.016309967 0.035176184 -389.11984 0 1673600 -389.11984 -389.11984 0.0045626501 0.066980083 -0.02775506 -0.025537072 -389.11984 0 1673700 -389.11984 -389.11984 0.0004021175 0.00045142833 0.00034009607 0.00041482811 -389.11984 0 1673800 -389.11984 -389.11984 4.8292506e-08 -1.1283196e-06 1.1531099e-06 1.2008718e-07 -389.11984 0 1673900 -389.11984 -389.11984 3.3774257e-09 1.0001061e-08 -1.7809981e-08 1.7941197e-08 -389.11984 0 1673903 -389.11984 -389.11984 -1.113277e-08 -1.5412144e-08 6.384304e-08 -8.1829206e-08 -389.11984 0 Loop time of 0.90892 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105336881 -389.119840287 -389.119840287 Force two-norm initial, final = 1.0908 1.30476e-10 Force max component initial, final = 0.953195 9.89163e-11 Final line search alpha, max atom move = 1 9.89163e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7563 | 0.7563 | 0.7563 | 0.0 | 83.21 Neigh | 0.047304 | 0.047304 | 0.047304 | 0.0 | 5.20 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 2.95 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.07749 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1673903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673903 -389.19689 -389.19689 -408.73343 -265.23771 -196.9156 -764.04698 -389.19689 0 1674000 -389.2087 -389.2087 -20.333156 -15.503099 -24.129307 -21.367063 -389.2087 0 1674100 -389.20887 -389.20887 -2.7984738 -16.359933 -0.97510708 8.9396188 -389.20887 0 1674200 -389.20889 -389.20889 -0.20914028 -0.214424 0.060354918 -0.47335177 -389.20889 0 1674300 -389.20889 -389.20889 -0.43696755 -0.30331728 -0.43743767 -0.5701477 -389.20889 0 1674400 -389.20889 -389.20889 0.0033802922 -0.00061008473 -0.00069019903 0.011441161 -389.20889 0 1674500 -389.20889 -389.20889 0.0077774041 0.013286039 0.021623731 -0.011577558 -389.20889 0 1674600 -389.20889 -389.20889 -0.0004547929 -0.0004041508 -0.00041684293 -0.00054338496 -389.20889 0 1674700 -389.20889 -389.20889 6.2887966e-07 -9.3053473e-09 2.1049322e-06 -2.0898783e-07 -389.20889 0 1674800 -389.20889 -389.20889 9.7936713e-09 -3.0014035e-08 1.6101555e-08 4.3293494e-08 -389.20889 0 1674900 -389.20889 -389.20889 5.09129e-10 -1.5286044e-09 -3.2426139e-09 6.2986053e-09 -389.20889 0 1674915 -389.20889 -389.20889 -2.1203564e-10 1.3683745e-09 1.0780324e-09 -3.0825138e-09 -389.20889 0 Loop time of 1.16881 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196894425 -389.208885982 -389.208885982 Force two-norm initial, final = 1.03505 4.57122e-12 Force max component initial, final = 0.922455 3.72231e-12 Final line search alpha, max atom move = 1 3.72231e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96282 | 0.96282 | 0.96282 | 0.0 | 82.38 Neigh | 0.068372 | 0.068372 | 0.068372 | 0.0 | 5.85 Comm | 0.035229 | 0.035229 | 0.035229 | 0.0 | 3.01 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.10 Other | | 0.101 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 134 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 : 1674915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674915 -389.29769 -389.29769 -354.82272 -198.37026 -174.58361 -691.51431 -389.29769 0 1675000 -389.30599 -389.30599 121.34874 164.01546 52.141139 147.88964 -389.30599 0 1675100 -389.30623 -389.30623 -1.0293672 -12.252344 -5.490171 14.654414 -389.30623 0 1675200 -389.30623 -389.30623 0.090912345 -0.0019269221 0.04543933 0.22922463 -389.30623 0 1675300 -389.30623 -389.30623 -0.0878506 0.001394839 -0.019554365 -0.24539227 -389.30623 0 1675400 -389.30623 -389.30623 -0.0034068075 -0.0035066159 -0.0032314484 -0.0034823584 -389.30623 0 1675410 -389.30623 -389.30623 -0.00020294293 -0.0021332761 0.00077855337 0.00074589393 -389.30623 0 Loop time of 0.608018 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297689773 -389.306232498 -389.306232498 Force two-norm initial, final = 0.920736 4.52777e-06 Force max component initial, final = 0.834126 2.57085e-06 Final line search alpha, max atom move = 1 2.57085e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47132 | 0.47132 | 0.47132 | 0.0 | 77.52 Neigh | 0.067086 | 0.067086 | 0.067086 | 0.0 | 11.03 Comm | 0.019667 | 0.019667 | 0.019667 | 0.0 | 3.23 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.04929 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 139 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675410 -389.39463 -389.39463 -293.35608 -145.01066 -143.48035 -591.57722 -389.39463 0 1675500 -389.40002 -389.40002 40.591472 53.68712 24.766487 43.320809 -389.40002 0 1675600 -389.40009 -389.40009 -0.19799981 -0.20032062 -0.14711805 -0.24656077 -389.40009 0 1675700 -389.40009 -389.40009 -0.060359045 -0.17443821 -0.45934896 0.45271003 -389.40009 0 1675800 -389.40009 -389.40009 0.00083713355 0.0062840806 0.0027595624 -0.0065322424 -389.40009 0 1675900 -389.40009 -389.40009 1.1634156e-05 -0.00030636627 2.227438e-05 0.00031899436 -389.40009 0 1676000 -389.40009 -389.40009 -8.8238926e-08 -3.5917606e-07 4.9650197e-09 8.9494264e-08 -389.40009 0 1676078 -389.40009 -389.40009 9.6044011e-09 -2.0514659e-09 -5.6194628e-09 3.6484132e-08 -389.40009 0 Loop time of 0.75837 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394634355 -389.400088668 -389.400088668 Force two-norm initial, final = 0.777562 4.72418e-11 Force max component initial, final = 0.713081 4.39872e-11 Final line search alpha, max atom move = 1 4.39872e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62304 | 0.62304 | 0.62304 | 0.0 | 82.16 Neigh | 0.046617 | 0.046617 | 0.046617 | 0.0 | 6.15 Comm | 0.022948 | 0.022948 | 0.022948 | 0.0 | 3.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.10 Other | | 0.06491 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1676078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676078 -389.47794 -389.47794 -234.46633 -113.987 -108.79556 -480.61644 -389.47794 0 1676100 -389.48052 -389.48052 -20.642108 -60.26676 -42.816421 41.156856 -389.48052 0 1676200 -389.48101 -389.48101 6.2083126 8.5437965 -2.3770603 12.458201 -389.48101 0 1676300 -389.48103 -389.48103 3.141928 5.7868059 0.494046 3.144932 -389.48103 0 1676400 -389.48104 -389.48104 3.1215646 5.0698556 4.6063905 -0.31155224 -389.48104 0 1676500 -389.48109 -389.48109 -0.65954012 1.1632888 -2.5036297 -0.63827952 -389.48109 0 1676600 -389.48109 -389.48109 -0.20298329 -0.20485048 -0.20760123 -0.19649817 -389.48109 0 1676700 -389.48109 -389.48109 -0.0051309195 -0.012139849 -0.00052348546 -0.0027294245 -389.48109 0 1676800 -389.48109 -389.48109 0.0016524365 0.0016631264 0.0016468677 0.0016473154 -389.48109 0 1676900 -389.48109 -389.48109 4.7308282e-08 6.7826312e-08 -3.1542343e-07 3.8952197e-07 -389.48109 0 1677000 -389.48109 -389.48109 3.8657718e-09 6.0056325e-09 4.3154619e-09 1.2762211e-09 -389.48109 0 1677043 -389.48109 -389.48109 -6.551203e-09 -3.8165174e-09 -2.4824016e-09 -1.335469e-08 -389.48109 0 Loop time of 1.08413 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477942081 -389.481090987 -389.481090987 Force two-norm initial, final = 0.626984 1.76075e-11 Force max component initial, final = 0.579033 1.60924e-11 Final line search alpha, max atom move = 1 1.60924e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89929 | 0.89929 | 0.89929 | 0.0 | 82.95 Neigh | 0.057203 | 0.057203 | 0.057203 | 0.0 | 5.28 Comm | 0.032789 | 0.032789 | 0.032789 | 0.0 | 3.02 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.10 Other | | 0.09359 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1677043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677043 -389.54147 -389.54147 -178.78632 -99.706594 -73.731631 -362.92074 -389.54147 0 1677100 -389.54294 -389.54294 7.5604795 6.695699 2.9134551 13.072284 -389.54294 0 1677200 -389.54304 -389.54304 -0.2347539 -0.22230293 -0.2681281 -0.21383068 -389.54304 0 1677300 -389.54304 -389.54304 -0.68995932 -1.0174206 -0.22899227 -0.82346515 -389.54304 0 1677400 -389.54304 -389.54304 -0.05722739 -0.077057937 -0.038720954 -0.055903278 -389.54304 0 1677500 -389.54304 -389.54304 -0.052858421 -0.046286892 -0.063211892 -0.049076478 -389.54304 0 1677600 -389.54304 -389.54304 -0.00090800349 -0.00084920404 -0.00075781407 -0.0011169924 -389.54304 0 1677700 -389.54304 -389.54304 3.6534157e-06 1.7825116e-05 8.7723104e-06 -1.5637179e-05 -389.54304 0 1677800 -389.54304 -389.54304 1.4113452e-06 2.2955547e-06 1.7375511e-06 2.009298e-07 -389.54304 0 1677900 -389.54304 -389.54304 -1.3855341e-08 -2.7145827e-08 -1.2115416e-08 -2.3047813e-09 -389.54304 0 1677981 -389.54304 -389.54304 -1.6492074e-09 -2.2627511e-09 1.7641509e-09 -4.4490219e-09 -389.54304 0 Loop time of 1.05734 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.541467893 -389.543043952 -389.543043952 Force two-norm initial, final = 0.473738 8.03431e-12 Force max component initial, final = 0.437074 5.35881e-12 Final line search alpha, max atom move = 1 5.35881e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90035 | 0.90035 | 0.90035 | 0.0 | 85.15 Neigh | 0.03197 | 0.03197 | 0.03197 | 0.0 | 3.02 Comm | 0.030342 | 0.030342 | 0.030342 | 0.0 | 2.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.09 Other | | 0.09349 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1677981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677981 -389.58208 -389.58208 -120.4749 -82.724895 -39.833981 -238.86583 -389.58208 0 1678000 -389.58255 -389.58255 -9.7784557 -10.501429 3.7633543 -22.597293 -389.58255 0 1678100 -389.58267 -389.58267 6.6747713 4.4338285 6.4197382 9.1707474 -389.58267 0 1678200 -389.58268 -389.58268 0.18637076 0.61393822 0.21437686 -0.26920278 -389.58268 0 1678300 -389.58268 -389.58268 0.19141614 0.44026056 0.20548885 -0.071500986 -389.58268 0 1678400 -389.58268 -389.58268 -0.054324099 0.055776209 -0.020769411 -0.19797909 -389.58268 0 1678500 -389.58268 -389.58268 -0.02821633 0.0030269598 -0.089822996 0.002147047 -389.58268 0 1678600 -389.58268 -389.58268 -0.015672349 -0.0078897903 -0.00047742001 -0.038649837 -389.58268 0 1678700 -389.58268 -389.58268 0.00078006821 -7.0047702e-05 0.0014521539 0.00095809842 -389.58268 0 1678790 -389.58268 -389.58268 -2.4726193e-05 0.00038810774 -8.3408345e-06 -0.00045394548 -389.58268 0 Loop time of 0.924728 on 1 procs for 809 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 = -389.582076912 -389.582677022 -389.582677022 Force two-norm initial, final = 0.314707 7.37817e-07 Force max component initial, final = 0.287596 5.466e-07 Final line search alpha, max atom move = 1 5.466e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78297 | 0.78297 | 0.78297 | 0.0 | 84.67 Neigh | 0.031882 | 0.031882 | 0.031882 | 0.0 | 3.45 Comm | 0.026678 | 0.026678 | 0.026678 | 0.0 | 2.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.10 Other | | 0.08209 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 1678790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678790 -389.59921 -389.59921 -58.427215 -52.90995 -8.6846718 -113.68702 -389.59921 0 1678800 -389.59929 -389.59929 -2.392534 32.517702 -7.4949596 -32.200345 -389.59929 0 1678900 -389.59932 -389.59932 -0.076652174 2.9501193 -5.1707086 1.9906328 -389.59932 0 1679000 -389.59932 -389.59932 -0.1284339 0.13204762 -0.11703298 -0.40031636 -389.59932 0 1679100 -389.59932 -389.59932 0.0054883045 0.0064015654 0.0077139391 0.002349409 -389.59932 0 1679200 -389.59932 -389.59932 3.1927713e-06 0.00011771803 -0.00010296388 -5.1758386e-06 -389.59932 0 1679300 -389.59932 -389.59932 2.6795363e-09 -6.6437288e-09 7.6659957e-09 7.016342e-09 -389.59932 0 1679344 -389.59932 -389.59932 1.4914145e-09 5.0873989e-10 2.6396379e-09 1.3258658e-09 -389.59932 0 Loop time of 0.585182 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599209151 -389.599322446 -389.599322446 Force two-norm initial, final = 0.153497 6.293e-12 Force max component initial, final = 0.136857 3.1772e-12 Final line search alpha, max atom move = 1 3.1772e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49329 | 0.49329 | 0.49329 | 0.0 | 84.30 Neigh | 0.024144 | 0.024144 | 0.024144 | 0.0 | 4.13 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 2.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.05002 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679344 -389.59464 -389.59464 1.9303315 -16.730327 17.55596 4.9653622 -389.59464 0 1679400 -389.59464 -389.59464 -0.13855432 -0.17850231 -0.11770952 -0.11945113 -389.59464 0 1679500 -389.59464 -389.59464 1.4298794e-07 -0.00040550474 0.0019116807 -0.001505747 -389.59464 0 1679600 -389.59464 -389.59464 2.0695e-07 4.028885e-06 6.2530213e-08 -3.4705652e-06 -389.59464 0 1679610 -389.59464 -389.59464 -7.5014e-06 -9.9657123e-06 -6.9678924e-06 -5.5705954e-06 -389.59464 0 Loop time of 0.277781 on 1 procs for 266 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 = -389.594635642 -389.594641128 -389.594641128 Force two-norm initial, final = 0.0310357 1.6475e-08 Force max component initial, final = 0.0211323 1.19962e-08 Final line search alpha, max atom move = 1 1.19962e-08 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24468 | 0.24468 | 0.24468 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074799 | 0.0074799 | 0.0074799 | 0.0 | 2.69 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.09 Other | | 0.02527 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679610 -389.57203 -389.57203 56.408163 20.13368 37.218368 111.87244 -389.57203 0 1679700 -389.57219 -389.57219 6.7294417 7.030672 8.0579263 5.0997268 -389.57219 0 1679800 -389.57219 -389.57219 0.26138574 0.31746491 0.17101443 0.29567787 -389.57219 0 1679900 -389.57219 -389.57219 0.042604549 0.03310642 0.054499321 0.040207905 -389.57219 0 1680000 -389.57219 -389.57219 0.00016913378 0.0049868905 -0.0072681974 0.0027887083 -389.57219 0 1680100 -389.57219 -389.57219 1.5835686e-06 1.0423624e-06 3.0049662e-06 7.0337721e-07 -389.57219 0 1680200 -389.57219 -389.57219 -5.6444724e-07 -6.0636521e-07 -5.0869788e-07 -5.7827864e-07 -389.57219 0 1680300 -389.57219 -389.57219 5.0413128e-09 1.7758429e-09 4.9647637e-09 8.3833318e-09 -389.57219 0 1680326 -389.57219 -389.57219 -1.4426702e-09 -1.7611765e-09 -2.9152676e-09 3.4843339e-10 -389.57219 0 Loop time of 0.822576 on 1 procs for 716 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572034944 -389.572192482 -389.572192482 Force two-norm initial, final = 0.148416 5.737e-12 Force max component initial, final = 0.134663 3.50946e-12 Final line search alpha, max atom move = 1 3.50946e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70001 | 0.70001 | 0.70001 | 0.0 | 85.10 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 2.97 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.86 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.07359 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1680326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680326 -389.53638 -389.53638 101.90747 53.525332 49.132639 203.06443 -389.53638 0 1680400 -389.53683 -389.53683 -0.68346305 -0.049695232 -1.3820033 -0.61869064 -389.53683 0 1680500 -389.53684 -389.53684 0.1420931 0.083400202 0.30681134 0.036067761 -389.53684 0 1680600 -389.53684 -389.53684 0.0019340896 -0.0060502477 0.006294351 0.0055581656 -389.53684 0 1680700 -389.53684 -389.53684 -0.00018275841 -0.00019772762 -0.00017854255 -0.00017200507 -389.53684 0 1680800 -389.53684 -389.53684 -7.0585205e-08 -7.5295324e-08 2.3777272e-08 -1.6023756e-07 -389.53684 0 1680900 -389.53684 -389.53684 2.3356423e-10 2.1019262e-08 -1.6782516e-08 -3.536053e-09 -389.53684 0 1680904 -389.53684 -389.53684 8.4971781e-09 1.136858e-08 7.9917951e-09 6.1311592e-09 -389.53684 0 Loop time of 0.640663 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536384896 -389.536841511 -389.536841511 Force two-norm initial, final = 0.265829 1.95835e-11 Force max component initial, final = 0.244451 1.36878e-11 Final line search alpha, max atom move = 1 1.36878e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53834 | 0.53834 | 0.53834 | 0.0 | 84.03 Neigh | 0.027713 | 0.027713 | 0.027713 | 0.0 | 4.33 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 2.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.10 Other | | 0.05526 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680904 -389.56615 -389.56615 -78.169825 -31.237758 -47.137151 -156.13457 -389.56615 0 1681000 -389.56645 -389.56645 -0.65469472 -0.86460269 -0.67734603 -0.42213543 -389.56645 0 1681100 -389.56645 -389.56645 -0.15146526 -0.11316069 -0.30400559 -0.037229505 -389.56645 0 1681200 -389.56645 -389.56645 -0.21431927 -0.60058761 0.19843832 -0.24080851 -389.56645 0 1681300 -389.56645 -389.56645 0.0065696068 0.046467058 -0.0096817177 -0.01707652 -389.56645 0 1681400 -389.56645 -389.56645 -0.0016844995 -0.00030039652 -0.0016368018 -0.0031163 -389.56645 0 1681500 -389.56645 -389.56645 -6.8707289e-06 -1.4236702e-05 -8.0182454e-06 1.6427608e-06 -389.56645 0 1681600 -389.56645 -389.56645 1.7036365e-07 4.956706e-07 -8.9876394e-07 9.1418428e-07 -389.56645 0 1681686 -389.56645 -389.56645 3.4473879e-08 2.9693936e-08 3.7797516e-08 3.5930184e-08 -389.56645 0 Loop time of 0.838952 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566149482 -389.566454392 -389.566454392 Force two-norm initial, final = 0.205822 7.39592e-11 Force max component initial, final = 0.187983 4.55011e-11 Final line search alpha, max atom move = 1 4.55011e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72214 | 0.72214 | 0.72214 | 0.0 | 86.08 Neigh | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.28 Comm | 0.023317 | 0.023317 | 0.023317 | 0.0 | 2.78 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.07338 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1681686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681686 -389.5249 -389.5249 133.76913 74.930005 59.379291 266.9981 -389.5249 0 1681700 -389.52539 -389.52539 1.4200284 -15.296987 -0.70895605 20.266028 -389.52539 0 1681800 -389.52559 -389.52559 -0.60820297 -1.7958829 1.521025 -1.549751 -389.52559 0 1681900 -389.52559 -389.52559 1.1761899 0.97073802 1.1092999 1.4485319 -389.52559 0 1682000 -389.52559 -389.52559 0.81360572 0.98244693 0.70361846 0.75475176 -389.52559 0 1682100 -389.52559 -389.52559 -0.0067386838 -0.010582114 -0.0050244304 -0.0046095073 -389.52559 0 1682200 -389.52559 -389.52559 0.001297275 -0.0092092197 0.0076714567 0.0054295879 -389.52559 0 1682226 -389.52559 -389.52559 -0.00017311259 -0.00094367351 0.0018007684 -0.0013764327 -389.52559 0 Loop time of 0.585022 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524895719 -389.525594207 -389.525594207 Force two-norm initial, final = 0.347684 2.98759e-06 Force max component initial, final = 0.321426 2.16848e-06 Final line search alpha, max atom move = 1 2.16848e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49708 | 0.49708 | 0.49708 | 0.0 | 84.97 Neigh | 0.020427 | 0.020427 | 0.020427 | 0.0 | 3.49 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.84 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05017 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1682226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682226 -389.48098 -389.48098 156.40769 92.272446 58.068779 318.88183 -389.48098 0 1682300 -389.48194 -389.48194 -3.1181576 -12.149452 -6.5751743 9.370154 -389.48194 0 1682400 -389.48195 -389.48195 -1.1988166 -1.189798 -0.89312155 -1.5135301 -389.48195 0 1682500 -389.48195 -389.48195 -0.0095840349 0.028083526 -0.030857078 -0.025978552 -389.48195 0 1682514 -389.48195 -389.48195 -0.0059852553 -0.019275703 -0.0034545421 0.004774479 -389.48195 0 Loop time of 0.31976 on 1 procs for 288 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480983601 -389.481952402 -389.481952402 Force two-norm initial, final = 0.412283 5.06231e-05 Force max component initial, final = 0.383959 2.32143e-05 Final line search alpha, max atom move = 1 2.32143e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25194 | 0.25194 | 0.25194 | 0.0 | 78.79 Neigh | 0.032093 | 0.032093 | 0.032093 | 0.0 | 10.04 Comm | 0.010216 | 0.010216 | 0.010216 | 0.0 | 3.19 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.09 Other | | 0.02516 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1682514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682514 -389.4392 -389.4392 165.9701 98.778288 52.481583 346.65043 -389.4392 0 1682600 -389.44029 -389.44029 4.6267383 3.9599702 5.1605934 4.7596514 -389.44029 0 1682700 -389.4403 -389.4403 -1.136521 -1.3896464 -0.61343152 -1.4064851 -389.4403 0 1682800 -389.44031 -389.44031 -1.2849439 -1.126545 -0.79205777 -1.9362288 -389.44031 0 1682900 -389.44031 -389.44031 -1.4845278 -1.1521984 -1.6468551 -1.65453 -389.44031 0 1683000 -389.44031 -389.44031 0.010528387 0.031581568 0.043058258 -0.043054664 -389.44031 0 1683100 -389.44031 -389.44031 -0.0001156842 -8.2029339e-05 -0.00011066041 -0.00015436285 -389.44031 0 1683200 -389.44031 -389.44031 2.274319e-06 -3.8515671e-07 -5.2539996e-07 7.7335138e-06 -389.44031 0 1683300 -389.44031 -389.44031 -1.0094566e-07 -1.5912502e-07 -1.747957e-07 3.1083744e-08 -389.44031 0 1683377 -389.44031 -389.44031 2.3966981e-12 2.3916725e-10 -1.0973151e-09 8.6533798e-10 -389.44031 0 Loop time of 0.96197 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 = -389.439199262 -389.440306814 -389.440306814 Force two-norm initial, final = 0.444713 4.73316e-12 Force max component initial, final = 0.417491 1.32214e-12 Final line search alpha, max atom move = 1 1.32214e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81108 | 0.81108 | 0.81108 | 0.0 | 84.31 Neigh | 0.038609 | 0.038609 | 0.038609 | 0.0 | 4.01 Comm | 0.027634 | 0.027634 | 0.027634 | 0.0 | 2.87 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.10 Other | | 0.08352 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1683377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683377 -389.40328 -389.40328 162.62098 92.945078 44.593075 350.32479 -389.40328 0 1683400 -389.40408 -389.40408 -3.2330792 -12.892501 4.0796997 -0.88643608 -389.40408 0 1683500 -389.40435 -389.40435 3.7028959 5.556586 4.0260441 1.5260578 -389.40435 0 1683600 -389.40435 -389.40435 0.39597387 0.82528769 -0.32864 0.69127393 -389.40435 0 1683700 -389.40435 -389.40435 0.60388386 0.56021258 1.5851254 -0.33368638 -389.40435 0 1683800 -389.40435 -389.40435 0.13196197 0.44196425 0.037980183 -0.084058519 -389.40435 0 1683900 -389.40435 -389.40435 0.02805212 0.0431561 -0.015213618 0.056213878 -389.40435 0 1684000 -389.40435 -389.40435 0.029496631 0.010181664 0.036514057 0.041794171 -389.40435 0 1684100 -389.40435 -389.40435 -0.009529002 -0.0083514572 -0.00935907 -0.010876479 -389.40435 0 1684200 -389.40435 -389.40435 2.2692935e-05 0.00017257906 -7.1832218e-05 -3.2668037e-05 -389.40435 0 1684300 -389.40435 -389.40435 -3.9039201e-06 4.5892353e-06 -7.8650784e-06 -8.4359171e-06 -389.40435 0 1684400 -389.40435 -389.40435 1.778524e-07 2.0366605e-07 1.5628306e-07 1.7360809e-07 -389.40435 0 1684500 -389.40435 -389.40435 -3.1673219e-08 -1.1369197e-08 -5.3299892e-08 -3.0350567e-08 -389.40435 0 1684530 -389.40435 -389.40435 2.4117103e-09 -6.388914e-10 3.6605573e-09 4.2134649e-09 -389.40435 0 Loop time of 1.19819 on 1 procs for 1153 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403277207 -389.404351544 -389.404351544 Force two-norm initial, final = 0.444901 8.50124e-12 Force max component initial, final = 0.422026 5.07506e-12 Final line search alpha, max atom move = 1 5.07506e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0398 | 1.0398 | 1.0398 | 0.0 | 86.78 Neigh | 0.0191 | 0.0191 | 0.0191 | 0.0 | 1.59 Comm | 0.033082 | 0.033082 | 0.033082 | 0.0 | 2.76 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.10 Other | | 0.1047 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1684530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684530 -389.37557 -389.37557 147.39105 74.625383 36.530908 331.01687 -389.37557 0 1684600 -389.37642 -389.37642 -3.8783832 0.097378375 -8.9333705 -2.7991575 -389.37642 0 1684700 -389.37645 -389.37645 -0.10007353 0.14143079 -1.0835427 0.64189128 -389.37645 0 1684800 -389.37645 -389.37645 0.0017277263 -0.013993387 -0.048530387 0.067706953 -389.37645 0 1684900 -389.37645 -389.37645 -1.0466728e-05 -4.1043644e-05 -0.00010366829 0.00011331175 -389.37645 0 1685000 -389.37645 -389.37645 3.1729079e-07 3.2947246e-07 3.4786012e-07 2.7453979e-07 -389.37645 0 1685081 -389.37645 -389.37645 8.2368374e-09 5.6438892e-09 9.4732395e-09 9.5933835e-09 -389.37645 0 Loop time of 0.575033 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375569734 -389.376451628 -389.376451628 Force two-norm initial, final = 0.414848 1.94508e-11 Force max component initial, final = 0.398871 1.15581e-11 Final line search alpha, max atom move = 1 1.15581e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48276 | 0.48276 | 0.48276 | 0.0 | 83.95 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 4.63 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 2.92 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.04814 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 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 : 1685081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685081 -389.35717 -389.35717 125.15632 48.992796 31.534501 294.94165 -389.35717 0 1685100 -389.3576 -389.3576 11.72713 8.3528097 10.039135 16.789446 -389.3576 0 1685200 -389.35778 -389.35778 -1.7425751 0.19603471 -2.9202661 -2.503494 -389.35778 0 1685300 -389.35778 -389.35778 -2.636614 -2.4211382 -2.0274664 -3.4612372 -389.35778 0 1685400 -389.35778 -389.35778 -0.048852838 0.29438311 0.017360998 -0.45830262 -389.35778 0 1685500 -389.35778 -389.35778 0.0028731471 -0.0093874328 0.0015144918 0.016492382 -389.35778 0 1685600 -389.35778 -389.35778 0.00028418487 0.00028889201 0.00022301549 0.0003406471 -389.35778 0 1685673 -389.35778 -389.35778 6.7933001e-06 1.0144124e-05 1.1064769e-05 -8.2899323e-07 -389.35778 0 Loop time of 0.68181 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 = -389.357166088 -389.357783202 -389.357783202 Force two-norm initial, final = 0.364593 5.24391e-08 Force max component initial, final = 0.355488 1.36436e-08 Final line search alpha, max atom move = 1 1.36436e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56356 | 0.56356 | 0.56356 | 0.0 | 82.66 Neigh | 0.039076 | 0.039076 | 0.039076 | 0.0 | 5.73 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 2.99 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.05801 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1685673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685673 -389.34822 -389.34822 98.214904 18.596482 29.476852 246.57138 -389.34822 0 1685700 -389.34853 -389.34853 -0.05875419 -0.83032575 1.2822255 -0.62816236 -389.34853 0 1685800 -389.34859 -389.34859 0.60206444 0.64052856 -0.41412225 1.579787 -389.34859 0 1685900 -389.34859 -389.34859 0.43875252 0.62590345 0.95096754 -0.26061342 -389.34859 0 1686000 -389.34859 -389.34859 0.26574148 0.20302023 0.039330416 0.55487379 -389.34859 0 1686100 -389.34859 -389.34859 -0.036412572 -0.029502934 -0.043331739 -0.036403043 -389.34859 0 1686200 -389.34859 -389.34859 -0.0022689557 -0.00088231311 -0.0043238096 -0.0016007444 -389.34859 0 1686208 -389.34859 -389.34859 -0.012859636 -0.014696736 -0.0096311626 -0.014251008 -389.34859 0 Loop time of 0.597279 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 = -389.348223386 -389.348590897 -389.348590897 Force two-norm initial, final = 0.301523 3.0577e-05 Force max component initial, final = 0.297251 1.77211e-05 Final line search alpha, max atom move = 1 1.77211e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50909 | 0.50909 | 0.50909 | 0.0 | 85.23 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 3.14 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 2.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Other | | 0.05198 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1686208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686208 -389.3482 -389.3482 68.63982 -13.646062 28.887162 190.67836 -389.3482 0 1686300 -389.3484 -389.3484 2.9379744 3.0487507 3.0537992 2.7113734 -389.3484 0 1686400 -389.3484 -389.3484 0.45444342 0.16751363 0.68739598 0.50842065 -389.3484 0 1686500 -389.3484 -389.3484 0.017078821 -0.044994781 0.014776205 0.081455039 -389.3484 0 1686600 -389.3484 -389.3484 -0.090374297 -0.12673057 -0.058914518 -0.085477804 -389.3484 0 1686700 -389.3484 -389.3484 0.002693708 0.0031613347 0.0017675321 0.0031522573 -389.3484 0 1686752 -389.3484 -389.3484 -0.00013216126 0.00025944338 -0.00057433317 -8.1593988e-05 -389.3484 0 Loop time of 0.618059 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 = -389.348203901 -389.348402151 -389.348402151 Force two-norm initial, final = 0.234528 1.28539e-06 Force max component initial, final = 0.229908 6.92604e-07 Final line search alpha, max atom move = 1 6.92604e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51972 | 0.51972 | 0.51972 | 0.0 | 84.09 Neigh | 0.026954 | 0.026954 | 0.026954 | 0.0 | 4.36 Comm | 0.017774 | 0.017774 | 0.017774 | 0.0 | 2.88 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.0529 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1686752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686752 -389.35604 -389.35604 38.829531 -44.153171 28.211361 132.4304 -389.35604 0 1686800 -389.35616 -389.35616 8.27743 4.1866364 19.582481 1.0631723 -389.35616 0 1686900 -389.35617 -389.35617 -0.023564818 -0.44429092 -0.040676483 0.41427295 -389.35617 0 1687000 -389.35617 -389.35617 -0.00087486103 -0.0024321106 -0.0040231987 0.0038307262 -389.35617 0 1687100 -389.35617 -389.35617 0.00014609263 0.00043971937 2.4688317e-05 -2.6129807e-05 -389.35617 0 1687117 -389.35617 -389.35617 0.00043949846 0.00030835064 0.00044749563 0.0005626491 -389.35617 0 Loop time of 0.398198 on 1 procs for 365 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 = -389.356036445 -389.356166375 -389.356166375 Force two-norm initial, final = 0.17494 9.44567e-07 Force max component initial, final = 0.159694 6.78411e-07 Final line search alpha, max atom move = 1 6.78411e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33252 | 0.33252 | 0.33252 | 0.0 | 83.51 Neigh | 0.019405 | 0.019405 | 0.019405 | 0.0 | 4.87 Comm | 0.011802 | 0.011802 | 0.011802 | 0.0 | 2.96 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.09 Other | | 0.03399 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1687117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687117 -389.37012 -389.37012 12.079083 -68.187658 27.424971 76.999936 -389.37012 0 1687200 -389.37025 -389.37025 -2.1721833 -1.9996368 -0.29952315 -4.21739 -389.37025 0 1687300 -389.37025 -389.37025 0.032592951 0.31055192 -0.061634726 -0.15113835 -389.37025 0 1687400 -389.37025 -389.37025 -0.00053099975 0.0011710988 0.0024339698 -0.0051980679 -389.37025 0 1687500 -389.37025 -389.37025 -0.0002051975 -0.00020543078 -0.00020943057 -0.00020073114 -389.37025 0 1687600 -389.37025 -389.37025 2.2819859e-07 2.1157174e-07 2.4464232e-07 2.2838171e-07 -389.37025 0 1687641 -389.37025 -389.37025 6.2720678e-11 -1.0375674e-09 -1.6116502e-10 1.3868945e-09 -389.37025 0 Loop time of 0.555127 on 1 procs for 524 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 = -389.370119786 -389.370254867 -389.370254867 Force two-norm initial, final = 0.135074 8.21275e-12 Force max component initial, final = 0.0928576 1.72719e-12 Final line search alpha, max atom move = 1 1.72719e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48037 | 0.48037 | 0.48037 | 0.0 | 86.53 Neigh | 0.0097299 | 0.0097299 | 0.0097299 | 0.0 | 1.75 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 2.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.04885 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1687641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687641 -389.3882 -389.3882 -9.4895023 -83.451667 26.586807 28.396353 -389.3882 0 1687700 -389.38837 -389.38837 -0.1006102 -0.005147323 -0.092609079 -0.2040742 -389.38837 0 1687800 -389.38837 -389.38837 -0.12364009 -0.13025004 -0.16407028 -0.076599965 -389.38837 0 1687900 -389.38837 -389.38837 -0.12119027 -0.033014157 -0.039392996 -0.29116365 -389.38837 0 1688000 -389.38837 -389.38837 -0.00086903907 0.0043372026 -0.039654742 0.032710422 -389.38837 0 1688100 -389.38837 -389.38837 -4.3628062e-05 0.00074990485 -0.00022182784 -0.0006589612 -389.38837 0 1688200 -389.38837 -389.38837 1.4186951e-08 -5.7597142e-06 -1.0229449e-05 1.6031724e-05 -389.38837 0 1688300 -389.38837 -389.38837 -6.9933806e-09 -3.6134058e-08 4.6799546e-09 1.0473961e-08 -389.38837 0 1688346 -389.38837 -389.38837 -6.1473642e-09 -1.4532141e-08 -6.0463011e-10 -3.3053213e-09 -389.38837 0 Loop time of 0.769867 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388204915 -389.388366646 -389.388366646 Force two-norm initial, final = 0.120508 1.93719e-11 Force max component initial, final = 0.100639 1.75272e-11 Final line search alpha, max atom move = 1 1.75272e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67249 | 0.67249 | 0.67249 | 0.0 | 87.35 Neigh | 0.0059142 | 0.0059142 | 0.0059142 | 0.0 | 0.77 Comm | 0.021213 | 0.021213 | 0.021213 | 0.0 | 2.76 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.06937 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688346 -389.40733 -389.40733 -24.577936 -89.74065 26.260764 -10.253922 -389.40733 0 1688400 -389.4075 -389.4075 0.24103154 0.18799695 0.1979804 0.33711727 -389.4075 0 1688500 -389.4075 -389.4075 -0.0036635269 0.00092176292 -0.010756001 -0.0011563431 -389.4075 0 1688600 -389.4075 -389.4075 -0.0006310909 -0.00072295293 -7.9933985e-05 -0.0010903858 -389.4075 0 1688626 -389.4075 -389.4075 -2.1444509e-05 -0.00011494726 3.2880085e-05 1.7733648e-05 -389.4075 0 Loop time of 0.28699 on 1 procs for 280 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407331954 -389.407496724 -389.407496724 Force two-norm initial, final = 0.122274 2.19046e-07 Force max component initial, final = 0.108221 1.38631e-07 Final line search alpha, max atom move = 1 1.38631e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2526 | 0.2526 | 0.2526 | 0.0 | 88.02 Neigh | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.43 Comm | 0.007726 | 0.007726 | 0.007726 | 0.0 | 2.69 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.10 Other | | 0.02511 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688626 -389.42393 -389.42393 -29.245735 -83.632056 28.431194 -32.536345 -389.42393 0 1688700 -389.42405 -389.42405 -0.24056505 -0.010300625 -0.15690649 -0.55448803 -389.42405 0 1688800 -389.42405 -389.42405 -0.12494031 -0.18277702 -0.17839296 -0.013650956 -389.42405 0 1688900 -389.42405 -389.42405 -0.038861517 -0.016381609 -0.038368261 -0.06183468 -389.42405 0 1689000 -389.42405 -389.42405 -0.010733714 -0.011252687 -0.010054107 -0.010894347 -389.42405 0 1689100 -389.42405 -389.42405 -1.1611952e-05 6.144979e-05 -8.1661066e-05 -1.4624582e-05 -389.42405 0 1689200 -389.42405 -389.42405 -5.6766999e-07 -4.6071747e-07 -5.6567044e-07 -6.7662205e-07 -389.42405 0 1689300 -389.42405 -389.42405 -1.6944177e-08 -1.581986e-08 -1.7558133e-08 -1.7454538e-08 -389.42405 0 1689368 -389.42405 -389.42405 3.6897758e-09 4.2679476e-09 4.1991886e-09 2.6021912e-09 -389.42405 0 Loop time of 0.79345 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423926121 -389.424047645 -389.424047645 Force two-norm initial, final = 0.119479 1.4098e-11 Force max component initial, final = 0.10085 5.14693e-12 Final line search alpha, max atom move = 1 5.14693e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69908 | 0.69908 | 0.69908 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 2.70 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.11 Other | | 0.07191 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689368 -389.43406 -389.43406 -21.873957 -65.346892 34.82031 -35.09529 -389.43406 0 1689400 -389.43411 -389.43411 1.1664989 1.4509671 0.67724078 1.3712887 -389.43411 0 1689500 -389.43411 -389.43411 1.6132295 0.7748367 0.97057489 3.0942769 -389.43411 0 1689600 -389.43411 -389.43411 0.43887809 0.10458079 0.44879736 0.7632561 -389.43411 0 1689700 -389.43411 -389.43411 0.16113719 0.051800915 0.17622518 0.25538547 -389.43411 0 1689800 -389.43411 -389.43411 -0.0018750733 -0.00083905664 0.00077083775 -0.0055570009 -389.43411 0 1689900 -389.43411 -389.43411 -1.9296236e-05 7.2779641e-06 -3.1625175e-05 -3.3541498e-05 -389.43411 0 1690000 -389.43411 -389.43411 -1.0511585e-06 4.3798054e-06 5.0197912e-06 -1.2553072e-05 -389.43411 0 1690100 -389.43411 -389.43411 2.1449591e-07 1.8516487e-07 2.5021111e-07 2.0811176e-07 -389.43411 0 1690185 -389.43411 -389.43411 -1.085336e-09 2.280631e-09 -2.4306347e-09 -3.1060043e-09 -389.43411 0 Loop time of 0.886823 on 1 procs for 817 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434059675 -389.434108588 -389.434108588 Force two-norm initial, final = 0.101097 6.1501e-12 Force max component initial, final = 0.0787963 3.74525e-12 Final line search alpha, max atom move = 1 3.74525e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77893 | 0.77893 | 0.77893 | 0.0 | 87.83 Neigh | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.22 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 2.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.10 Other | | 0.08075 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1690185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690185 -389.43386 -389.43386 -4.0209709 -39.765232 45.69741 -17.99509 -389.43386 0 1690200 -389.43386 -389.43386 0.55366832 0.71361928 0.29058721 0.65679846 -389.43386 0 1690300 -389.43386 -389.43386 0.26703723 0.057283343 0.21689997 0.52692837 -389.43386 0 1690400 -389.43386 -389.43386 0.059269782 -0.0032350019 0.033412943 0.14763141 -389.43386 0 1690500 -389.43386 -389.43386 0.004668254 0.0061129898 0.0044993377 0.0033924344 -389.43386 0 1690600 -389.43386 -389.43386 0.006489184 0.0062645115 0.0066968109 0.0065062297 -389.43386 0 1690700 -389.43386 -389.43386 2.3461882e-06 3.0473706e-06 2.2857557e-06 1.7054384e-06 -389.43386 0 1690800 -389.43386 -389.43386 -4.0453873e-09 -5.3932078e-09 -3.0037503e-09 -3.7392038e-09 -389.43386 0 1690861 -389.43386 -389.43386 4.4520549e-09 5.9239895e-09 2.4685774e-09 4.9635979e-09 -389.43386 0 Loop time of 0.706728 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433855111 -389.433860543 -389.433860543 Force two-norm initial, final = 0.0762487 1.08378e-11 Force max component initial, final = 0.0551006 7.14336e-12 Final line search alpha, max atom move = 1 7.14336e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62227 | 0.62227 | 0.62227 | 0.0 | 88.05 Neigh | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.17 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 2.74 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.06301 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1690861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690861 -389.42001 -389.42001 21.950394 -13.071732 60.976026 17.946888 -389.42001 0 1690900 -389.42008 -389.42008 -0.87283542 -2.7589438 -2.0900572 2.2304947 -389.42008 0 1691000 -389.42008 -389.42008 1.0547296 1.6911741 1.6447457 -0.17173113 -389.42008 0 1691100 -389.42008 -389.42008 -0.031540445 0.31277316 -0.23378494 -0.17360955 -389.42008 0 1691200 -389.42008 -389.42008 -0.012333083 0.044539294 -0.11417309 0.032634551 -389.42008 0 1691300 -389.42008 -389.42008 0.0058064169 0.0057041646 0.0068547856 0.0048603005 -389.42008 0 1691400 -389.42008 -389.42008 8.0851793e-08 6.3510802e-07 4.8797305e-07 -8.8052569e-07 -389.42008 0 1691500 -389.42008 -389.42008 -1.7827631e-08 2.2848629e-07 -2.1763212e-08 -2.6020597e-07 -389.42008 0 1691578 -389.42008 -389.42008 1.7862804e-08 1.8705163e-08 1.7212338e-08 1.7670912e-08 -389.42008 0 Loop time of 0.762201 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 = -389.420006037 -389.420084202 -389.420084202 Force two-norm initial, final = 0.0841623 4.12121e-11 Force max component initial, final = 0.0735226 2.2556e-11 Final line search alpha, max atom move = 1 2.2556e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67123 | 0.67123 | 0.67123 | 0.0 | 88.06 Neigh | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.21 Comm | 0.02057 | 0.02057 | 0.02057 | 0.0 | 2.70 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06798 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1691578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691578 -389.39033 -389.39033 52.92127 7.5613235 80.047135 71.155351 -389.39033 0 1691600 -389.39069 -389.39069 -4.4121167 9.6222193 -15.340092 -7.5184774 -389.39069 0 1691700 -389.3907 -389.3907 -0.6042968 -0.75711585 -0.14681993 -0.90895461 -389.3907 0 1691800 -389.3907 -389.3907 -0.15173262 0.31739432 -0.8599492 0.087357018 -389.3907 0 1691900 -389.3907 -389.3907 -0.20206694 -0.10998219 -0.36008215 -0.13613649 -389.3907 0 1692000 -389.3907 -389.3907 0.0051337116 0.007099266 0.0020959857 0.0062058832 -389.3907 0 1692100 -389.3907 -389.3907 -0.00011269411 -0.00014805355 -0.00023598342 4.5954636e-05 -389.3907 0 1692200 -389.3907 -389.3907 -2.1273575e-08 2.4022091e-08 -4.622095e-08 -4.1621866e-08 -389.3907 0 1692300 -389.3907 -389.3907 -4.6089043e-10 -1.3626743e-08 -8.6656946e-09 2.0909766e-08 -389.3907 0 1692317 -389.3907 -389.3907 -2.1407863e-08 -1.735056e-08 -2.5562433e-08 -2.1310594e-08 -389.3907 0 Loop time of 0.775152 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390329362 -389.390703003 -389.390703003 Force two-norm initial, final = 0.144837 4.53281e-11 Force max component initial, final = 0.0965214 3.08232e-11 Final line search alpha, max atom move = 1 3.08232e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67936 | 0.67936 | 0.67936 | 0.0 | 87.64 Neigh | 0.0066931 | 0.0066931 | 0.0066931 | 0.0 | 0.86 Comm | 0.020948 | 0.020948 | 0.020948 | 0.0 | 2.70 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.10 Other | | 0.06721 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692317 -389.34429 -389.34429 88.041311 20.474536 102.04616 141.60323 -389.34429 0 1692400 -389.3453 -389.3453 -0.58607038 -1.3452186 0.14156008 -0.55455265 -389.3453 0 1692500 -389.3453 -389.3453 -0.067024628 -0.79128812 -0.27883586 0.8690501 -389.3453 0 1692600 -389.3453 -389.3453 0.55483965 0.70653404 0.59041992 0.36756498 -389.3453 0 1692700 -389.3453 -389.3453 0.00077800818 0.0010938657 0.00094338137 0.00029677751 -389.3453 0 1692800 -389.3453 -389.3453 6.7413698e-07 8.2724379e-08 -2.2760169e-07 2.1672882e-06 -389.3453 0 1692818 -389.3453 -389.3453 2.0405104e-05 3.2877179e-05 4.0882881e-08 2.8297251e-05 -389.3453 0 Loop time of 0.560821 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344285632 -389.345302479 -389.345302479 Force two-norm initial, final = 0.235272 5.24385e-08 Force max component initial, final = 0.170763 3.96587e-08 Final line search alpha, max atom move = 1 3.96587e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48082 | 0.48082 | 0.48082 | 0.0 | 85.74 Neigh | 0.014703 | 0.014703 | 0.014703 | 0.0 | 2.62 Comm | 0.015719 | 0.015719 | 0.015719 | 0.0 | 2.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.04893 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692818 -389.28352 -389.28352 133.58159 43.535829 125.94469 231.26426 -389.28352 0 1692900 -389.28567 -389.28567 0.59617836 -0.1906934 -0.27656078 2.2557893 -389.28567 0 1693000 -389.28569 -389.28569 1.3060716 1.1773449 1.5222304 1.2186397 -389.28569 0 1693100 -389.28569 -389.28569 0.30417791 0.18958204 0.15689632 0.56605537 -389.28569 0 1693200 -389.28569 -389.28569 -0.21478165 -0.27713098 -0.11395323 -0.25326074 -389.28569 0 1693300 -389.28569 -389.28569 -0.00032922727 -0.0016865806 -0.0010674493 0.0017663481 -389.28569 0 1693400 -389.28569 -389.28569 -1.7022945e-06 3.4779594e-05 -1.8412813e-05 -2.1473665e-05 -389.28569 0 1693500 -389.28569 -389.28569 4.5303167e-07 -3.8186296e-08 1.747391e-07 1.2225422e-06 -389.28569 0 1693600 -389.28569 -389.28569 -1.5307736e-07 -8.1310973e-08 -1.9185783e-07 -1.8606328e-07 -389.28569 0 1693663 -389.28569 -389.28569 -7.5192965e-09 -9.7774861e-09 -6.3042001e-09 -6.4762032e-09 -389.28569 0 Loop time of 0.970961 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283515422 -389.285688056 -389.285688056 Force two-norm initial, final = 0.351683 2.0237e-11 Force max component initial, final = 0.278935 1.17981e-11 Final line search alpha, max atom move = 1 1.17981e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83817 | 0.83817 | 0.83817 | 0.0 | 86.32 Neigh | 0.019136 | 0.019136 | 0.019136 | 0.0 | 1.97 Comm | 0.026761 | 0.026761 | 0.026761 | 0.0 | 2.76 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.08572 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 37 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 : 1693663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693663 -389.21244 -389.21244 190.19103 86.188635 149.43563 334.94883 -389.21244 0 1693700 -389.21616 -389.21616 -13.142073 -19.589124 -45.049963 25.212867 -389.21616 0 1693800 -389.21641 -389.21641 -1.756164 4.4223047 -8.2196913 -1.4711054 -389.21641 0 1693900 -389.21642 -389.21642 0.44619386 1.0888571 -0.41307846 0.66280297 -389.21642 0 1694000 -389.21642 -389.21642 0.20829669 0.33672244 0.25558973 0.032577888 -389.21642 0 1694100 -389.21642 -389.21642 0.39676174 0.071949847 0.16413412 0.95420126 -389.21642 0 1694200 -389.21642 -389.21642 0.12177538 0.24332603 0.24234288 -0.12034275 -389.21642 0 1694300 -389.21642 -389.21642 0.015086071 0.0079078758 -0.000228893 0.037579229 -389.21642 0 1694400 -389.21642 -389.21642 0.0036070072 0.0096052358 0.003626312 -0.0024105261 -389.21642 0 1694500 -389.21642 -389.21642 -0.00014696382 -0.00014914074 -0.00013680119 -0.00015494951 -389.21642 0 1694600 -389.21642 -389.21642 -1.505154e-06 -1.9592489e-06 -1.1799062e-06 -1.3763068e-06 -389.21642 0 1694700 -389.21642 -389.21642 1.3206206e-08 1.3113336e-08 1.5645751e-08 1.0859532e-08 -389.21642 0 1694739 -389.21642 -389.21642 1.9455979e-09 -1.0782688e-09 7.1028363e-09 -1.8777386e-10 -389.21642 0 Loop time of 1.19551 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212440921 -389.216421269 -389.216421269 Force two-norm initial, final = 0.489098 1.83124e-11 Force max component initial, final = 0.404104 8.57135e-12 Final line search alpha, max atom move = 1 8.57135e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 84.51 Neigh | 0.048076 | 0.048076 | 0.048076 | 0.0 | 4.02 Comm | 0.034619 | 0.034619 | 0.034619 | 0.0 | 2.90 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.09 Other | | 0.1011 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1694739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694739 -389.13848 -389.13848 251.96683 144.46737 169.0206 442.41252 -389.13848 0 1694800 -389.1446 -389.1446 -1.4616083 -0.867151 4.1578222 -7.6754961 -389.1446 0 1694900 -389.14488 -389.14488 7.0751709 10.392865 3.2549973 7.5776504 -389.14488 0 1695000 -389.14489 -389.14489 -0.38288011 -0.6336783 0.46592257 -0.98088461 -389.14489 0 1695100 -389.14489 -389.14489 -0.058045016 -0.028806982 -0.065791994 -0.079536071 -389.14489 0 1695200 -389.14489 -389.14489 -0.0016302817 -0.00075361297 -0.0013416946 -0.0027955375 -389.14489 0 1695300 -389.14489 -389.14489 -0.00013478109 -0.0023157655 0.0017267396 0.00018468268 -389.14489 0 1695400 -389.14489 -389.14489 -5.1638249e-06 -4.9653537e-06 -5.1280782e-06 -5.3980427e-06 -389.14489 0 1695500 -389.14489 -389.14489 -8.6946525e-09 -9.0745791e-09 -3.6862747e-08 1.9853369e-08 -389.14489 0 1695600 -389.14489 -389.14489 -1.6802966e-09 -3.079282e-09 3.7086396e-10 -2.3324717e-09 -389.14489 0 1695601 -389.14489 -389.14489 1.1981368e-09 1.8805424e-09 -7.7254167e-11 1.7911223e-09 -389.14489 0 Loop time of 0.953075 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13847564 -389.144890594 -389.144890594 Force two-norm initial, final = 0.635032 5.05654e-12 Force max component initial, final = 0.533979 2.2715e-12 Final line search alpha, max atom move = 1 2.2715e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.794 | 0.794 | 0.794 | 0.0 | 83.31 Neigh | 0.051545 | 0.051545 | 0.051545 | 0.0 | 5.41 Comm | 0.027805 | 0.027805 | 0.027805 | 0.0 | 2.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.09 Other | | 0.07864 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1695601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695601 -389.0713 -389.0713 311.05485 212.51836 180.54475 540.10142 -389.0713 0 1695700 -389.08035 -389.08035 2.7248297 2.5154093 6.740842 -1.0817622 -389.08035 0 1695800 -389.08039 -389.08039 3.9767413 3.2663298 3.2869024 5.3769917 -389.08039 0 1695900 -389.08039 -389.08039 2.8100363 1.9162032 4.7702566 1.7436489 -389.08039 0 1696000 -389.0804 -389.0804 -1.1127671 -0.8459802 -1.4666919 -1.0256291 -389.0804 0 1696100 -389.0804 -389.0804 -0.70243867 -0.92934975 -0.3452933 -0.83267297 -389.0804 0 1696200 -389.0804 -389.0804 -0.3534417 -0.39306581 -0.42625769 -0.2410016 -389.0804 0 1696300 -389.0804 -389.0804 -0.16875238 -0.15532938 -0.14156152 -0.20936624 -389.0804 0 1696400 -389.0804 -389.0804 -0.018800497 -0.025933672 -0.012638605 -0.017829213 -389.0804 0 1696500 -389.0804 -389.0804 -0.00058139774 -0.00085992563 -0.00028739358 -0.00059687403 -389.0804 0 1696600 -389.0804 -389.0804 -3.302542e-05 2.0706011e-05 -9.4981063e-05 -2.4801209e-05 -389.0804 0 1696676 -389.0804 -389.0804 -1.592211e-07 6.302766e-06 5.2743272e-06 -1.2054757e-05 -389.0804 0 Loop time of 1.17211 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071299777 -389.080395997 -389.080395997 Force two-norm initial, final = 0.771929 2.65446e-08 Force max component initial, final = 0.652272 1.45585e-08 Final line search alpha, max atom move = 1 1.45585e-08 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99357 | 0.99357 | 0.99357 | 0.0 | 84.77 Neigh | 0.044031 | 0.044031 | 0.044031 | 0.0 | 3.76 Comm | 0.033199 | 0.033199 | 0.033199 | 0.0 | 2.83 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.09 Other | | 0.09998 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 83 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 : 1696676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696676 -389.02073 -389.02073 357.10345 280.36698 180.05612 610.88724 -389.02073 0 1696700 -389.03003 -389.03003 -116.58227 -16.876693 -148.20124 -184.66886 -389.03003 0 1696800 -389.03175 -389.03175 11.757214 11.752323 11.67393 11.845387 -389.03175 0 1696900 -389.03182 -389.03182 -0.47207131 -0.29767018 -0.98784207 -0.13070168 -389.03182 0 1697000 -389.03182 -389.03182 -0.79787488 -0.67755574 -0.26903058 -1.4470383 -389.03182 0 1697100 -389.03182 -389.03182 0.021658621 0.047757909 0.033672106 -0.016454151 -389.03182 0 1697200 -389.03182 -389.03182 0.0035597658 0.0085706533 0.0032718964 -0.0011632524 -389.03182 0 1697300 -389.03182 -389.03182 0.0035209615 0.0032687964 0.0033345952 0.003959493 -389.03182 0 1697400 -389.03182 -389.03182 1.5349721e-05 -3.6812148e-06 3.3656587e-05 1.6073792e-05 -389.03182 0 1697500 -389.03182 -389.03182 6.8700476e-08 7.7249744e-08 1.1269801e-08 1.1758188e-07 -389.03182 0 1697600 -389.03182 -389.03182 -1.2169827e-08 -9.6460978e-09 -3.3512362e-08 6.6489794e-09 -389.03182 0 1697633 -389.03182 -389.03182 6.425866e-09 1.0212324e-08 5.1746176e-09 3.8906562e-09 -389.03182 0 Loop time of 1.1299 on 1 procs for 957 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020728418 -389.03182413 -389.03182413 Force two-norm initial, final = 0.876554 1.81475e-11 Force max component initial, final = 0.738326 1.23541e-11 Final line search alpha, max atom move = 1 1.23541e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92944 | 0.92944 | 0.92944 | 0.0 | 82.26 Neigh | 0.069749 | 0.069749 | 0.069749 | 0.0 | 6.17 Comm | 0.033701 | 0.033701 | 0.033701 | 0.0 | 2.98 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.09 Other | | 0.09574 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 139 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 : 1697633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697633 -388.99305 -388.99305 378.64095 333.11705 165.66442 637.14138 -388.99305 0 1697700 -389.0038 -389.0038 119.49122 87.435516 171.15692 99.881227 -389.0038 0 1697800 -389.00427 -389.00427 0.63379894 -1.0120564 0.91129241 2.0021608 -389.00427 0 1697900 -389.00428 -389.00428 -0.22628413 -0.22611493 -0.29471054 -0.15802693 -389.00428 0 1698000 -389.00429 -389.00429 -0.12709524 -0.024401128 -0.023435744 -0.33344886 -389.00429 0 1698100 -389.00429 -389.00429 -0.11744447 -0.093282179 -0.11996583 -0.13908539 -389.00429 0 1698200 -389.00429 -389.00429 -0.12737564 -0.20619389 -0.12392233 -0.052010693 -389.00429 0 1698300 -389.00429 -389.00429 -0.052332538 -0.023547061 -0.071307001 -0.062143552 -389.00429 0 1698400 -389.00429 -389.00429 0.00017897489 -0.00065200261 -0.00079742606 0.0019863533 -389.00429 0 1698500 -389.00429 -389.00429 -0.00011147466 -0.00019850422 0.00013359049 -0.00026951027 -389.00429 0 1698600 -389.00429 -389.00429 1.6142043e-06 2.7869689e-06 1.7674893e-06 2.8815478e-07 -389.00429 0 1698700 -389.00429 -389.00429 4.43094e-08 1.4437023e-07 1.614582e-07 -1.7290023e-07 -389.00429 0 1698800 -389.00429 -389.00429 5.8271432e-09 -1.1894567e-08 1.2095071e-08 1.7280926e-08 -389.00429 0 1698900 -389.00429 -389.00429 1.3079307e-10 1.2416584e-09 -2.9561692e-09 2.1068899e-09 -389.00429 0 1698944 -389.00429 -389.00429 -1.3417557e-10 -1.6571088e-10 -2.7935396e-11 -2.0888044e-10 -389.00429 0 Loop time of 1.45456 on 1 procs for 1311 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993050204 -389.0042863 -389.0042863 Force two-norm initial, final = 0.923255 7.08512e-13 Force max component initial, final = 0.770754 2.52689e-13 Final line search alpha, max atom move = 1 2.52689e-13 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 84.78 Neigh | 0.053303 | 0.053303 | 0.053303 | 0.0 | 3.66 Comm | 0.04129 | 0.04129 | 0.04129 | 0.0 | 2.84 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.02 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.09 Other | | 0.1251 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1698944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698944 -388.98771 -388.98771 368.52647 356.14564 139.54841 609.88537 -388.98771 0 1699000 -388.99653 -388.99653 -77.995492 -118.86062 17.375203 -132.50106 -388.99653 0 1699100 -388.99695 -388.99695 -0.96511959 3.0682968 -1.7943516 -4.1693039 -388.99695 0 1699200 -388.99696 -388.99696 -0.12204702 -0.32293936 -0.16330415 0.12010245 -388.99696 0 1699300 -388.99696 -388.99696 0.017414059 0.24476434 -1.4700693 1.2775471 -388.99696 0 1699400 -388.99696 -388.99696 0.052064552 0.056242392 0.052561841 0.047389424 -388.99696 0 1699500 -388.99696 -388.99696 5.7739287e-05 -0.00066346266 0.00080201143 3.4669097e-05 -388.99696 0 1699600 -388.99696 -388.99696 0.00066943135 0.00057442355 0.00070118065 0.00073268985 -388.99696 0 1699700 -388.99696 -388.99696 4.203792e-06 2.7031233e-06 2.9106469e-06 6.9976057e-06 -388.99696 0 1699800 -388.99696 -388.99696 -1.8057671e-08 -2.3135647e-08 -5.195631e-09 -2.5841735e-08 -388.99696 0 1699873 -388.99696 -388.99696 -4.0301424e-09 -6.1240413e-10 -8.828071e-09 -2.6499521e-09 -388.99696 0 Loop time of 1.05162 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987708043 -388.99695702 -388.99695702 Force two-norm initial, final = 0.896162 1.16943e-11 Force max component initial, final = 0.738475 1.07004e-11 Final line search alpha, max atom move = 1 1.07004e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87776 | 0.87776 | 0.87776 | 0.0 | 83.47 Neigh | 0.052829 | 0.052829 | 0.052829 | 0.0 | 5.02 Comm | 0.030449 | 0.030449 | 0.030449 | 0.0 | 2.90 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.09 Other | | 0.08939 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1699873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699873 -388.99804 -388.99804 329.36705 344.24315 107.36324 536.49477 -388.99804 0 1699900 -389.00333 -389.00333 -50.761164 -52.998988 -56.673409 -42.611095 -389.00333 0 1700000 -389.0043 -389.0043 8.518082 8.548931 8.9629557 8.0423591 -389.0043 0 1700100 -389.00432 -389.00432 -0.017821114 -0.051447178 0.010958763 -0.012974928 -389.00432 0 1700200 -389.00432 -389.00432 0.026912312 0.074877474 -0.030412001 0.036271461 -389.00432 0 1700300 -389.00432 -389.00432 3.7006511e-05 0.00031910911 -0.00015287289 -5.5216688e-05 -389.00432 0 1700400 -389.00432 -389.00432 2.7837691e-07 4.6993233e-07 2.6141984e-07 1.0377857e-07 -389.00432 0 1700465 -389.00432 -389.00432 3.5591378e-10 -6.0987144e-10 4.4141101e-09 -2.7364973e-09 -389.00432 0 Loop time of 0.680047 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 = -388.998043959 -389.004323767 -389.004323767 Force two-norm initial, final = 0.80154 1.80099e-11 Force max component initial, final = 0.650164 5.35415e-12 Final line search alpha, max atom move = 1 5.35415e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56176 | 0.56176 | 0.56176 | 0.0 | 82.61 Neigh | 0.039322 | 0.039322 | 0.039322 | 0.0 | 5.78 Comm | 0.020217 | 0.020217 | 0.020217 | 0.0 | 2.97 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.058 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1700465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700465 -389.01576 -389.01576 270.96622 303.28373 74.939538 434.6754 -389.01576 0 1700500 -389.01883 -389.01883 -20.116402 -39.084915 -4.4347608 -16.82953 -389.01883 0 1700600 -389.01927 -389.01927 -2.7586797 2.07026 -16.212604 5.866305 -389.01927 0 1700700 -389.01938 -389.01938 1.2158289 1.5598731 2.2510893 -0.16347554 -389.01938 0 1700800 -389.01938 -389.01938 1.9420727 0.60787821 3.594272 1.624068 -389.01938 0 1700900 -389.01938 -389.01938 -0.011287487 -0.0086782308 -0.0065070847 -0.018677146 -389.01938 0 1701000 -389.01938 -389.01938 -0.0022819017 -0.0045292297 -0.001089288 -0.0012271874 -389.01938 0 1701100 -389.01938 -389.01938 2.8464794e-05 4.2628155e-05 -7.7551307e-06 5.0521359e-05 -389.01938 0 1701200 -389.01938 -389.01938 -3.0067148e-07 -3.7979232e-07 -3.0123267e-07 -2.2098945e-07 -389.01938 0 1701300 -389.01938 -389.01938 2.9209683e-08 5.0303643e-08 3.1476784e-08 5.8486215e-09 -389.01938 0 1701365 -389.01938 -389.01938 3.3286303e-09 8.5604481e-09 -4.0913867e-09 5.5168295e-09 -389.01938 0 Loop time of 1.02898 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015756981 -389.019377316 -389.019377316 Force two-norm initial, final = 0.661901 1.34564e-11 Force max component initial, final = 0.527135 1.03844e-11 Final line search alpha, max atom move = 1 1.03844e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83697 | 0.83697 | 0.83697 | 0.0 | 81.34 Neigh | 0.07579 | 0.07579 | 0.07579 | 0.0 | 7.37 Comm | 0.030715 | 0.030715 | 0.030715 | 0.0 | 2.98 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.08438 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 150 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 : 1701365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701365 -389.03409 -389.03409 201.57038 241.08177 44.975827 318.65354 -389.03409 0 1701400 -389.03572 -389.03572 -27.295419 13.93171 -47.680173 -48.137793 -389.03572 0 1701500 -389.03585 -389.03585 -0.72895821 -0.85353572 -0.67186233 -0.66147658 -389.03585 0 1701600 -389.03585 -389.03585 0.24589439 0.42122616 -0.14312812 0.45958513 -389.03585 0 1701700 -389.03585 -389.03585 -2.4592521e-05 -0.021377025 0.030907977 -0.0096047297 -389.03585 0 1701800 -389.03585 -389.03585 1.1356539e-05 0.00038374467 -0.00012913804 -0.00022053702 -389.03585 0 1701900 -389.03585 -389.03585 1.1741772e-08 -5.9411729e-08 -6.5859878e-08 1.6049692e-07 -389.03585 0 1701902 -389.03585 -389.03585 1.1603943e-08 2.5973547e-08 -1.109547e-07 1.1979298e-07 -389.03585 0 Loop time of 0.62378 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03409383 -389.035850455 -389.035850455 Force two-norm initial, final = 0.496297 2.51417e-10 Force max component initial, final = 0.386632 1.45351e-10 Final line search alpha, max atom move = 1 1.45351e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52183 | 0.52183 | 0.52183 | 0.0 | 83.66 Neigh | 0.02976 | 0.02976 | 0.02976 | 0.0 | 4.77 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.89 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05344 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1701902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701902 -389.04838 -389.04838 128.664 166.99489 18.41716 200.57995 -389.04838 0 1702000 -389.04903 -389.04903 -1.5447 6.0116222 -6.480873 -4.1648492 -389.04903 0 1702100 -389.04904 -389.04904 -0.12149997 -0.10134517 -0.17925219 -0.083902532 -389.04904 0 1702200 -389.04904 -389.04904 3.100147e-05 0.01071438 -0.0038954246 -0.0067259513 -389.04904 0 1702300 -389.04904 -389.04904 4.9915991e-06 -0.00010187088 0.00011147084 5.3748359e-06 -389.04904 0 1702400 -389.04904 -389.04904 1.2606094e-06 1.56671e-06 1.9699615e-07 2.018122e-06 -389.04904 0 1702500 -389.04904 -389.04904 1.2497807e-08 1.3891082e-08 4.342316e-09 1.9260021e-08 -389.04904 0 1702520 -389.04904 -389.04904 -2.1981366e-09 -7.1202977e-10 -1.6443655e-09 -4.2380144e-09 -389.04904 0 Loop time of 0.659585 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 = -389.04837914 -389.049036682 -389.049036682 Force two-norm initial, final = 0.322525 8.58018e-12 Force max component initial, final = 0.243454 5.14398e-12 Final line search alpha, max atom move = 1 5.14398e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56897 | 0.56897 | 0.56897 | 0.0 | 86.26 Neigh | 0.014063 | 0.014063 | 0.014063 | 0.0 | 2.13 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 2.80 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.05727 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702520 -389.05579 -389.05579 58.421724 90.275455 -4.727482 89.717199 -389.05579 0 1702600 -389.05592 -389.05592 -3.1095894 -8.2072163 1.6252222 -2.7467739 -389.05592 0 1702700 -389.05592 -389.05592 -0.33037533 -0.26431069 -0.39202797 -0.33478732 -389.05592 0 1702800 -389.05592 -389.05592 -0.0033320088 -0.0054442345 -0.002832477 -0.0017193148 -389.05592 0 1702889 -389.05592 -389.05592 7.733105e-05 -9.1706584e-05 9.4804214e-05 0.00022889552 -389.05592 0 Loop time of 0.426024 on 1 procs for 369 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 = -389.055789971 -389.055920441 -389.055920441 Force two-norm initial, final = 0.156629 1.99079e-06 Force max component initial, final = 0.109595 4.64555e-07 Final line search alpha, max atom move = 1 4.64555e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36153 | 0.36153 | 0.36153 | 0.0 | 84.86 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 3.22 Comm | 0.012184 | 0.012184 | 0.012184 | 0.0 | 2.86 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.09 Other | | 0.03813 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1702889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702889 -389.05505 -389.05505 -8.9922033 13.507669 -25.94019 -14.544089 -389.05505 0 1702900 -389.05505 -389.05505 -11.204708 -12.081613 -12.307355 -9.2251572 -389.05505 0 1703000 -389.05505 -389.05505 0.13705344 0.2524509 0.14075009 0.017959342 -389.05505 0 1703100 -389.05505 -389.05505 0.0085339339 0.051943472 -0.035596055 0.0092543848 -389.05505 0 1703200 -389.05505 -389.05505 -0.023613943 -0.020137539 -0.058589458 0.0078851691 -389.05505 0 1703300 -389.05505 -389.05505 0.00039186325 0.00274104 -0.0025607228 0.00099527254 -389.05505 0 1703400 -389.05505 -389.05505 -2.8342725e-07 1.5150602e-06 -7.5269224e-07 -1.6126497e-06 -389.05505 0 1703436 -389.05505 -389.05505 -1.7742144e-08 -4.240233e-08 4.8363501e-08 -5.9187602e-08 -389.05505 0 Loop time of 0.563229 on 1 procs for 547 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 = -389.055048511 -389.05505265 -389.05505265 Force two-norm initial, final = 0.0398663 1.22956e-10 Force max component initial, final = 0.0314945 7.18607e-11 Final line search alpha, max atom move = 1 7.18607e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49598 | 0.49598 | 0.49598 | 0.0 | 88.06 Neigh | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.14 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 2.73 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.11 Other | | 0.05034 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 1703436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703436 -389.04622 -389.04622 -75.525244 -63.082052 -46.963296 -116.53038 -389.04622 0 1703500 -389.04643 -389.04643 3.0555956 1.8825083 0.54047892 6.7437995 -389.04643 0 1703600 -389.04644 -389.04644 0.88239871 -0.22394935 1.7629595 1.108186 -389.04644 0 1703700 -389.04644 -389.04644 0.16093611 0.28036163 -0.10861187 0.31105858 -389.04644 0 1703800 -389.04644 -389.04644 -0.0042566368 -0.020556329 0.026077189 -0.01829077 -389.04644 0 1703900 -389.04644 -389.04644 -8.8293815e-05 0.00085379887 -0.00025175515 -0.00086692516 -389.04644 0 1704000 -389.04644 -389.04644 -1.1484591e-05 2.1023052e-05 7.3042344e-05 -0.00012851917 -389.04644 0 1704100 -389.04644 -389.04644 -2.0170543e-07 -2.0043511e-07 -2.0381425e-07 -2.0086692e-07 -389.04644 0 1704200 -389.04644 -389.04644 -3.0319603e-10 -2.0949476e-09 -1.2410634e-10 1.3094659e-09 -389.04644 0 1704227 -389.04644 -389.04644 4.3206828e-10 3.6394513e-10 -6.7724985e-09 7.7047583e-09 -389.04644 0 Loop time of 0.846721 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 = -389.046217728 -389.04643853 -389.04643853 Force two-norm initial, final = 0.173745 1.34635e-11 Force max component initial, final = 0.14148 9.35425e-12 Final line search alpha, max atom move = 1 9.35425e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72319 | 0.72319 | 0.72319 | 0.0 | 85.41 Neigh | 0.024372 | 0.024372 | 0.024372 | 0.0 | 2.88 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 2.84 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.09 Other | | 0.07418 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 1704227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704227 -389.03073 -389.03073 -143.16061 -139.34302 -69.516205 -220.62262 -389.03073 0 1704300 -389.03156 -389.03156 -0.90210612 -0.71749687 -1.4640673 -0.52475419 -389.03156 0 1704400 -389.03157 -389.03157 0.016403934 0.035889416 0.17888255 -0.16556016 -389.03157 0 1704500 -389.03157 -389.03157 -0.0098850026 -0.2069405 0.27122427 -0.093938784 -389.03157 0 1704600 -389.03157 -389.03157 0.0010198733 -0.0015512767 0.00098263658 0.0036282599 -389.03157 0 1704700 -389.03157 -389.03157 7.300946e-06 5.7367956e-05 -1.881426e-05 -1.6650858e-05 -389.03157 0 1704781 -389.03157 -389.03157 -1.641999e-08 -6.2718621e-07 -4.2969901e-07 1.0076252e-06 -389.03157 0 Loop time of 0.599703 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030729694 -389.031570102 -389.031570102 Force two-norm initial, final = 0.333548 1.7406e-09 Force max component initial, final = 0.267825 1.22318e-09 Final line search alpha, max atom move = 1 1.22318e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51387 | 0.51387 | 0.51387 | 0.0 | 85.69 Neigh | 0.015035 | 0.015035 | 0.015035 | 0.0 | 2.51 Comm | 0.01689 | 0.01689 | 0.01689 | 0.0 | 2.82 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.05324 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 1704781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704781 -389.01157 -389.01157 -212.28508 -213.28412 -94.495375 -329.07575 -389.01157 0 1704800 -389.01326 -389.01326 10.859707 -71.154811 68.5549 35.179031 -389.01326 0 1704900 -389.01361 -389.01361 -0.44609885 -1.1912356 -0.21947107 0.072410075 -389.01361 0 1705000 -389.01362 -389.01362 -0.57806459 -0.53481719 -0.81299764 -0.38637895 -389.01362 0 1705100 -389.01362 -389.01362 -0.27345171 -0.13982266 -0.50693676 -0.17359571 -389.01362 0 1705200 -389.01362 -389.01362 0.0037829022 0.031257996 -0.004031758 -0.015877531 -389.01362 0 1705300 -389.01362 -389.01362 -0.0019716423 -0.0018925723 -0.0019096963 -0.0021126582 -389.01362 0 1705400 -389.01362 -389.01362 0.00027259585 0.00037192706 4.1719303e-05 0.00040414119 -389.01362 0 1705500 -389.01362 -389.01362 6.5197764e-08 1.9992385e-07 1.2968565e-07 -1.340162e-07 -389.01362 0 1705582 -389.01362 -389.01362 1.6739333e-10 8.7062694e-09 -2.2952099e-08 1.474801e-08 -389.01362 0 Loop time of 0.890136 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011574281 -389.013615925 -389.013615925 Force two-norm initial, final = 0.498222 3.89785e-11 Force max component initial, final = 0.399383 2.78426e-11 Final line search alpha, max atom move = 1 2.78426e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75596 | 0.75596 | 0.75596 | 0.0 | 84.93 Neigh | 0.028031 | 0.028031 | 0.028031 | 0.0 | 3.15 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 2.90 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.0793 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 1705582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705582 -388.99367 -388.99367 -281.83801 -280.18589 -122.05622 -443.27191 -388.99367 0 1705600 -388.99681 -388.99681 21.939555 41.728397 33.171894 -9.0816276 -388.99681 0 1705700 -388.99779 -388.99779 -1.995941 -1.8953792 -1.2353917 -2.8570521 -388.99779 0 1705800 -388.9978 -388.9978 -0.2255808 -1.1628252 -0.46194256 0.94802534 -388.9978 0 1705900 -388.9978 -388.9978 -0.059363953 -0.4866186 -0.17587625 0.48440299 -388.9978 0 1706000 -388.9978 -388.9978 0.0016321845 0.0034401274 0.012515021 -0.011058595 -388.9978 0 1706100 -388.9978 -388.9978 1.8171613e-05 -1.7248777e-05 -4.6229647e-06 7.6386581e-05 -388.9978 0 1706200 -388.9978 -388.9978 8.8656474e-07 8.7153609e-07 1.5979765e-06 1.901816e-07 -388.9978 0 1706300 -388.9978 -388.9978 -5.5836021e-08 -2.318953e-07 -1.2624986e-07 1.9063711e-07 -388.9978 0 1706400 -388.9978 -388.9978 1.0898394e-08 2.2532338e-08 9.7719636e-09 3.9088063e-10 -388.9978 0 1706463 -388.9978 -388.9978 -1.4209738e-09 6.7668252e-10 -3.4423164e-09 -1.4972875e-09 -388.9978 0 Loop time of 0.982395 on 1 procs for 881 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993666777 -388.997799333 -388.997799333 Force two-norm initial, final = 0.665302 4.85697e-12 Force max component initial, final = 0.537763 4.17318e-12 Final line search alpha, max atom move = 1 4.17318e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82812 | 0.82812 | 0.82812 | 0.0 | 84.30 Neigh | 0.039799 | 0.039799 | 0.039799 | 0.0 | 4.05 Comm | 0.028386 | 0.028386 | 0.028386 | 0.0 | 2.89 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.08489 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19440 ave 19440 max 19440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19440 Ave neighs/atom = 167.586 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 : 1706463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706463 -388.98437 -388.98437 -350.17203 -335.32045 -152.27575 -562.9199 -388.98437 0 1706500 -388.99114 -388.99114 -40.50816 -41.270511 -60.790796 -19.463173 -388.99114 0 1706600 -388.99174 -388.99174 3.7024223 0.69396401 -2.9243253 13.337628 -388.99174 0 1706700 -388.99181 -388.99181 -1.7340259 -3.9377318 -1.9335479 0.66920192 -388.99181 0 1706800 -388.99181 -388.99181 -0.74683401 -1.2379685 -0.55509105 -0.4474425 -388.99181 0 1706900 -388.99181 -388.99181 0.00010141513 -0.0015408848 0.0081826617 -0.0063375315 -388.99181 0 1707000 -388.99181 -388.99181 0.00021567922 -0.00023481395 0.00045210241 0.0004297492 -388.99181 0 1707100 -388.99181 -388.99181 8.3854315e-06 5.3025809e-06 -1.3136095e-05 3.2989809e-05 -388.99181 0 1707200 -388.99181 -388.99181 -1.2139204e-07 6.9420625e-07 -9.5104747e-07 -1.0733489e-07 -388.99181 0 1707275 -388.99181 -388.99181 7.4860424e-09 4.3981185e-09 7.2811087e-09 1.07789e-08 -388.99181 0 Loop time of 0.912593 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984369002 -388.991810853 -388.991810853 Force two-norm initial, final = 0.831873 2.59366e-11 Force max component initial, final = 0.682511 1.30688e-11 Final line search alpha, max atom move = 1 1.30688e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75373 | 0.75373 | 0.75373 | 0.0 | 82.59 Neigh | 0.053946 | 0.053946 | 0.053946 | 0.0 | 5.91 Comm | 0.026954 | 0.026954 | 0.026954 | 0.0 | 2.95 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.07689 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1707275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707275 -388.99352 -388.99352 -409.70555 -368.79582 -182.26246 -678.05836 -388.99352 0 1707300 -389.00227 -389.00227 144.9852 249.02645 54.975855 130.95329 -389.00227 0 1707400 -389.00512 -389.00512 -54.728763 -11.725014 -74.600001 -77.861274 -389.00512 0 1707500 -389.0052 -389.0052 -0.87811986 -4.1292704 5.5982321 -4.1033213 -389.0052 0 1707600 -389.0052 -389.0052 -0.23935071 -2.0355876 0.28758212 1.0299533 -389.0052 0 1707700 -389.0052 -389.0052 0.12823999 0.15848026 0.12674483 0.099494897 -389.0052 0 1707800 -389.0052 -389.0052 0.0003645211 -0.0011099805 0.0017014274 0.00050211645 -389.0052 0 1707900 -389.0052 -389.0052 -0.00045151023 -0.00029562004 -0.00051461196 -0.0005442987 -389.0052 0 1707904 -389.0052 -389.0052 1.0558474e-05 0.00012873881 -0.0001166224 1.9559004e-05 -389.0052 0 Loop time of 0.739532 on 1 procs for 629 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 = -388.993523467 -389.005201932 -389.005201932 Force two-norm initial, final = 0.98198 2.31007e-07 Force max component initial, final = 0.821427 1.55805e-07 Final line search alpha, max atom move = 1 1.55805e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59935 | 0.59935 | 0.59935 | 0.0 | 81.04 Neigh | 0.055068 | 0.055068 | 0.055068 | 0.0 | 7.45 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 3.02 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.06196 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1707904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707904 -389.03102 -389.03102 -448.48858 -369.7544 -206.55973 -769.1516 -389.03102 0 1708000 -389.0459 -389.0459 -66.137501 -18.997091 -142.34903 -37.066385 -389.0459 0 1708100 -389.04611 -389.04611 -2.1637487 0.41623694 -3.958407 -2.9490761 -389.04611 0 1708200 -389.04611 -389.04611 -1.1817936 -2.1337772 0.013703012 -1.4253066 -389.04611 0 1708300 -389.04612 -389.04612 0.9821038 2.1006816 1.2420534 -0.39642357 -389.04612 0 1708400 -389.04612 -389.04612 0.018532432 -0.014263516 -0.19906044 0.26892125 -389.04612 0 1708500 -389.04612 -389.04612 0.027028022 0.030534377 0.027643268 0.022906421 -389.04612 0 1708600 -389.04612 -389.04612 0.019663259 0.047435715 0.016590237 -0.0050361757 -389.04612 0 1708700 -389.04612 -389.04612 0.00010148893 0.0001412131 8.7930834e-05 7.5322865e-05 -389.04612 0 1708800 -389.04612 -389.04612 7.6318102e-06 8.2943605e-06 7.4761303e-06 7.1249399e-06 -389.04612 0 1708900 -389.04612 -389.04612 8.8444206e-09 1.1455403e-08 2.0867039e-09 1.2991155e-08 -389.04612 0 1708965 -389.04612 -389.04612 -4.4126771e-10 -5.2218084e-09 1.3479711e-09 2.5500342e-09 -389.04612 0 Loop time of 1.18537 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031021987 -389.046115531 -389.046115531 Force two-norm initial, final = 1.08884 7.5125e-12 Force max component initial, final = 0.930788 6.31151e-12 Final line search alpha, max atom move = 1 6.31151e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 84.98 Neigh | 0.038538 | 0.038538 | 0.038538 | 0.0 | 3.25 Comm | 0.033838 | 0.033838 | 0.033838 | 0.0 | 2.85 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.10 Other | | 0.1043 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1708965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708965 -389.10048 -389.10048 -452.8703 -332.94134 -216.80687 -808.86271 -389.10048 0 1709000 -389.11342 -389.11342 -12.642334 68.847733 -177.58771 70.812974 -389.11342 0 1709100 -389.1158 -389.1158 -6.0854527 -5.4895398 -13.572128 0.80530945 -389.1158 0 1709200 -389.1159 -389.1159 1.4828503 3.0900449 2.8639214 -1.5054153 -389.1159 0 1709300 -389.1159 -389.1159 -0.92242921 -1.1941041 -0.68892376 -0.88425974 -389.1159 0 1709400 -389.1159 -389.1159 0.66332421 0.673482 0.51726756 0.79922306 -389.1159 0 1709500 -389.1159 -389.1159 0.025997869 0.030779175 0.056512854 -0.0092984238 -389.1159 0 1709600 -389.1159 -389.1159 0.03677946 0.052648436 0.019147153 0.038542792 -389.1159 0 Loop time of 0.733937 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 = -389.10048377 -389.115904086 -389.115904086 Force two-norm initial, final = 1.11925 8.32971e-05 Force max component initial, final = 0.977675 6.35558e-05 Final line search alpha, max atom move = 1 6.35558e-05 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57646 | 0.57646 | 0.57646 | 0.0 | 78.54 Neigh | 0.074133 | 0.074133 | 0.074133 | 0.0 | 10.10 Comm | 0.023206 | 0.023206 | 0.023206 | 0.0 | 3.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.08 Other | | 0.05941 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 152 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 : 1709600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709600 -389.19447 -389.19447 -420.83745 -269.31432 -208.26795 -784.93009 -389.19447 0 1709700 -389.20661 -389.20661 -5.9212753 -8.6707815 36.356893 -45.449937 -389.20661 0 1709800 -389.20721 -389.20721 0.37375682 0.45586228 0.25797052 0.40743766 -389.20721 0 1709900 -389.20721 -389.20721 -0.12928913 -0.23274074 -0.59366835 0.43854171 -389.20721 0 1710000 -389.20721 -389.20721 0.050118396 -1.1666993 1.0644546 0.25259987 -389.20721 0 1710100 -389.20721 -389.20721 0.00066415905 0.012143239 -0.013164161 0.0030133992 -389.20721 0 1710200 -389.20721 -389.20721 7.5391048e-06 7.0511658e-06 1.291013e-05 2.6560186e-06 -389.20721 0 1710300 -389.20721 -389.20721 2.2762368e-06 -2.9079221e-06 5.4154733e-06 4.3211593e-06 -389.20721 0 1710400 -389.20721 -389.20721 2.2886395e-09 1.009929e-09 2.2837066e-09 3.572283e-09 -389.20721 0 1710434 -389.20721 -389.20721 8.4666265e-09 4.0632287e-08 6.8122315e-09 -2.204464e-08 -389.20721 0 Loop time of 0.878349 on 1 procs for 834 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.194470147 -389.207208243 -389.207208243 Force two-norm initial, final = 1.06387 5.68938e-11 Force max component initial, final = 0.94767 4.90001e-11 Final line search alpha, max atom move = 1 4.90001e-11 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73413 | 0.73413 | 0.73413 | 0.0 | 83.58 Neigh | 0.044692 | 0.044692 | 0.044692 | 0.0 | 5.09 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 2.90 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.07306 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1710434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710434 -389.29875 -389.29875 -365.49322 -201.61969 -184.17502 -710.68495 -389.29875 0 1710500 -389.3075 -389.3075 6.0533783 3.0085507 8.6007275 6.5508567 -389.3075 0 1710600 -389.30778 -389.30778 1.3818562 1.8155205 0.80338952 1.5266586 -389.30778 0 1710700 -389.30779 -389.30779 1.2688703 1.4191097 0.9878825 1.3996188 -389.30779 0 1710800 -389.30779 -389.30779 -0.19273755 0.070602328 -0.18973511 -0.45907987 -389.30779 0 1710900 -389.30779 -389.30779 -0.43504778 -0.46582344 -0.52458389 -0.31473602 -389.30779 0 1711000 -389.30779 -389.30779 0.19371842 0.25700344 0.22294545 0.10120636 -389.30779 0 1711100 -389.30779 -389.30779 -0.10356069 -0.19375381 -0.1213297 0.0044014559 -389.30779 0 1711200 -389.30779 -389.30779 -0.046093975 0.0097274009 -0.071807473 -0.076201854 -389.30779 0 1711300 -389.30779 -389.30779 -7.4123875e-05 -7.9558727e-05 -8.6966179e-05 -5.584672e-05 -389.30779 0 1711314 -389.30779 -389.30779 0.00092866947 0.0010906954 0.0009121018 0.0007832112 -389.30779 0 Loop time of 0.995117 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298746927 -389.307790601 -389.307790601 Force two-norm initial, final = 0.94701 1.96072e-06 Force max component initial, final = 0.857226 1.31433e-06 Final line search alpha, max atom move = 1 1.31433e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83064 | 0.83064 | 0.83064 | 0.0 | 83.47 Neigh | 0.047193 | 0.047193 | 0.047193 | 0.0 | 4.74 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 2.94 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.10 Other | | 0.0868 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 87 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 : 1711314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711314 -389.39958 -389.39958 -302.56378 -148.3982 -151.03634 -608.25681 -389.39958 0 1711400 -389.40524 -389.40524 -3.2448518 -2.1620231 -4.7231815 -2.8493509 -389.40524 0 1711500 -389.40535 -389.40535 2.7066012 5.358879 2.2690936 0.49183104 -389.40535 0 1711600 -389.40535 -389.40535 0.066107962 -0.099552877 0.21652998 0.081346787 -389.40535 0 1711700 -389.40535 -389.40535 -0.0044106754 -0.057371428 -0.016098221 0.060237623 -389.40535 0 1711800 -389.40535 -389.40535 -0.00010721635 -0.00059660014 0.00065912923 -0.00038417814 -389.40535 0 1711900 -389.40535 -389.40535 -8.2330556e-07 -1.0638056e-06 -3.839931e-07 -1.022118e-06 -389.40535 0 1712000 -389.40535 -389.40535 3.6079124e-10 -1.9610558e-08 -1.1534268e-08 3.2227199e-08 -389.40535 0 1712012 -389.40535 -389.40535 -1.0210763e-08 8.1927266e-09 1.0067066e-10 -3.8925687e-08 -389.40535 0 Loop time of 0.781078 on 1 procs for 698 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 = -389.399581179 -389.405348504 -389.405348504 Force two-norm initial, final = 0.800465 6.03026e-11 Force max component initial, final = 0.733152 4.69289e-11 Final line search alpha, max atom move = 1 4.69289e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63209 | 0.63209 | 0.63209 | 0.0 | 80.93 Neigh | 0.059841 | 0.059841 | 0.059841 | 0.0 | 7.66 Comm | 0.023752 | 0.023752 | 0.023752 | 0.0 | 3.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.06451 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1712012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712012 -389.48684 -389.48684 -242.79128 -118.63538 -114.48766 -495.25081 -389.48684 0 1712100 -389.49016 -389.49016 5.6508095 18.476305 -1.2294987 -0.29437739 -389.49016 0 1712200 -389.49019 -389.49019 0.092261924 0.09853655 0.05126978 0.12697944 -389.49019 0 1712300 -389.49019 -389.49019 -0.33944908 -0.035057526 -0.54212842 -0.44116128 -389.49019 0 1712400 -389.49019 -389.49019 -0.018043628 -0.022771981 -0.00078849382 -0.030570409 -389.49019 0 1712500 -389.49019 -389.49019 7.2825992e-05 -0.00078895136 0.0052207261 -0.0042132968 -389.49019 0 1712600 -389.49019 -389.49019 2.9757767e-05 -4.2957779e-05 5.7144606e-05 7.5086473e-05 -389.49019 0 1712700 -389.49019 -389.49019 -9.807768e-07 -7.4259562e-07 -1.6523971e-06 -5.4733763e-07 -389.49019 0 1712800 -389.49019 -389.49019 6.5311135e-09 3.3656917e-09 -3.0211242e-10 1.6529761e-08 -389.49019 0 1712805 -389.49019 -389.49019 -2.9365302e-10 -6.10338e-10 -8.5896176e-10 5.883407e-10 -389.49019 0 Loop time of 0.85521 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486843861 -389.490189395 -389.490189395 Force two-norm initial, final = 0.647284 3.89682e-12 Force max component initial, final = 0.596629 1.03437e-12 Final line search alpha, max atom move = 1 1.03437e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71018 | 0.71018 | 0.71018 | 0.0 | 83.04 Neigh | 0.045514 | 0.045514 | 0.045514 | 0.0 | 5.32 Comm | 0.025638 | 0.025638 | 0.025638 | 0.0 | 3.00 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.07292 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 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 : 1712805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712805 -389.55425 -389.55425 -186.61045 -106.21019 -77.730782 -375.89039 -389.55425 0 1712900 -389.55594 -389.55594 2.5169899 3.8416379 1.7681326 1.9411991 -389.55594 0 1713000 -389.55594 -389.55594 0.17658306 -0.94182171 0.64972733 0.82184355 -389.55594 0 1713100 -389.55594 -389.55594 -1.1495108 -1.4487483 -1.3401129 -0.65967124 -389.55594 0 1713200 -389.55595 -389.55595 -0.0057729481 0.055877829 -0.11900232 0.045805645 -389.55595 0 1713300 -389.55595 -389.55595 -0.027891578 -0.020714133 -0.031754741 -0.031205861 -389.55595 0 1713400 -389.55595 -389.55595 -0.00019195992 -0.00016614124 -0.00020963074 -0.00020010779 -389.55595 0 1713500 -389.55595 -389.55595 -5.4499073e-06 -1.787629e-05 7.0179449e-06 -5.491377e-06 -389.55595 0 1713600 -389.55595 -389.55595 -9.5821047e-09 -1.5044503e-08 -3.8450582e-08 2.4748771e-08 -389.55595 0 1713670 -389.55595 -389.55595 -2.4050139e-08 -1.7131527e-08 -2.5012903e-08 -3.0005986e-08 -389.55595 0 Loop time of 0.987703 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554246255 -389.5559451 -389.5559451 Force two-norm initial, final = 0.492254 5.22366e-11 Force max component initial, final = 0.452663 3.61396e-11 Final line search alpha, max atom move = 1 3.61396e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8197 | 0.8197 | 0.8197 | 0.0 | 82.99 Neigh | 0.052792 | 0.052792 | 0.052792 | 0.0 | 5.34 Comm | 0.029294 | 0.029294 | 0.029294 | 0.0 | 2.97 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.09 Other | | 0.08481 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 106 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 : 1713670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713670 -389.59855 -389.59855 -126.50743 -88.314292 -42.040882 -249.16711 -389.59855 0 1713700 -389.59913 -389.59913 -7.8596135 -25.311218 3.1515984 -1.4192208 -389.59913 0 1713800 -389.59921 -389.59921 -0.63650765 0.5089413 -1.4985404 -0.9199239 -389.59921 0 1713900 -389.59921 -389.59921 -0.041494373 -0.0070381169 0.17322334 -0.29066834 -389.59921 0 1714000 -389.59921 -389.59921 -0.010124909 -0.011632045 -0.0085963461 -0.010146336 -389.59921 0 1714100 -389.59921 -389.59921 -2.2296505e-05 -2.2428722e-05 -2.2257329e-05 -2.2203465e-05 -389.59921 0 1714200 -389.59921 -389.59921 7.3931058e-09 -1.0231902e-07 8.8283225e-08 3.6215113e-08 -389.59921 0 1714300 -389.59921 -389.59921 -7.359713e-09 -7.7580923e-09 1.4315244e-09 -1.5752571e-08 -389.59921 0 1714312 -389.59921 -389.59921 -7.7963392e-09 -1.0609272e-08 -5.2354681e-09 -7.5442778e-09 -389.59921 0 Loop time of 0.704618 on 1 procs for 642 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 = -389.598545123 -389.599212379 -389.599212379 Force two-norm initial, final = 0.329621 2.12347e-11 Force max component initial, final = 0.299977 1.27702e-11 Final line search alpha, max atom move = 1 1.27702e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59772 | 0.59772 | 0.59772 | 0.0 | 84.83 Neigh | 0.024581 | 0.024581 | 0.024581 | 0.0 | 3.49 Comm | 0.020096 | 0.020096 | 0.020096 | 0.0 | 2.85 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.06133 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 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 : 1714312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714312 -389.61907 -389.61907 -62.992081 -57.484596 -9.2571002 -122.23455 -389.61907 0 1714400 -389.61921 -389.61921 -2.9698658 -2.6082224 -6.6180967 0.31672168 -389.61921 0 1714500 -389.61921 -389.61921 0.010779069 0.1618922 -0.09018618 -0.039368808 -389.61921 0 1714600 -389.61921 -389.61921 0.22279025 0.45669561 -0.00045033576 0.21212548 -389.61921 0 1714700 -389.61921 -389.61921 0.00012572962 0.0059770639 -0.0044236203 -0.0011762548 -389.61921 0 1714743 -389.61921 -389.61921 -0.0011733061 -0.0032345395 0.0014459154 -0.0017312941 -389.61921 0 Loop time of 0.45719 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619068245 -389.619209984 -389.619209984 Force two-norm initial, final = 0.165843 4.84661e-06 Force max component initial, final = 0.147135 3.89319e-06 Final line search alpha, max atom move = 1 3.89319e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39285 | 0.39285 | 0.39285 | 0.0 | 85.93 Neigh | 0.010947 | 0.010947 | 0.010947 | 0.0 | 2.39 Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 2.81 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.03999 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 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 : 1714743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714743 -389.61752 -389.61752 -1.654406 -20.958144 18.553884 -2.558958 -389.61752 0 1714800 -389.61752 -389.61752 -0.03828286 -0.052404864 -0.023075299 -0.039368417 -389.61752 0 1714900 -389.61752 -389.61752 -0.0038799431 -0.0055492539 -0.0048190375 -0.0012715379 -389.61752 0 1714919 -389.61752 -389.61752 0.0030555366 0.0019811816 0.0043726525 0.0028127756 -389.61752 0 Loop time of 0.188791 on 1 procs for 176 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 = -389.617520774 -389.617522267 -389.617522267 Force two-norm initial, final = 0.0340174 7.29706e-06 Force max component initial, final = 0.0252255 5.2628e-06 Final line search alpha, max atom move = 1 5.2628e-06 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16526 | 0.16526 | 0.16526 | 0.0 | 87.54 Neigh | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.65 Comm | 0.0051486 | 0.0051486 | 0.0051486 | 0.0 | 2.73 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.10 Other | | 0.01693 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714919 -389.59753 -389.59753 53.662797 15.977589 39.904053 105.10675 -389.59753 0 1715000 -389.59765 -389.59765 -5.6855538 -3.9106619 -5.415973 -7.7300266 -389.59765 0 1715100 -389.59765 -389.59765 0.15358174 0.26565875 0.051861713 0.14322476 -389.59765 0 1715200 -389.59765 -389.59765 -0.028852516 0.082682318 -0.069346682 -0.099893183 -389.59765 0 1715300 -389.59765 -389.59765 0.017501108 0.013532304 0.017541833 0.021429187 -389.59765 0 1715312 -389.59765 -389.59765 0.0067473969 0.0098966739 0.0050554082 0.0052901087 -389.59765 0 Loop time of 0.446496 on 1 procs for 393 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 = -389.597525711 -389.597648855 -389.597648855 Force two-norm initial, final = 0.140139 1.92287e-05 Force max component initial, final = 0.126507 1.1913e-05 Final line search alpha, max atom move = 1 1.1913e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37609 | 0.37609 | 0.37609 | 0.0 | 84.23 Neigh | 0.018462 | 0.018462 | 0.018462 | 0.0 | 4.13 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 2.88 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.10 Other | | 0.03858 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1715312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715312 -389.56401 -389.56401 100.17618 49.51969 53.770742 197.2381 -389.56401 0 1715400 -389.5644 -389.5644 1.1251259 1.0352681 1.4983913 0.84171826 -389.5644 0 1715500 -389.56441 -389.56441 0.95960431 1.1514863 -0.67507474 2.4024013 -389.56441 0 1715600 -389.56441 -389.56441 1.1170296 1.5064383 0.80212591 1.0425247 -389.56441 0 1715700 -389.56441 -389.56441 1.9082409 0.018913847 2.2184752 3.4873338 -389.56441 0 1715800 -389.56441 -389.56441 -0.013701748 0.030369524 -0.12973438 0.05825961 -389.56441 0 1715900 -389.56441 -389.56441 -0.000444558 -0.00060383222 -0.00036343384 -0.00036640793 -389.56441 0 1716000 -389.56441 -389.56441 -7.1490655e-07 -3.8699011e-06 5.8763854e-06 -4.1512039e-06 -389.56441 0 1716100 -389.56441 -389.56441 2.2342803e-08 2.3929457e-08 2.8866672e-08 1.4232278e-08 -389.56441 0 1716110 -389.56441 -389.56441 -3.5848766e-10 1.7676261e-09 -2.3780776e-09 -4.6501154e-10 -389.56441 0 Loop time of 0.837499 on 1 procs for 798 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 = -389.564012548 -389.56440817 -389.56440817 Force two-norm initial, final = 0.258514 8.55905e-12 Force max component initial, final = 0.237415 2.86302e-12 Final line search alpha, max atom move = 1 2.86302e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72545 | 0.72545 | 0.72545 | 0.0 | 86.62 Neigh | 0.014769 | 0.014769 | 0.014769 | 0.0 | 1.76 Comm | 0.023179 | 0.023179 | 0.023179 | 0.0 | 2.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.10 Other | | 0.07306 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1716110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716110 -389.58609 -389.58609 -56.919086 -22.904446 -34.94673 -112.90608 -389.58609 0 1716200 -389.58624 -389.58624 4.8808564 2.335852 5.4539372 6.8527799 -389.58624 0 1716300 -389.58624 -389.58624 1.1008232 0.51746305 1.3038803 1.4811262 -389.58624 0 1716400 -389.58624 -389.58624 0.16196213 0.13351638 -0.27602722 0.62839725 -389.58624 0 1716500 -389.58624 -389.58624 0.17802485 0.16674488 0.1768287 0.19050097 -389.58624 0 1716600 -389.58624 -389.58624 0.00028110278 0.00048949407 0.00028681676 6.6997503e-05 -389.58624 0 1716700 -389.58624 -389.58624 -1.0958545e-05 -1.3365493e-05 0.00014548072 -0.00016499086 -389.58624 0 1716749 -389.58624 -389.58624 2.3714529e-05 2.492307e-05 2.6073993e-05 2.0146524e-05 -389.58624 0 Loop time of 0.712056 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.58608667 -389.586243241 -389.586243241 Force two-norm initial, final = 0.149188 5.00961e-08 Force max component initial, final = 0.135923 3.13863e-08 Final line search alpha, max atom move = 1 3.13863e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60749 | 0.60749 | 0.60749 | 0.0 | 85.31 Neigh | 0.018131 | 0.018131 | 0.018131 | 0.0 | 2.55 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 2.89 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.065 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1716749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716749 -389.54586 -389.54586 133.84698 72.713909 64.147419 264.67961 -389.54586 0 1716800 -389.54648 -389.54648 -0.83973896 -6.0085896 -1.5983444 5.0877171 -389.54648 0 1716900 -389.54651 -389.54651 0.051463663 -0.33642938 0.26834016 0.2224802 -389.54651 0 1717000 -389.54651 -389.54651 0.014339502 -0.036428579 0.028919496 0.050527589 -389.54651 0 1717100 -389.54651 -389.54651 0.0001919054 -0.00045000354 0.00075412913 0.0002715906 -389.54651 0 1717200 -389.54651 -389.54651 9.7041071e-07 1.0433414e-06 8.7681864e-07 9.910721e-07 -389.54651 0 1717294 -389.54651 -389.54651 -1.1412031e-08 -2.148551e-08 -6.0976896e-09 -6.652895e-09 -389.54651 0 Loop time of 0.621573 on 1 procs for 545 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 = -389.545862109 -389.546513198 -389.546513198 Force two-norm initial, final = 0.345057 2.88748e-11 Force max component initial, final = 0.318612 2.58684e-11 Final line search alpha, max atom move = 1 2.58684e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52517 | 0.52517 | 0.52517 | 0.0 | 84.49 Neigh | 0.021176 | 0.021176 | 0.021176 | 0.0 | 3.41 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 2.97 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05604 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1717294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717294 -389.50281 -389.50281 157.08005 89.918279 63.643388 317.67848 -389.50281 0 1717300 -389.50327 -389.50327 -54.040262 -109.82741 -120.32481 68.03144 -389.50327 0 1717400 -389.5037 -389.5037 -6.5575767 -10.081394 -6.0711507 -3.5201859 -389.5037 0 1717500 -389.50373 -389.50373 -0.13825509 -1.2546656 -0.76323977 1.6031401 -389.50373 0 1717600 -389.50373 -389.50373 0.33530062 0.41512477 0.22625058 0.3645265 -389.50373 0 1717700 -389.50373 -389.50373 -0.089563632 -0.17522163 -0.042718741 -0.050750525 -389.50373 0 1717800 -389.50373 -389.50373 -0.0019593385 -0.020272862 -0.0086144297 0.023009276 -389.50373 0 1717900 -389.50373 -389.50373 -0.012271319 -0.0024041668 -0.019044859 -0.015364932 -389.50373 0 1718000 -389.50373 -389.50373 0.020109887 0.019487701 0.021628064 0.019213896 -389.50373 0 1718100 -389.50373 -389.50373 -3.2466803e-06 -5.8158441e-06 -1.0885097e-05 6.9609002e-06 -389.50373 0 1718200 -389.50373 -389.50373 5.1844954e-09 1.541251e-08 -1.7490029e-09 1.8899793e-09 -389.50373 0 1718283 -389.50373 -389.50373 -4.8163874e-09 -7.4549092e-09 -2.2793879e-10 -6.7663143e-09 -389.50373 0 Loop time of 1.12296 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502814438 -389.503731603 -389.503731603 Force two-norm initial, final = 0.410861 1.34226e-11 Force max component initial, final = 0.382482 8.97754e-12 Final line search alpha, max atom move = 1 8.97754e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94584 | 0.94584 | 0.94584 | 0.0 | 84.23 Neigh | 0.040903 | 0.040903 | 0.040903 | 0.0 | 3.64 Comm | 0.033386 | 0.033386 | 0.033386 | 0.0 | 2.97 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.09 Other | | 0.1016 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1718283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718283 -389.4616 -389.4616 165.74798 94.716699 56.971693 345.55554 -389.4616 0 1718300 -389.46235 -389.46235 -16.884827 -54.16683 6.9307645 -3.4184141 -389.46235 0 1718400 -389.46265 -389.46265 -2.5247957 -4.2496117 0.53867563 -3.8634509 -389.46265 0 1718500 -389.46266 -389.46266 0.46334378 0.47943341 0.43486765 0.47573028 -389.46266 0 1718600 -389.46266 -389.46266 -0.18433628 -0.064612365 -0.1557367 -0.33265977 -389.46266 0 1718700 -389.46266 -389.46266 0.00032885234 9.9390933e-05 -0.00039303151 0.0012801976 -389.46266 0 1718800 -389.46266 -389.46266 0.00010823784 6.2472737e-05 0.00025298584 9.2549379e-06 -389.46266 0 1718900 -389.46266 -389.46266 2.0571504e-07 6.5929221e-07 -1.1710557e-07 7.4958465e-08 -389.46266 0 1719000 -389.46266 -389.46266 3.9046228e-11 7.9501285e-10 1.8305157e-09 -2.5083899e-09 -389.46266 0 1719002 -389.46266 -389.46266 5.2978418e-08 7.5292948e-08 2.3297174e-08 6.0345131e-08 -389.46266 0 Loop time of 0.779264 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 = -389.461601885 -389.462656731 -389.462656731 Force two-norm initial, final = 0.442557 1.20187e-10 Force max component initial, final = 0.416141 9.06929e-11 Final line search alpha, max atom move = 1 9.06929e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65625 | 0.65625 | 0.65625 | 0.0 | 84.21 Neigh | 0.030688 | 0.030688 | 0.030688 | 0.0 | 3.94 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 2.96 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.06827 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1719002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719002 -389.42591 -389.42591 161.06582 86.763069 47.400846 349.03355 -389.42591 0 1719100 -389.42692 -389.42692 3.1274839 4.2982421 3.6764398 1.4077698 -389.42692 0 1719200 -389.42694 -389.42694 0.41895302 0.3657152 0.33333246 0.55781139 -389.42694 0 1719300 -389.42694 -389.42694 -0.026122209 -0.032453402 -0.022314113 -0.023599114 -389.42694 0 1719400 -389.42694 -389.42694 -6.3284456e-06 -3.6969353e-05 -4.0139423e-05 5.8123439e-05 -389.42694 0 1719500 -389.42694 -389.42694 2.1430176e-09 -2.4077746e-08 2.9935638e-08 5.7116105e-10 -389.42694 0 1719600 -389.42694 -389.42694 5.1111914e-09 -4.5310555e-09 9.2975393e-09 1.056709e-08 -389.42694 0 1719602 -389.42694 -389.42694 1.4050641e-08 -1.4455893e-08 1.8108879e-08 3.8498936e-08 -389.42694 0 Loop time of 0.634286 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 = -389.425912663 -389.426938632 -389.426938632 Force two-norm initial, final = 0.441685 5.50584e-11 Force max component initial, final = 0.420436 4.63675e-11 Final line search alpha, max atom move = 1 4.63675e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5282 | 0.5282 | 0.5282 | 0.0 | 83.27 Neigh | 0.031565 | 0.031565 | 0.031565 | 0.0 | 4.98 Comm | 0.019333 | 0.019333 | 0.019333 | 0.0 | 3.05 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05444 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1719602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719602 -389.3981 -389.3981 146.47032 68.9926 38.681103 331.73727 -389.3981 0 1719700 -389.39894 -389.39894 -1.5658332 -11.388813 6.1847506 0.5065626 -389.39894 0 1719800 -389.39895 -389.39895 0.98173188 1.6751958 0.47225206 0.79774774 -389.39895 0 1719900 -389.39896 -389.39896 0.96149179 1.1940268 -0.073942751 1.7643913 -389.39896 0 1720000 -389.39896 -389.39896 -0.080154879 0.68606738 -1.408511 0.48197901 -389.39896 0 1720100 -389.39896 -389.39896 -2.0977653e-05 -0.0015430212 0.0014757187 4.3696214e-06 -389.39896 0 1720200 -389.39896 -389.39896 1.6745797e-07 -3.7256959e-06 3.1848997e-06 1.0431701e-06 -389.39896 0 1720288 -389.39896 -389.39896 4.1928555e-10 2.233197e-09 -2.2663367e-11 -9.5267702e-10 -389.39896 0 Loop time of 0.785447 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 = -389.398101345 -389.39895855 -389.39895855 Force two-norm initial, final = 0.414358 1.08026e-11 Force max component initial, final = 0.399704 2.96762e-12 Final line search alpha, max atom move = 1 2.96762e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6497 | 0.6497 | 0.6497 | 0.0 | 82.72 Neigh | 0.04206 | 0.04206 | 0.04206 | 0.0 | 5.35 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 3.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.06903 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 91 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 : 1720288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720288 -389.37935 -389.37935 125.48006 44.990063 33.073842 298.37628 -389.37935 0 1720300 -389.37974 -389.37974 -4.9505041 55.879982 1.0771171 -71.808612 -389.37974 0 1720400 -389.37996 -389.37996 0.0008479151 -0.60118973 1.0886854 -0.4849519 -389.37996 0 1720500 -389.37996 -389.37996 -0.76134188 -0.44288749 -1.06567 -0.77546812 -389.37996 0 1720600 -389.37996 -389.37996 -0.41102305 -0.63834371 -0.5356617 -0.059063747 -389.37996 0 1720700 -389.37996 -389.37996 -0.0045945759 0.2060943 -0.19858337 -0.021294652 -389.37996 0 1720800 -389.37996 -389.37996 0.013796172 0.0032787754 -0.0007088077 0.038818549 -389.37996 0 1720900 -389.37996 -389.37996 0.0031650307 -0.011810405 0.073537606 -0.052232109 -389.37996 0 1721000 -389.37996 -389.37996 0.075368236 0.096234707 0.15887614 -0.029006144 -389.37996 0 1721100 -389.37996 -389.37996 1.8502687e-06 -8.4912392e-06 -3.9483572e-06 1.7990402e-05 -389.37996 0 1721200 -389.37996 -389.37996 4.6529648e-08 1.411587e-07 -1.3978951e-07 1.3821975e-07 -389.37996 0 1721300 -389.37996 -389.37996 1.4079256e-09 1.5733965e-09 2.0281424e-09 6.22238e-10 -389.37996 0 1721344 -389.37996 -389.37996 -1.5569547e-10 -8.8236415e-10 1.7423748e-10 2.4104027e-10 -389.37996 0 Loop time of 1.13589 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379346233 -389.379963683 -389.379963683 Force two-norm initial, final = 0.368037 2.41548e-12 Force max component initial, final = 0.359594 1.06363e-12 Final line search alpha, max atom move = 1 1.06363e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97573 | 0.97573 | 0.97573 | 0.0 | 85.90 Neigh | 0.025413 | 0.025413 | 0.025413 | 0.0 | 2.24 Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 2.87 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.10 Other | | 0.1008 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1721344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721344 -389.36986 -389.36986 99.667767 16.63833 29.949924 252.41505 -389.36986 0 1721400 -389.37022 -389.37022 5.0538451 2.7546007 7.3132828 5.0936517 -389.37022 0 1721500 -389.37024 -389.37024 1.3310838 1.1809165 1.7504171 1.0619179 -389.37024 0 1721600 -389.37024 -389.37024 0.66659902 0.50630745 0.034085391 1.4594042 -389.37024 0 1721700 -389.37024 -389.37024 1.4438207 1.2069503 1.585322 1.53919 -389.37024 0 1721800 -389.37024 -389.37024 -0.061886858 0.043860556 -0.13983801 -0.089683122 -389.37024 0 1721900 -389.37024 -389.37024 0.042693561 -0.0030437044 0.15674855 -0.025624166 -389.37024 0 1722000 -389.37024 -389.37024 -0.0026573038 -0.033927674 0.019052327 0.0069034361 -389.37024 0 1722100 -389.37024 -389.37024 -0.0010079288 -0.00010188052 -0.0028630465 -5.8859429e-05 -389.37024 0 1722200 -389.37024 -389.37024 0.0001215676 9.1840009e-05 0.00012730637 0.00014555643 -389.37024 0 1722300 -389.37024 -389.37024 -2.8778017e-08 -1.7530589e-07 8.9908126e-08 -9.3628513e-10 -389.37024 0 1722400 -389.37024 -389.37024 2.4893583e-08 1.7111677e-08 2.614636e-08 3.1422712e-08 -389.37024 0 1722422 -389.37024 -389.37024 7.0236414e-09 -1.8467614e-09 4.569781e-09 1.8347905e-08 -389.37024 0 Loop time of 1.15426 on 1 procs for 1078 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369861207 -389.370243846 -389.370243846 Force two-norm initial, final = 0.30841 2.44871e-11 Force max component initial, final = 0.304267 2.21138e-11 Final line search alpha, max atom move = 1 2.21138e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98743 | 0.98743 | 0.98743 | 0.0 | 85.55 Neigh | 0.03011 | 0.03011 | 0.03011 | 0.0 | 2.61 Comm | 0.033229 | 0.033229 | 0.033229 | 0.0 | 2.88 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.10 Other | | 0.1021 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1722422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722422 -389.36911 -389.36911 71.175745 -13.38125 28.135462 198.77302 -389.36911 0 1722500 -389.36931 -389.36931 -1.2375056 -0.20212618 -2.1528995 -1.3574911 -389.36931 0 1722600 -389.36932 -389.36932 -0.24320648 -0.40815948 -0.88650376 0.5650438 -389.36932 0 1722700 -389.36932 -389.36932 -0.34824983 -0.59934877 0.048822745 -0.49422347 -389.36932 0 1722800 -389.36932 -389.36932 0.00049739823 0.0087952691 -0.013633434 0.0063303596 -389.36932 0 1722900 -389.36932 -389.36932 1.5578872e-06 -8.9585377e-07 2.8375911e-06 2.7319241e-06 -389.36932 0 1723000 -389.36932 -389.36932 4.0654615e-08 -3.5087253e-07 4.7164001e-07 1.1963622e-09 -389.36932 0 1723100 -389.36932 -389.36932 8.3590168e-09 4.6554762e-09 -1.3365993e-08 3.3787567e-08 -389.36932 0 1723173 -389.36932 -389.36932 -2.3314753e-10 -3.0101414e-10 -1.8051633e-09 1.4067349e-09 -389.36932 0 Loop time of 0.849612 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369109125 -389.369324688 -389.369324688 Force two-norm initial, final = 0.243957 4.06393e-12 Force max component initial, final = 0.239646 2.17671e-12 Final line search alpha, max atom move = 1 2.17671e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72422 | 0.72422 | 0.72422 | 0.0 | 85.24 Neigh | 0.024353 | 0.024353 | 0.024353 | 0.0 | 2.87 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 2.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.07548 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 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 : 1723173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723173 -389.37597 -389.37597 42.209042 -41.981033 26.13029 142.47787 -389.37597 0 1723200 -389.37608 -389.37608 3.442815 3.2348579 3.8463521 3.2472351 -389.37608 0 1723300 -389.37611 -389.37611 -0.32049666 -0.27526947 -0.62020777 -0.066012734 -389.37611 0 1723400 -389.37611 -389.37611 -0.59191017 -1.0204062 -0.15251013 -0.60281417 -389.37611 0 1723500 -389.37611 -389.37611 -0.29653148 -0.26073568 -0.2272081 -0.40165064 -389.37611 0 1723600 -389.37611 -389.37611 0.0049872173 -7.9852749e-05 0.0058366976 0.009204807 -389.37611 0 1723700 -389.37611 -389.37611 -5.0923697e-05 5.9364551e-05 -9.9793591e-05 -0.00011234205 -389.37611 0 1723800 -389.37611 -389.37611 6.1459435e-07 2.6572075e-07 6.4255082e-07 9.3551147e-07 -389.37611 0 1723900 -389.37611 -389.37611 1.7981929e-07 1.7432232e-07 2.9443194e-07 7.0703603e-08 -389.37611 0 1724000 -389.37611 -389.37611 2.4820981e-09 2.9035106e-09 1.9534051e-09 2.5893785e-09 -389.37611 0 1724094 -389.37611 -389.37611 -1.5300185e-10 8.9899017e-09 -4.162069e-09 -5.2868382e-09 -389.37611 0 Loop time of 1.00966 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375969087 -389.376106231 -389.376106231 Force two-norm initial, final = 0.184649 1.39729e-11 Force max component initial, final = 0.171795 1.08416e-11 Final line search alpha, max atom move = 1 1.08416e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85981 | 0.85981 | 0.85981 | 0.0 | 85.16 Neigh | 0.030511 | 0.030511 | 0.030511 | 0.0 | 3.02 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 2.90 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.10 Other | | 0.08885 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1724094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724094 -389.38876 -389.38876 15.700991 -65.246379 23.869245 88.480108 -389.38876 0 1724100 -389.38887 -389.38887 0.19026151 -1.2131742 6.3351416 -4.5511828 -389.38887 0 1724200 -389.38889 -389.38889 -0.59344798 -1.5062282 -0.11538798 -0.15872777 -389.38889 0 1724300 -389.38889 -389.38889 -0.81812694 -0.4958369 -1.2363303 -0.72221365 -389.38889 0 1724400 -389.38889 -389.38889 -0.14895907 0.08966211 -0.20084068 -0.33569865 -389.38889 0 1724500 -389.38889 -389.38889 -0.00066533356 -0.0033975298 0.0011019708 0.0002995583 -389.38889 0 1724600 -389.38889 -389.38889 -0.00038748605 -0.00046966869 -0.0001411552 -0.00055163426 -389.38889 0 1724645 -389.38889 -389.38889 2.4450109e-06 -2.7664779e-05 2.2230554e-05 1.2769258e-05 -389.38889 0 Loop time of 0.635165 on 1 procs for 551 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 = -389.388763604 -389.388889239 -389.388889239 Force two-norm initial, final = 0.14128 4.63243e-08 Force max component initial, final = 0.106693 3.33645e-08 Final line search alpha, max atom move = 1 3.33645e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54701 | 0.54701 | 0.54701 | 0.0 | 86.12 Neigh | 0.0099642 | 0.0099642 | 0.0099642 | 0.0 | 1.57 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 2.92 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.10 Other | | 0.05889 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1724645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724645 -389.40517 -389.40517 -5.4336552 -79.933851 22.596987 41.035898 -389.40517 0 1724700 -389.40531 -389.40531 1.9341514 3.246344 2.596884 -0.040773801 -389.40531 0 1724800 -389.40531 -389.40531 0.062997857 0.066900374 0.063194704 0.058898494 -389.40531 0 1724897 -389.40531 -389.40531 0.032115115 0.041492568 0.031554716 0.023298061 -389.40531 0 Loop time of 0.284636 on 1 procs for 252 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405170434 -389.405306086 -389.405306086 Force two-norm initial, final = 0.119777 6.92669e-05 Force max component initial, final = 0.0963898 5.00408e-05 Final line search alpha, max atom move = 1 5.00408e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24327 | 0.24327 | 0.24327 | 0.0 | 85.47 Neigh | 0.0068858 | 0.0068858 | 0.0068858 | 0.0 | 2.42 Comm | 0.0083804 | 0.0083804 | 0.0083804 | 0.0 | 2.94 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.09 Other | | 0.02579 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1724897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724897 -389.42217 -389.42217 -19.447047 -85.251247 23.229104 3.681002 -389.42217 0 1724900 -389.42219 -389.42219 27.146489 115.1761 -37.932668 4.1960372 -389.42219 0 1725000 -389.4223 -389.4223 -0.30562362 -0.47926727 -0.34208165 -0.09552193 -389.4223 0 1725100 -389.4223 -389.4223 0.012975978 -0.077305196 0.12132709 -0.0050939637 -389.4223 0 1725200 -389.4223 -389.4223 0.028445796 0.047997089 0.032962172 0.0043781262 -389.4223 0 1725294 -389.4223 -389.4223 -9.9537968e-06 0.00050587049 -0.00097971574 0.00044398387 -389.4223 0 Loop time of 0.452056 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422169097 -389.422296488 -389.422296488 Force two-norm initial, final = 0.114245 1.97421e-06 Force max component initial, final = 0.102801 1.18127e-06 Final line search alpha, max atom move = 1 1.18127e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38948 | 0.38948 | 0.38948 | 0.0 | 86.16 Neigh | 0.0077152 | 0.0077152 | 0.0077152 | 0.0 | 1.71 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 2.91 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.10 Other | | 0.04117 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725294 -389.43614 -389.43614 -22.534608 -77.932367 27.549623 -17.22108 -389.43614 0 1725300 -389.43621 -389.43621 10.450858 28.432258 -10.729981 13.650295 -389.43621 0 1725400 -389.43622 -389.43622 -0.030680659 -0.038088003 -0.0062487893 -0.047705186 -389.43622 0 1725500 -389.43622 -389.43622 0.011235024 0.016003224 0.010833042 0.0068688047 -389.43622 0 1725600 -389.43622 -389.43622 5.7393435e-06 -8.9724568e-05 6.6608857e-05 4.0333741e-05 -389.43622 0 1725700 -389.43622 -389.43622 -1.0556572e-07 -8.2619454e-06 8.1278196e-06 -1.8257142e-07 -389.43622 0 1725800 -389.43622 -389.43622 -9.6049571e-09 -4.9600807e-08 -1.5686052e-08 3.6471988e-08 -389.43622 0 1725805 -389.43622 -389.43622 5.7270003e-09 7.4762963e-09 7.6876737e-09 2.0170309e-09 -389.43622 0 Loop time of 0.557711 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43613544 -389.436218701 -389.436218701 Force two-norm initial, final = 0.106624 2.14887e-11 Force max component initial, final = 0.0939718 9.26885e-12 Final line search alpha, max atom move = 1 9.26885e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48943 | 0.48943 | 0.48943 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015713 | 0.015713 | 0.015713 | 0.0 | 2.82 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.05191 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725805 -389.44315 -389.44315 -13.880562 -59.075991 36.059756 -18.62545 -389.44315 0 1725900 -389.44317 -389.44317 0.098838281 0.23743958 0.10388281 -0.044807556 -389.44317 0 1726000 -389.44317 -389.44317 0.13978798 0.0090096641 0.19302583 0.21732844 -389.44317 0 1726100 -389.44317 -389.44317 0.045144957 0.054252301 0.022111161 0.059071409 -389.44317 0 1726200 -389.44317 -389.44317 0.00031724388 0.0080995968 -0.0062561538 -0.00089171135 -389.44317 0 1726300 -389.44317 -389.44317 3.3180685e-07 -7.8804474e-06 -1.01867e-05 1.9062568e-05 -389.44317 0 1726400 -389.44317 -389.44317 -2.0295929e-08 -1.8104245e-08 -2.4637201e-08 -1.8146339e-08 -389.44317 0 1726434 -389.44317 -389.44317 -4.1861783e-09 -5.7404658e-09 -3.4872252e-09 -3.3308438e-09 -389.44317 0 Loop time of 0.65417 on 1 procs for 629 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443147071 -389.443171095 -389.443171095 Force two-norm initial, final = 0.087713 9.33588e-12 Force max component initial, final = 0.0712318 6.92207e-12 Final line search alpha, max atom move = 1 6.92207e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57404 | 0.57404 | 0.57404 | 0.0 | 87.75 Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.24 Comm | 0.018338 | 0.018338 | 0.018338 | 0.0 | 2.80 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.10 Other | | 0.05944 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1726434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726434 -389.43941 -389.43941 4.9696705 -33.494876 48.915449 -0.51156185 -389.43941 0 1726500 -389.43942 -389.43942 -0.12358269 -0.14714848 -0.132965 -0.0906346 -389.43942 0 1726600 -389.43942 -389.43942 0.025405031 0.025592315 0.046549867 0.0040729107 -389.43942 0 1726700 -389.43942 -389.43942 -0.00026601684 -0.00091389424 -0.0022264973 0.0023423411 -389.43942 0 1726761 -389.43942 -389.43942 -0.0084515211 -0.0093953889 -0.0092586852 -0.0067004893 -389.43942 0 Loop time of 0.33303 on 1 procs for 327 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439408781 -389.439417674 -389.439417674 Force two-norm initial, final = 0.0720171 1.79643e-05 Force max component initial, final = 0.0589792 1.13292e-05 Final line search alpha, max atom move = 1 1.13292e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29249 | 0.29249 | 0.29249 | 0.0 | 87.83 Neigh | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.37 Comm | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 2.79 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.09 Other | | 0.02964 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1726761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726761 -389.42177 -389.42177 31.737297 -7.216867 66.002099 36.426658 -389.42177 0 1726800 -389.42189 -389.42189 -0.15140041 -0.23410919 -0.28513833 0.065046283 -389.42189 0 1726900 -389.4219 -389.4219 -0.14885661 -0.54544502 0.16234858 -0.063473375 -389.4219 0 1727000 -389.4219 -389.4219 -0.023165535 -0.033832287 -0.066022233 0.030357914 -389.4219 0 1727100 -389.4219 -389.4219 -0.031863709 -0.032393088 -0.029201087 -0.033996954 -389.4219 0 1727200 -389.4219 -389.4219 -0.00014408598 0.00071871015 -0.0003940599 -0.00075690818 -389.4219 0 1727300 -389.4219 -389.4219 7.9485782e-07 9.6996202e-07 4.4303675e-07 9.7157468e-07 -389.4219 0 1727365 -389.4219 -389.4219 -5.7527604e-09 -1.3581154e-08 1.4951116e-08 -1.8628242e-08 -389.4219 0 Loop time of 0.645727 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 = -389.421770176 -389.421896007 -389.421896007 Force two-norm initial, final = 0.0990611 3.45695e-11 Force max component initial, final = 0.0795819 2.24616e-11 Final line search alpha, max atom move = 1 2.24616e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56589 | 0.56589 | 0.56589 | 0.0 | 87.64 Neigh | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 0.32 Comm | 0.018025 | 0.018025 | 0.018025 | 0.0 | 2.79 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.05891 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1727365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727365 -389.38827 -389.38827 63.397262 12.759151 86.704129 90.728505 -389.38827 0 1727400 -389.38873 -389.38873 -4.1598177 -3.4102986 -7.9019102 -1.1672445 -389.38873 0 1727500 -389.38876 -389.38876 -1.0665062 -0.87896143 -0.81366021 -1.5068969 -389.38876 0 1727600 -389.38876 -389.38876 -0.23817459 -0.56380603 -0.52595688 0.37523915 -389.38876 0 1727700 -389.38876 -389.38876 -0.17617933 -0.21243176 -0.0872586 -0.22884764 -389.38876 0 1727785 -389.38876 -389.38876 0.054374674 0.048988599 0.065375268 0.048760154 -389.38876 0 Loop time of 0.448596 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388274161 -389.388757886 -389.388757886 Force two-norm initial, final = 0.168628 0.000114994 Force max component initial, final = 0.109402 7.88309e-05 Final line search alpha, max atom move = 1 7.88309e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38497 | 0.38497 | 0.38497 | 0.0 | 85.82 Neigh | 0.01142 | 0.01142 | 0.01142 | 0.0 | 2.55 Comm | 0.012751 | 0.012751 | 0.012751 | 0.0 | 2.84 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.03896 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1727785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727785 -389.33867 -389.33867 98.982886 24.67979 109.95391 162.31496 -389.33867 0 1727800 -389.33975 -389.33975 -6.7256413 -2.4665967 -10.335123 -7.3752038 -389.33975 0 1727900 -389.33988 -389.33988 -1.0514636 1.250654 -3.58391 -0.82113489 -389.33988 0 1728000 -389.33988 -389.33988 -0.11612093 -0.24595647 -0.189384 0.086977673 -389.33988 0 1728100 -389.33988 -389.33988 -0.081347916 -0.098081028 -0.096134039 -0.04982868 -389.33988 0 1728200 -389.33988 -389.33988 -0.012553851 -0.013997116 -0.0040717038 -0.019592733 -389.33988 0 1728300 -389.33988 -389.33988 -0.0018601253 -0.00079305693 -0.0017302717 -0.0030570472 -389.33988 0 1728400 -389.33988 -389.33988 -0.00010521946 -0.00012232619 -3.3409906e-05 -0.00015992228 -389.33988 0 1728500 -389.33988 -389.33988 8.416738e-07 3.2194737e-06 -1.4158963e-06 7.2144402e-07 -389.33988 0 1728584 -389.33988 -389.33988 3.8328802e-08 3.4046484e-08 4.8088591e-08 3.2851332e-08 -389.33988 0 Loop time of 0.880897 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33866589 -389.339877445 -389.339877445 Force two-norm initial, final = 0.262593 1.03402e-10 Force max component initial, final = 0.195744 5.79954e-11 Final line search alpha, max atom move = 1 5.79954e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75561 | 0.75561 | 0.75561 | 0.0 | 85.78 Neigh | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.15 Comm | 0.025611 | 0.025611 | 0.025611 | 0.0 | 2.91 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.07966 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1728584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728584 -389.27494 -389.27494 145.42853 48.632934 134.6061 253.04656 -389.27494 0 1728600 -389.27712 -389.27712 6.5041059 15.981888 -3.5823984 7.112828 -389.27712 0 1728700 -389.27741 -389.27741 -0.66998143 14.69899 -17.607709 0.89877484 -389.27741 0 1728800 -389.27742 -389.27742 -0.013449694 0.31533474 -0.092948841 -0.26273498 -389.27742 0 1728900 -389.27742 -389.27742 0.070929911 0.079604373 0.073888329 0.05929703 -389.27742 0 1729000 -389.27742 -389.27742 -0.00037223349 -0.0081512811 0.0023017091 0.0047328715 -389.27742 0 1729100 -389.27742 -389.27742 -2.7026187e-06 -1.8275495e-07 2.2822213e-05 -3.0747314e-05 -389.27742 0 1729200 -389.27742 -389.27742 7.0857023e-08 -1.0840036e-06 1.1622552e-06 1.3431951e-07 -389.27742 0 1729300 -389.27742 -389.27742 2.6012506e-09 1.6744936e-08 -6.9189205e-09 -2.0222635e-09 -389.27742 0 1729307 -389.27742 -389.27742 3.1823413e-09 4.6147511e-09 1.8109428e-09 3.1213298e-09 -389.27742 0 Loop time of 0.828039 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274937125 -389.277419267 -389.277419267 Force two-norm initial, final = 0.381353 8.37822e-12 Force max component initial, final = 0.305221 5.56888e-12 Final line search alpha, max atom move = 1 5.56888e-12 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70213 | 0.70213 | 0.70213 | 0.0 | 84.79 Neigh | 0.027045 | 0.027045 | 0.027045 | 0.0 | 3.27 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 2.90 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.09 Other | | 0.07387 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1729307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729307 -389.20195 -389.20195 202.99494 92.7827 158.64863 357.55348 -389.20195 0 1729400 -389.20635 -389.20635 7.9685804 16.480199 44.042793 -36.617251 -389.20635 0 1729500 -389.20638 -389.20638 0.27661844 0.81722323 0.34860927 -0.33597719 -389.20638 0 1729600 -389.20638 -389.20638 0.36870051 0.70849784 0.46307507 -0.065471367 -389.20638 0 1729700 -389.20639 -389.20639 -0.11569099 -0.054488473 -0.30837922 0.015794738 -389.20639 0 1729800 -389.20639 -389.20639 -0.0043688882 0.033931778 0.053968473 -0.10100692 -389.20639 0 1729900 -389.20639 -389.20639 -0.0083987261 -0.058496133 -0.018698628 0.051998583 -389.20639 0 1730000 -389.20639 -389.20639 0.085085321 0.098603049 0.06183129 0.094821623 -389.20639 0 1730100 -389.20639 -389.20639 -0.00053789121 -0.0030996332 0.0042899236 -0.002803964 -389.20639 0 1730200 -389.20639 -389.20639 -0.00011777409 -0.00011387058 -0.00013063455 -0.00010881714 -389.20639 0 1730300 -389.20639 -389.20639 2.0530548e-09 -3.5857709e-08 1.2181629e-08 2.9835245e-08 -389.20639 0 1730400 -389.20639 -389.20639 2.0824569e-08 2.2118636e-08 1.8111274e-08 2.2243797e-08 -389.20639 0 1730453 -389.20639 -389.20639 -2.0561373e-09 -2.6217585e-09 -2.5331269e-09 -1.0135264e-09 -389.20639 0 Loop time of 1.2376 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 = -389.201954161 -389.206385204 -389.206385204 Force two-norm initial, final = 0.520478 5.59095e-12 Force max component initial, final = 0.431406 3.16532e-12 Final line search alpha, max atom move = 1 3.16532e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0546 | 1.0546 | 1.0546 | 0.0 | 85.21 Neigh | 0.037102 | 0.037102 | 0.037102 | 0.0 | 3.00 Comm | 0.03633 | 0.03633 | 0.03633 | 0.0 | 2.94 Output | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.10 Other | | 0.1076 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1730453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730453 -389.12759 -389.12759 265.38848 152.73379 178.37044 465.0612 -389.12759 0 1730500 -389.13422 -389.13422 -42.033161 1.7790005 -24.726885 -103.1516 -389.13422 0 1730600 -389.13459 -389.13459 0.041193437 2.0148324 -8.3486928 6.4574407 -389.13459 0 1730700 -389.1346 -389.1346 1.114224 1.4850954 1.0992514 0.75832516 -389.1346 0 1730800 -389.1346 -389.1346 0.02186752 0.036705011 0.0024862198 0.02641133 -389.1346 0 1730844 -389.1346 -389.1346 0.0021329813 -0.0082578835 0.018632735 -0.0039759076 -389.1346 0 Loop time of 0.462308 on 1 procs for 391 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 = -389.127594412 -389.134596413 -389.134596413 Force two-norm initial, final = 0.666967 3.19785e-05 Force max component initial, final = 0.561371 2.25013e-05 Final line search alpha, max atom move = 1 2.25013e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36999 | 0.36999 | 0.36999 | 0.0 | 80.03 Neigh | 0.039328 | 0.039328 | 0.039328 | 0.0 | 8.51 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 3.10 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.09 Other | | 0.03812 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 79 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 : 1730844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730844 -389.06187 -389.06187 324.24115 222.13266 189.4068 561.18401 -389.06187 0 1730900 -389.07082 -389.07082 60.197842 101.44181 65.046062 14.105655 -389.07082 0 1731000 -389.07153 -389.07153 -4.7827536 -3.7383016 -5.8184466 -4.7915125 -389.07153 0 1731100 -389.0716 -389.0716 -0.12335978 -0.5289845 0.33602658 -0.17712142 -389.0716 0 1731200 -389.0716 -389.0716 0.31789729 0.14673552 0.079466193 0.72749014 -389.0716 0 1731300 -389.0716 -389.0716 1.6133369e-06 0.00015521917 0.00041947271 -0.00056985186 -389.0716 0 1731400 -389.0716 -389.0716 1.5112602e-06 -1.8164414e-05 1.728059e-05 5.4176044e-06 -389.0716 0 1731500 -389.0716 -389.0716 -2.0492135e-07 1.0804411e-06 -3.6202209e-07 -1.3331831e-06 -389.0716 0 1731600 -389.0716 -389.0716 -1.9356495e-09 -1.7333405e-09 -1.6945529e-09 -2.3790551e-09 -389.0716 0 1731605 -389.0716 -389.0716 1.4074018e-09 1.4224178e-09 1.9615979e-09 8.3818982e-10 -389.0716 0 Loop time of 0.866727 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06186514 -389.071596515 -389.071596515 Force two-norm initial, final = 0.80226 5.83366e-12 Force max component initial, final = 0.677824 2.37089e-12 Final line search alpha, max atom move = 1 2.37089e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71213 | 0.71213 | 0.71213 | 0.0 | 82.16 Neigh | 0.053913 | 0.053913 | 0.053913 | 0.0 | 6.22 Comm | 0.026402 | 0.026402 | 0.026402 | 0.0 | 3.05 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.09 Other | | 0.07334 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1731605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731605 -389.01448 -389.01448 368.50185 290.06024 187.60207 627.84323 -389.01448 0 1731700 -389.02589 -389.02589 7.7836581 -1.5304201 11.632715 13.24868 -389.02589 0 1731800 -389.02596 -389.02596 4.4128544 -1.2599542 9.4848889 5.0136285 -389.02596 0 1731900 -389.02599 -389.02599 3.9133901 4.5796117 9.4479504 -2.2873917 -389.02599 0 1732000 -389.02604 -389.02604 3.9373042 6.5293982 3.9114824 1.3710322 -389.02604 0 1732100 -389.02605 -389.02605 -1.1730923 -1.4697332 -1.8990991 -0.15044461 -389.02605 0 1732200 -389.02605 -389.02605 -0.42215941 -0.61789535 -0.06372136 -0.58486153 -389.02605 0 1732300 -389.02605 -389.02605 -1.4397825 -0.97272397 -2.0603343 -1.2862893 -389.02605 0 1732400 -389.02605 -389.02605 0.018712534 -0.090548201 0.05312454 0.093561262 -389.02605 0 1732500 -389.02605 -389.02605 0.00012535176 -0.0030743149 0.0012896364 0.0021607337 -389.02605 0 1732600 -389.02605 -389.02605 -1.4510318e-05 -7.624824e-05 1.55604e-05 1.7156887e-05 -389.02605 0 1732700 -389.02605 -389.02605 2.6017522e-07 2.5667473e-07 2.6710039e-07 2.5675053e-07 -389.02605 0 1732800 -389.02605 -389.02605 1.3490422e-08 1.7867752e-08 2.4038869e-08 -1.4353551e-09 -389.02605 0 1732900 -389.02605 -389.02605 4.1270693e-10 -4.5570097e-09 -1.3715836e-09 7.1667141e-09 -389.02605 0 1732926 -389.02605 -389.02605 2.910101e-09 2.054214e-09 3.2608581e-09 3.415231e-09 -389.02605 0 Loop time of 1.53202 on 1 procs for 1321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014478294 -389.026052001 -389.026052001 Force two-norm initial, final = 0.901734 6.62593e-12 Force max component initial, final = 0.758946 4.12848e-12 Final line search alpha, max atom move = 1 4.12848e-12 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 80.37 Neigh | 0.12304 | 0.12304 | 0.12304 | 0.0 | 8.03 Comm | 0.047842 | 0.047842 | 0.047842 | 0.0 | 3.12 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.09 Other | | 0.1282 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 251 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 : 1732926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732926 -388.99092 -388.99092 386.36871 340.76059 171.20431 647.14122 -388.99092 0 1733000 -389.0013 -389.0013 30.500084 5.8832047 65.127242 20.489804 -389.0013 0 1733100 -389.00227 -389.00227 1.681132 0.89940062 3.1775281 0.96646715 -389.00227 0 1733200 -389.00228 -389.00228 -1.6673014 -0.49977033 -3.3533888 -1.148745 -389.00228 0 1733300 -389.00228 -389.00228 -6.2184098 -7.4822365 -6.4301443 -4.7428487 -389.00228 0 1733400 -389.00228 -389.00228 0.36741144 1.1635989 -0.29961543 0.23825085 -389.00228 0 1733500 -389.00228 -389.00228 0.19331985 0.42489431 0.19675892 -0.041693688 -389.00228 0 1733600 -389.00228 -389.00228 0.14558637 0.067491702 0.32465081 0.044616595 -389.00228 0 1733700 -389.00228 -389.00228 -0.00024038013 -0.02379091 0.0026335807 0.020436189 -389.00228 0 1733800 -389.00228 -389.00228 -2.669953e-05 5.1118941e-05 -0.0003934724 0.00026225487 -389.00228 0 1733900 -389.00228 -389.00228 -2.5477502e-06 -8.8125303e-06 -2.8686938e-06 4.0379734e-06 -389.00228 0 1734000 -389.00228 -389.00228 -1.8001994e-08 -1.5332376e-07 2.0240547e-08 7.9077233e-08 -389.00228 0 1734100 -389.00228 -389.00228 -3.9149699e-09 -4.7983719e-09 -3.1202418e-09 -3.8262959e-09 -389.00228 0 1734101 -389.00228 -389.00228 1.1239941e-09 2.2628726e-09 6.107965e-10 4.9831304e-10 -389.00228 0 Loop time of 1.30903 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990921141 -389.002278562 -389.002278562 Force two-norm initial, final = 0.939158 5.58587e-12 Force max component initial, final = 0.782999 2.74018e-12 Final line search alpha, max atom move = 1 2.74018e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 83.48 Neigh | 0.062436 | 0.062436 | 0.062436 | 0.0 | 4.77 Comm | 0.039165 | 0.039165 | 0.039165 | 0.0 | 2.99 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.09 Other | | 0.1132 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 129 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 : 1734101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734101 -388.98942 -388.98942 371.67291 360.13554 142.92859 611.9546 -388.98942 0 1734200 -388.99839 -388.99839 -0.068868458 32.380997 -39.728096 7.1404937 -388.99839 0 1734300 -388.99847 -388.99847 4.3679981 3.9218229 5.3826054 3.7995662 -388.99847 0 1734400 -388.99848 -388.99848 -1.0149854 -0.21837945 -0.52245509 -2.3041215 -388.99848 0 1734500 -388.99848 -388.99848 -0.036450392 0.010560052 -0.054206725 -0.065704502 -388.99848 0 1734600 -388.99848 -388.99848 0.077695311 -0.017547878 0.18225675 0.068377057 -388.99848 0 1734700 -388.99848 -388.99848 -0.0099646025 -0.024656171 0.015153281 -0.020390917 -388.99848 0 1734800 -388.99848 -388.99848 -0.0077738075 -0.038248055 0.032967167 -0.018040535 -388.99848 0 1734900 -388.99848 -388.99848 0.06252953 0.085498664 0.052832398 0.049257528 -388.99848 0 1734989 -388.99848 -388.99848 0.0059617096 0.0062273712 0.0096377206 0.002020037 -388.99848 0 Loop time of 1.0089 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 = -388.989421959 -388.998477375 -388.998477375 Force two-norm initial, final = 0.901063 2.47522e-05 Force max component initial, final = 0.741122 1.16838e-05 Final line search alpha, max atom move = 1 1.16838e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83937 | 0.83937 | 0.83937 | 0.0 | 83.20 Neigh | 0.049575 | 0.049575 | 0.049575 | 0.0 | 4.91 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 3.01 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.10 Other | | 0.08839 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1734989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734989 -389.00255 -389.00255 328.65979 344.27336 109.10189 532.60414 -389.00255 0 1735000 -389.00681 -389.00681 -76.195041 -123.32645 -39.293467 -65.96521 -389.00681 0 1735100 -389.0085 -389.0085 -45.191453 -16.753439 -87.796416 -31.024505 -389.0085 0 1735200 -389.00855 -389.00855 0.86841417 1.1778816 0.54255826 0.88480264 -389.00855 0 1735300 -389.00855 -389.00855 0.25187622 0.28772682 0.28125861 0.18664324 -389.00855 0 1735400 -389.00855 -389.00855 -0.007818487 -0.049269327 -0.0082609391 0.034074805 -389.00855 0 1735500 -389.00855 -389.00855 0.017111716 -0.01436447 -0.043941285 0.1096409 -389.00855 0 1735600 -389.00855 -389.00855 0.0001089918 -0.00089178385 4.4427e-05 0.0011743323 -389.00855 0 1735700 -389.00855 -389.00855 5.4796533e-06 4.3812027e-06 7.2052158e-06 4.8525415e-06 -389.00855 0 1735800 -389.00855 -389.00855 2.0923019e-07 2.6721519e-07 1.6727141e-07 1.9320396e-07 -389.00855 0 1735900 -389.00855 -389.00855 1.554245e-09 3.578822e-10 4.6106989e-09 -3.0584606e-10 -389.00855 0 1735956 -389.00855 -389.00855 4.1766959e-09 -7.2523661e-09 5.0809137e-09 1.470154e-08 -389.00855 0 Loop time of 1.10046 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002554403 -389.008546882 -389.008546882 Force two-norm initial, final = 0.797569 2.28365e-11 Force max component initial, final = 0.645561 1.78199e-11 Final line search alpha, max atom move = 1 1.78199e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92055 | 0.92055 | 0.92055 | 0.0 | 83.65 Neigh | 0.04841 | 0.04841 | 0.04841 | 0.0 | 4.40 Comm | 0.033008 | 0.033008 | 0.033008 | 0.0 | 3.00 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.09 Other | | 0.0972 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1735956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735956 -389.02198 -389.02198 267.50978 299.662 75.428261 427.43908 -389.02198 0 1736000 -389.0251 -389.0251 18.085072 39.365197 4.1361921 10.753826 -389.0251 0 1736100 -389.02536 -389.02536 0.33777689 -1.0418987 4.560504 -2.5052746 -389.02536 0 1736200 -389.02536 -389.02536 -0.081896474 0.12553182 -0.22342701 -0.14779423 -389.02536 0 1736300 -389.02536 -389.02536 -0.11185166 -0.18926239 0.081491948 -0.22778454 -389.02536 0 1736400 -389.02536 -389.02536 0.0022203974 0.025508106 -0.013669378 -0.0051775363 -389.02536 0 1736500 -389.02536 -389.02536 0.03637233 0.035680785 0.041858932 0.031577274 -389.02536 0 1736600 -389.02536 -389.02536 0.00029239458 -0.0013116248 0.0021744094 1.4399114e-05 -389.02536 0 1736700 -389.02536 -389.02536 -3.7771357e-06 -0.00015397662 0.00016565614 -2.301093e-05 -389.02536 0 1736800 -389.02536 -389.02536 -8.1994717e-07 -6.8148197e-07 -9.9581516e-07 -7.825444e-07 -389.02536 0 1736900 -389.02536 -389.02536 2.0937216e-09 -5.4913702e-10 1.5698357e-09 5.2604662e-09 -389.02536 0 1736901 -389.02536 -389.02536 -1.1032856e-08 1.5384284e-08 -2.0343284e-08 -2.8139568e-08 -389.02536 0 Loop time of 1.01481 on 1 procs for 945 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.021976538 -389.025364582 -389.025364582 Force two-norm initial, final = 0.65201 4.89208e-11 Force max component initial, final = 0.518437 3.4131e-11 Final line search alpha, max atom move = 1 3.4131e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85945 | 0.85945 | 0.85945 | 0.0 | 84.69 Neigh | 0.036216 | 0.036216 | 0.036216 | 0.0 | 3.57 Comm | 0.029516 | 0.029516 | 0.029516 | 0.0 | 2.91 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.10 Other | | 0.08838 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1736901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736901 -389.04117 -389.04117 196.57063 235.12588 44.624797 309.96121 -389.04117 0 1737000 -389.04275 -389.04275 -0.67836382 -2.1995033 -2.0345033 2.1989152 -389.04275 0 1737100 -389.04278 -389.04278 -1.9015837 -2.5581946 -1.7297333 -1.4168231 -389.04278 0 1737200 -389.04278 -389.04278 0.038191148 0.27727966 -0.10460524 -0.058100976 -389.04278 0 1737300 -389.04278 -389.04278 0.013639628 0.010431897 0.016836162 0.013650824 -389.04278 0 1737400 -389.04278 -389.04278 2.3761101e-05 2.5947164e-05 5.1864444e-05 -6.5283063e-06 -389.04278 0 1737457 -389.04278 -389.04278 -1.3384443e-08 5.7348895e-08 -2.5698136e-08 -7.1804088e-08 -389.04278 0 Loop time of 0.599444 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041172221 -389.0427849 -389.0427849 Force two-norm initial, final = 0.483281 1.21171e-10 Force max component initial, final = 0.376133 8.71351e-11 Final line search alpha, max atom move = 1 8.71351e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49803 | 0.49803 | 0.49803 | 0.0 | 83.08 Neigh | 0.031734 | 0.031734 | 0.031734 | 0.0 | 5.29 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 3.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.09 Other | | 0.05101 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 1737457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737457 -389.05566 -389.05566 123.41978 160.63647 17.661748 191.96112 -389.05566 0 1737500 -389.05622 -389.05622 13.291875 24.978737 6.5388007 8.3580858 -389.05622 0 1737600 -389.05625 -389.05625 -0.39420525 -0.94318688 -0.91485015 0.67542129 -389.05625 0 1737700 -389.05625 -389.05625 -0.52657628 -0.30717608 -0.86035034 -0.41220242 -389.05625 0 1737800 -389.05625 -389.05625 -0.21741631 -0.12660153 -0.40024175 -0.12540563 -389.05625 0 1737900 -389.05625 -389.05625 -0.0099735613 -0.042669967 -0.055361045 0.068110328 -389.05625 0 1738000 -389.05625 -389.05625 5.6386824e-05 -0.00024140719 0.00027831966 0.000132248 -389.05625 0 1738100 -389.05625 -389.05625 -4.6654298e-06 -1.023004e-05 -1.4006809e-05 1.024056e-05 -389.05625 0 1738200 -389.05625 -389.05625 -3.5821412e-09 6.5917919e-08 1.4829989e-07 -2.2496423e-07 -389.05625 0 1738224 -389.05625 -389.05625 2.7490708e-07 3.8038223e-07 -1.93878e-07 6.3821702e-07 -389.05625 0 Loop time of 0.865433 on 1 procs for 767 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 = -389.055664091 -389.056252228 -389.056252228 Force two-norm initial, final = 0.309308 9.34388e-10 Force max component initial, final = 0.233019 7.74736e-10 Final line search alpha, max atom move = 1 7.74736e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74253 | 0.74253 | 0.74253 | 0.0 | 85.80 Neigh | 0.017496 | 0.017496 | 0.017496 | 0.0 | 2.02 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 2.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.10 Other | | 0.07939 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1738224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738224 -389.06278 -389.06278 53.907657 84.731912 -5.7981032 82.789162 -389.06278 0 1738300 -389.06289 -389.06289 1.2763635 1.0259667 0.86635719 1.9367667 -389.06289 0 1738400 -389.06289 -389.06289 -0.011205507 -0.0017192008 -0.017102931 -0.014794388 -389.06289 0 1738500 -389.06289 -389.06289 5.3766373e-05 0.0015221463 -0.0011768593 -0.00018398786 -389.06289 0 1738600 -389.06289 -389.06289 -1.4076988e-05 0.00015381798 0.00016080468 -0.00035685362 -389.06289 0 1738700 -389.06289 -389.06289 -1.6742468e-06 -1.5896317e-06 -1.6839538e-06 -1.7491548e-06 -389.06289 0 1738749 -389.06289 -389.06289 -1.602572e-09 -2.3858336e-09 -8.204842e-11 -2.339834e-09 -389.06289 0 Loop time of 0.594615 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062779272 -389.062888328 -389.062888328 Force two-norm initial, final = 0.145836 1.2257e-11 Force max component initial, final = 0.102875 2.89671e-12 Final line search alpha, max atom move = 1 2.89671e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50331 | 0.50331 | 0.50331 | 0.0 | 84.64 Neigh | 0.019889 | 0.019889 | 0.019889 | 0.0 | 3.34 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 2.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.09 Other | | 0.05323 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1738749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738749 -389.06134 -389.06134 -12.857968 8.8310401 -27.405057 -19.999886 -389.06134 0 1738800 -389.06135 -389.06135 1.8189375 1.9649243 -0.16869265 3.6605807 -389.06135 0 1738900 -389.06135 -389.06135 0.11979429 0.0247206 0.17075259 0.16390968 -389.06135 0 1739000 -389.06135 -389.06135 0.1116672 0.29281888 0.089118825 -0.046936097 -389.06135 0 1739100 -389.06135 -389.06135 0.043489626 0.042775938 0.044332423 0.043360517 -389.06135 0 1739200 -389.06135 -389.06135 0.0035636851 0.0054545546 0.0016578874 0.0035786134 -389.06135 0 1739300 -389.06135 -389.06135 2.0801522e-06 6.9259534e-06 -1.8372794e-06 1.1517827e-06 -389.06135 0 1739400 -389.06135 -389.06135 -1.6908562e-08 -5.2729318e-08 -4.0056883e-08 4.2060515e-08 -389.06135 0 1739448 -389.06135 -389.06135 3.3537728e-09 1.965805e-09 -6.4099541e-09 1.4505468e-08 -389.06135 0 Loop time of 0.726642 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 = -389.061342651 -389.061349486 -389.061349486 Force two-norm initial, final = 0.0429303 1.96651e-11 Force max component initial, final = 0.0332759 1.76129e-11 Final line search alpha, max atom move = 1 1.76129e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63649 | 0.63649 | 0.63649 | 0.0 | 87.59 Neigh | 0.0019584 | 0.0019584 | 0.0019584 | 0.0 | 0.27 Comm | 0.020457 | 0.020457 | 0.020457 | 0.0 | 2.82 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.10 Other | | 0.06688 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 1739448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739448 -389.05148 -389.05148 -78.85037 -66.884849 -48.894619 -120.77164 -389.05148 0 1739500 -389.05171 -389.05171 5.2060945 11.005161 0.13663963 4.4764827 -389.05171 0 1739600 -389.05172 -389.05172 -0.14270936 -0.12952533 -0.1857613 -0.11284146 -389.05172 0 1739700 -389.05172 -389.05172 -0.00044255866 0.0095032705 -0.010195816 -0.00063513073 -389.05172 0 1739800 -389.05172 -389.05172 4.69316e-07 -5.4031263e-05 3.5837681e-05 1.960153e-05 -389.05172 0 1739900 -389.05172 -389.05172 -4.3223852e-09 -1.8361799e-08 5.361767e-09 3.2875953e-11 -389.05172 0 1740000 -389.05172 -389.05172 -9.5077552e-10 2.8931574e-10 -4.1885578e-09 1.0469155e-09 -389.05172 0 1740003 -389.05172 -389.05172 1.2652995e-09 4.2173429e-09 2.1003059e-11 -4.4244739e-10 -389.05172 0 Loop time of 0.588689 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051484299 -389.051716849 -389.051716849 Force two-norm initial, final = 0.180972 6.749e-12 Force max component initial, final = 0.146641 5.12015e-12 Final line search alpha, max atom move = 1 5.12015e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50706 | 0.50706 | 0.50706 | 0.0 | 86.13 Neigh | 0.010361 | 0.010361 | 0.010361 | 0.0 | 1.76 Comm | 0.017122 | 0.017122 | 0.017122 | 0.0 | 2.91 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.10 Other | | 0.05346 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 1740003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740003 -389.03469 -389.03469 -146.10408 -142.30758 -72.003579 -224.00109 -389.03469 0 1740100 -389.03553 -389.03553 2.5741949 6.6560753 0.12570479 0.9408047 -389.03553 0 1740200 -389.03553 -389.03553 2.0568327 -0.049990471 1.8766697 4.343819 -389.03553 0 1740300 -389.03553 -389.03553 1.4679463 2.7483056 0.70941999 0.94611335 -389.03553 0 1740400 -389.03554 -389.03554 -0.037867258 -0.2933902 -0.21189068 0.39167911 -389.03554 0 1740500 -389.03554 -389.03554 -0.0019814909 -0.0099053389 -0.00017390165 0.004134768 -389.03554 0 1740600 -389.03554 -389.03554 7.9786161e-07 -6.7295197e-07 3.6357495e-07 2.7029619e-06 -389.03554 0 1740700 -389.03554 -389.03554 2.4248728e-07 1.1695038e-07 3.4304968e-07 2.6746177e-07 -389.03554 0 1740771 -389.03554 -389.03554 2.2010456e-09 2.353575e-09 2.1352775e-09 2.1142843e-09 -389.03554 0 Loop time of 0.862745 on 1 procs for 768 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034686284 -389.035537885 -389.035537885 Force two-norm initial, final = 0.339612 5.61236e-12 Force max component initial, final = 0.271948 2.85683e-12 Final line search alpha, max atom move = 1 2.85683e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72889 | 0.72889 | 0.72889 | 0.0 | 84.48 Neigh | 0.029334 | 0.029334 | 0.029334 | 0.0 | 3.40 Comm | 0.02552 | 0.02552 | 0.02552 | 0.0 | 2.96 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.11 Other | | 0.07793 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 1740771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740771 -389.01398 -389.01398 -215.9951 -216.46638 -98.142956 -333.37596 -389.01398 0 1740800 -389.01576 -389.01576 -10.87954 0.5426208 -31.117019 -2.0642206 -389.01576 0 1740900 -389.016 -389.016 0.97737411 -1.1285748 3.1441843 0.91651286 -389.016 0 1741000 -389.01604 -389.01604 0.14916283 0.24431978 0.12910685 0.074061851 -389.01604 0 1741100 -389.01604 -389.01604 0.18824032 -0.098561311 0.29474565 0.36853663 -389.01604 0 1741200 -389.01604 -389.01604 -0.42079512 -0.2003962 -0.23031848 -0.83167069 -389.01604 0 1741300 -389.01604 -389.01604 -0.00021717213 0.0005375818 0.00011604095 -0.0013051392 -389.01604 0 1741400 -389.01604 -389.01604 0.00011029803 0.00011689996 0.00011512787 9.8866257e-05 -389.01604 0 1741500 -389.01604 -389.01604 1.7714897e-06 1.8862978e-06 1.7097457e-06 1.7184255e-06 -389.01604 0 1741568 -389.01604 -389.01604 3.5456649e-09 1.5573977e-09 3.4378949e-09 5.6417022e-09 -389.01604 0 Loop time of 0.880298 on 1 procs for 797 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 = -389.013981636 -389.016041636 -389.016041636 Force two-norm initial, final = 0.505622 2.25114e-11 Force max component initial, final = 0.404634 6.84741e-12 Final line search alpha, max atom move = 1 6.84741e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74139 | 0.74139 | 0.74139 | 0.0 | 84.22 Neigh | 0.032055 | 0.032055 | 0.032055 | 0.0 | 3.64 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 2.99 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.10 Other | | 0.0795 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 Neighbor list builds = 70 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 : 1741568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741568 -388.99436 -388.99436 -287.12183 -284.53454 -127.30423 -449.52672 -388.99436 0 1741600 -388.99804 -388.99804 37.71466 54.607886 70.283248 -11.747155 -388.99804 0 1741700 -388.99854 -388.99854 1.7582862 -0.78679348 5.6984883 0.36316393 -388.99854 0 1741800 -388.99855 -388.99855 -0.29690423 0.67167511 -1.0862403 -0.47614745 -388.99855 0 1741900 -388.99855 -388.99855 0.39422782 -0.80343693 -0.097325558 2.0834459 -388.99855 0 1742000 -388.99855 -388.99855 0.097185375 0.18493836 0.033068016 0.073549751 -388.99855 0 1742100 -388.99855 -388.99855 -0.0013383038 -0.0091743144 0.0088940618 -0.0037346586 -388.99855 0 1742199 -388.99855 -388.99855 0.00023596707 0.00045290245 0.00024688538 8.1133761e-06 -388.99855 0 Loop time of 0.714752 on 1 procs for 631 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 = -388.994359448 -388.998548033 -388.998548033 Force two-norm initial, final = 0.675799 6.50364e-07 Force max component initial, final = 0.545393 5.49232e-07 Final line search alpha, max atom move = 1 5.49232e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57413 | 0.57413 | 0.57413 | 0.0 | 80.33 Neigh | 0.0571 | 0.0571 | 0.0571 | 0.0 | 7.99 Comm | 0.022585 | 0.022585 | 0.022585 | 0.0 | 3.16 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.06015 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 1742199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742199 -388.98333 -388.98333 -356.26981 -339.70143 -158.69101 -570.417 -388.98333 0 1742200 -388.98349 -388.98349 58.520239 71.481472 196.48313 -92.40388 -388.98349 0 1742300 -388.99084 -388.99084 -6.0922738 -11.314629 0.68222854 -7.6444208 -388.99084 0 1742400 -388.99092 -388.99092 -1.2464003 -9.7475147 8.8289315 -2.8206177 -388.99092 0 1742500 -388.99092 -388.99092 -0.19025826 -0.1811393 -0.62383377 0.2341983 -388.99092 0 1742600 -388.99092 -388.99092 0.033557103 0.00055882557 -0.055011257 0.15512374 -388.99092 0 1742700 -388.99092 -388.99092 -0.00470498 0.00021568845 -0.023391647 0.0090610186 -388.99092 0 1742800 -388.99092 -388.99092 -0.0099701587 -0.010286746 -0.013624833 -0.0059988973 -388.99092 0 1742900 -388.99092 -388.99092 -0.0010103643 -0.00022384453 -0.0012112457 -0.0015960026 -388.99092 0 1743000 -388.99092 -388.99092 -4.9204577e-08 -1.4982479e-07 4.9036504e-08 -4.6825441e-08 -388.99092 0 1743100 -388.99092 -388.99092 -1.7317627e-09 -9.1868048e-09 8.7299521e-09 -4.7384353e-09 -388.99092 0 1743193 -388.99092 -388.99092 -2.5641183e-09 -1.3137398e-09 4.7553093e-09 -1.1133924e-08 -388.99092 0 Loop time of 1.11828 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983334121 -388.990921403 -388.990921403 Force two-norm initial, final = 0.84399 1.53249e-11 Force max component initial, final = 0.691652 1.35002e-11 Final line search alpha, max atom move = 1 1.35002e-11 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93911 | 0.93911 | 0.93911 | 0.0 | 83.98 Neigh | 0.045855 | 0.045855 | 0.045855 | 0.0 | 4.10 Comm | 0.033183 | 0.033183 | 0.033183 | 0.0 | 2.97 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.10 Other | | 0.09883 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 94 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 : 1743193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743193 -388.99106 -388.99106 -416.74834 -372.72201 -189.82472 -687.6983 -388.99106 0 1743200 -388.99695 -388.99695 -20.13667 10.657484 -22.562885 -48.504608 -388.99695 0 1743300 -389.00283 -389.00283 -49.509647 -21.221792 -28.254736 -99.052412 -389.00283 0 1743400 -389.00308 -389.00308 0.35652137 4.777644 -3.6568868 -0.051193112 -389.00308 0 1743500 -389.00309 -389.00309 0.22919814 -0.45800665 -0.35232351 1.4979246 -389.00309 0 1743600 -389.00309 -389.00309 -0.12079134 0.50227997 -0.69474233 -0.16991168 -389.00309 0 1743700 -389.00309 -389.00309 -0.047595712 -0.22272469 0.036657523 0.043280032 -389.00309 0 1743800 -389.00309 -389.00309 -0.027973864 -0.016077285 -0.059693653 -0.0081506541 -389.00309 0 1743900 -389.00309 -389.00309 0.11718034 0.035231171 0.062490807 0.25381905 -389.00309 0 1744000 -389.00309 -389.00309 -0.0073910756 -0.0082864664 -0.0071919464 -0.0066948139 -389.00309 0 1744038 -389.00309 -389.00309 -2.2987373e-05 0.00079847753 -0.00090195205 3.4512405e-05 -389.00309 0 Loop time of 0.971912 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99106058 -389.003088698 -389.003088698 Force two-norm initial, final = 0.996482 1.52271e-06 Force max component initial, final = 0.833159 1.09143e-06 Final line search alpha, max atom move = 1 1.09143e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79857 | 0.79857 | 0.79857 | 0.0 | 82.17 Neigh | 0.057832 | 0.057832 | 0.057832 | 0.0 | 5.95 Comm | 0.029829 | 0.029829 | 0.029829 | 0.0 | 3.07 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.09 Other | | 0.08457 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 120 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 : 1744038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744038 -389.02804 -389.02804 -456.78887 -373.34861 -215.1951 -781.82289 -389.02804 0 1744100 -389.04303 -389.04303 -173.08767 -170.52359 -332.88189 -15.857533 -389.04303 0 1744200 -389.04345 -389.04345 -10.259498 -17.608575 -9.7756326 -3.3942862 -389.04345 0 1744300 -389.04355 -389.04355 -13.073157 -22.272677 -7.0958997 -9.8508927 -389.04355 0 1744400 -389.04364 -389.04364 -2.5387448 -0.80410051 -4.895023 -1.9171111 -389.04364 0 1744500 -389.04374 -389.04374 -6.0388572 -5.518109 -2.9039936 -9.694469 -389.04374 0 1744600 -389.04374 -389.04374 -0.019010991 -0.12669061 0.020428315 0.049229328 -389.04374 0 1744700 -389.04374 -389.04374 -0.16890891 -0.14673545 -0.19462073 -0.16537056 -389.04374 0 1744800 -389.04374 -389.04374 -0.0012535789 -0.00030631618 0.0035849236 -0.0070393441 -389.04374 0 1744900 -389.04374 -389.04374 -0.00016335956 -0.00060220373 0.00093438832 -0.00082226326 -389.04374 0 1745000 -389.04374 -389.04374 -1.5079361e-05 -5.3935283e-05 -6.569358e-05 7.439078e-05 -389.04374 0 1745100 -389.04374 -389.04374 -1.4492238e-06 -7.009594e-06 -4.9665704e-06 7.6284929e-06 -389.04374 0 1745200 -389.04374 -389.04374 -1.5102964e-08 -2.1082383e-08 1.0110587e-08 -3.4337095e-08 -389.04374 0 1745300 -389.04374 -389.04374 -1.0330083e-09 -1.5833766e-09 -2.2152061e-09 6.9955767e-10 -389.04374 0 1745356 -389.04374 -389.04374 5.390787e-09 5.6419999e-09 7.965151e-09 2.5652101e-09 -389.04374 0 Loop time of 1.55376 on 1 procs for 1318 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028038697 -389.043741438 -389.043741438 Force two-norm initial, final = 1.10692 1.27065e-11 Force max component initial, final = 0.946164 9.62711e-12 Final line search alpha, max atom move = 1 9.62711e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 78.76 Neigh | 0.14917 | 0.14917 | 0.14917 | 0.0 | 9.60 Comm | 0.05014 | 0.05014 | 0.05014 | 0.0 | 3.23 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.09 Other | | 0.129 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 301 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745356 -389.09842 -389.09842 -461.66831 -335.76689 -225.70605 -823.53199 -389.09842 0 1745400 -389.1122 -389.1122 -50.330152 -0.32911439 -101.57057 -49.090772 -389.1122 0 1745500 -389.11446 -389.11446 -16.313069 -25.507885 -15.526119 -7.9052019 -389.11446 0 1745600 -389.1145 -389.1145 -0.70270122 -1.1916715 0.36741708 -1.2838492 -389.1145 0 1745700 -389.1145 -389.1145 -0.16876053 -0.14884892 -0.14784762 -0.20958505 -389.1145 0 1745800 -389.1145 -389.1145 -0.0003437986 -0.00065428536 -0.00056889341 0.00019178297 -389.1145 0 1745900 -389.1145 -389.1145 -1.0267764e-05 0.00010484852 3.015924e-05 -0.00016581105 -389.1145 0 1746000 -389.1145 -389.1145 4.7007253e-08 5.5287264e-09 3.6718703e-08 9.8774329e-08 -389.1145 0 1746100 -389.1145 -389.1145 -3.8173224e-08 -3.1615618e-08 -2.934318e-08 -5.3560875e-08 -389.1145 0 1746144 -389.1145 -389.1145 1.5579298e-09 1.0190175e-08 2.8659041e-09 -8.3822896e-09 -389.1145 0 Loop time of 0.900831 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098422669 -389.114502015 -389.114502015 Force two-norm initial, final = 1.13953 1.93762e-11 Force max component initial, final = 0.995418 1.23009e-11 Final line search alpha, max atom move = 1 1.23009e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74498 | 0.74498 | 0.74498 | 0.0 | 82.70 Neigh | 0.047286 | 0.047286 | 0.047286 | 0.0 | 5.25 Comm | 0.027536 | 0.027536 | 0.027536 | 0.0 | 3.06 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.09 Other | | 0.08001 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1746144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746144 -389.19451 -389.19451 -428.89817 -271.15071 -216.3083 -799.23551 -389.19451 0 1746200 -389.20676 -389.20676 -55.208088 -57.316335 -62.139742 -46.168186 -389.20676 0 1746300 -389.20774 -389.20774 -2.0987148 -2.3077511 -1.431094 -2.5572994 -389.20774 0 1746400 -389.20774 -389.20774 -1.3090878 0.27841284 -2.3717495 -1.8339266 -389.20774 0 1746500 -389.20774 -389.20774 5.3109696 5.5503759 4.401809 5.9807238 -389.20774 0 1746600 -389.20774 -389.20774 0.32269674 -0.60698856 0.44721065 1.1278681 -389.20774 0 1746700 -389.20774 -389.20774 0.015258406 0.025664146 -0.0096549034 0.029765976 -389.20774 0 1746800 -389.20774 -389.20774 0.037263256 -0.06126495 0.17012549 0.0029292251 -389.20774 0 1746900 -389.20774 -389.20774 -0.00013024258 -0.0010879624 0.0030203854 -0.0023231508 -389.20774 0 1747000 -389.20774 -389.20774 -8.9880988e-06 -9.0578497e-06 -5.9553027e-06 -1.1951144e-05 -389.20774 0 1747100 -389.20774 -389.20774 -4.4743107e-07 -3.9115644e-07 -5.8771579e-07 -3.63421e-07 -389.20774 0 1747172 -389.20774 -389.20774 -2.2378097e-09 -1.1031209e-08 3.6552128e-10 3.9522586e-09 -389.20774 0 Loop time of 1.14125 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.194509647 -389.207742138 -389.207742138 Force two-norm initial, final = 1.08336 2.36286e-11 Force max component initial, final = 0.964925 1.33023e-11 Final line search alpha, max atom move = 1 1.33023e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96088 | 0.96088 | 0.96088 | 0.0 | 84.20 Neigh | 0.04217 | 0.04217 | 0.04217 | 0.0 | 3.70 Comm | 0.034174 | 0.034174 | 0.034174 | 0.0 | 2.99 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.10 Other | | 0.1027 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1747172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747172 -389.30141 -389.30141 -372.21693 -202.94844 -190.66278 -723.03957 -389.30141 0 1747200 -389.30916 -389.30916 35.963014 35.870386 79.322138 -7.3034807 -389.30916 0 1747300 -389.31076 -389.31076 -1.2001058 -0.87981238 -2.6041795 -0.11632566 -389.31076 0 1747400 -389.31076 -389.31076 -0.69717238 -1.0716535 -2.6165655 1.5967018 -389.31076 0 1747500 -389.31076 -389.31076 -0.30281834 -0.61299041 -0.22788033 -0.067584268 -389.31076 0 1747600 -389.31076 -389.31076 0.013747724 0.01231669 0.014898806 0.014027677 -389.31076 0 1747700 -389.31076 -389.31076 -5.1738983e-06 0.00010653944 -1.6797744e-05 -0.00010526339 -389.31076 0 1747800 -389.31076 -389.31076 -1.8471779e-06 -8.5547746e-07 -2.3451653e-06 -2.340891e-06 -389.31076 0 1747900 -389.31076 -389.31076 -7.2421633e-09 -2.8304613e-09 -9.019541e-09 -9.8764876e-09 -389.31076 0 1748000 -389.31076 -389.31076 1.4745232e-08 -1.3806951e-09 5.8256128e-08 -1.2639738e-08 -389.31076 0 1748016 -389.31076 -389.31076 6.5362459e-09 2.0783706e-08 -1.4773067e-08 1.3598099e-08 -389.31076 0 Loop time of 0.951753 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301413733 -389.310764133 -389.310764133 Force two-norm initial, final = 0.963816 3.53364e-11 Force max component initial, final = 0.872097 2.50438e-11 Final line search alpha, max atom move = 1 2.50438e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8028 | 0.8028 | 0.8028 | 0.0 | 84.35 Neigh | 0.033643 | 0.033643 | 0.033643 | 0.0 | 3.53 Comm | 0.028142 | 0.028142 | 0.028142 | 0.0 | 2.96 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.08605 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1748016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748016 -389.40497 -389.40497 -308.22665 -150.24433 -155.92746 -618.50817 -389.40497 0 1748100 -389.41076 -389.41076 55.255731 70.894807 41.920027 52.952359 -389.41076 0 1748200 -389.41091 -389.41091 -3.9571877 6.2529345 -12.332112 -5.7923856 -389.41091 0 1748300 -389.41091 -389.41091 -1.7445879 -0.85750284 -1.6713117 -2.704949 -389.41091 0 1748400 -389.41091 -389.41091 -0.45416218 -0.26079142 -0.62984622 -0.47184891 -389.41091 0 1748500 -389.41091 -389.41091 -0.26875219 0.059785237 -0.37135048 -0.49469134 -389.41091 0 1748600 -389.41091 -389.41091 -0.056977734 -0.077434982 -0.01458039 -0.078917829 -389.41091 0 1748700 -389.41091 -389.41091 -0.060278882 -0.095523256 -0.048688377 -0.036625014 -389.41091 0 1748800 -389.41091 -389.41091 0.079805404 0.081678498 0.08526956 0.072468154 -389.41091 0 1748900 -389.41091 -389.41091 1.1505575e-06 8.2944716e-06 -3.8844237e-06 -9.5837544e-07 -389.41091 0 1749000 -389.41091 -389.41091 -4.4941506e-08 4.8357749e-07 -3.2569521e-07 -2.927068e-07 -389.41091 0 1749070 -389.41091 -389.41091 -1.1365048e-09 1.0872622e-08 -1.4449705e-08 1.6756824e-10 -389.41091 0 Loop time of 1.1624 on 1 procs for 1054 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404965219 -389.410912944 -389.410912944 Force two-norm initial, final = 0.814557 2.67265e-11 Force max component initial, final = 0.745475 1.74067e-11 Final line search alpha, max atom move = 1 1.74067e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97019 | 0.97019 | 0.97019 | 0.0 | 83.46 Neigh | 0.051576 | 0.051576 | 0.051576 | 0.0 | 4.44 Comm | 0.035441 | 0.035441 | 0.035441 | 0.0 | 3.05 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.10 Other | | 0.1038 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1749070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749070 -389.49485 -389.49485 -247.97217 -121.90559 -118.00533 -504.00558 -389.49485 0 1749100 -389.49797 -389.49797 -92.123203 -128.18208 -73.780891 -74.406633 -389.49797 0 1749200 -389.49831 -389.49831 1.2070563 -3.5957564 3.6908199 3.5261055 -389.49831 0 1749300 -389.49831 -389.49831 0.31004742 0.3567417 0.41136852 0.16203206 -389.49831 0 1749400 -389.49831 -389.49831 0.33082611 0.49097986 -0.16346541 0.6649639 -389.49831 0 1749500 -389.49831 -389.49831 0.041414196 -0.1277202 0.32691894 -0.074956152 -389.49831 0 1749600 -389.49831 -389.49831 0.0087273879 0.012712049 0.0062387449 0.0072313692 -389.49831 0 1749700 -389.49831 -389.49831 -1.4323225e-06 -2.3366104e-07 -1.0128723e-05 6.0654167e-06 -389.49831 0 1749800 -389.49831 -389.49831 -1.4806946e-07 -2.4577812e-06 2.7525078e-06 -7.3893506e-07 -389.49831 0 1749900 -389.49831 -389.49831 6.4008146e-10 9.4229927e-09 -3.389499e-08 2.6392242e-08 -389.49831 0 1749927 -389.49831 -389.49831 -1.5572697e-08 7.9225865e-09 -6.6447813e-09 -4.7995895e-08 -389.49831 0 Loop time of 0.928848 on 1 procs for 857 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 = -389.494854319 -389.498310736 -389.498310736 Force two-norm initial, final = 0.659598 5.9466e-11 Force max component initial, final = 0.607145 5.7829e-11 Final line search alpha, max atom move = 1 5.7829e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7789 | 0.7789 | 0.7789 | 0.0 | 83.86 Neigh | 0.038832 | 0.038832 | 0.038832 | 0.0 | 4.18 Comm | 0.027743 | 0.027743 | 0.027743 | 0.0 | 2.99 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.10 Other | | 0.08226 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 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 : 1749927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749927 -389.56475 -389.56475 -191.3289 -110.85506 -80.003117 -383.12851 -389.56475 0 1750000 -389.56648 -389.56648 1.6248869 -2.3077025 -1.5251351 8.7074984 -389.56648 0 1750100 -389.56652 -389.56652 -0.073882563 -0.10400626 -0.094968116 -0.022673317 -389.56652 0 1750200 -389.56652 -389.56652 0.25652881 -0.36164024 1.9534216 -0.82219494 -389.56652 0 1750300 -389.56652 -389.56652 -0.0038250886 0.0018561486 -0.0086574982 -0.0046739164 -389.56652 0 1750400 -389.56652 -389.56652 -6.9465543e-06 -6.6223234e-06 -5.7836496e-06 -8.43369e-06 -389.56652 0 1750500 -389.56652 -389.56652 3.0288577e-09 -5.8584329e-08 9.3086429e-09 5.8362259e-08 -389.56652 0 1750560 -389.56652 -389.56652 6.937355e-09 4.4407009e-09 9.4471383e-09 6.9242259e-09 -389.56652 0 Loop time of 0.715853 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564752558 -389.566518818 -389.566518818 Force two-norm initial, final = 0.502975 1.83982e-11 Force max component initial, final = 0.461355 1.13723e-11 Final line search alpha, max atom move = 1 1.13723e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58682 | 0.58682 | 0.58682 | 0.0 | 81.98 Neigh | 0.043839 | 0.043839 | 0.043839 | 0.0 | 6.12 Comm | 0.022245 | 0.022245 | 0.022245 | 0.0 | 3.11 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06214 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 1750560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750560 -389.61137 -389.61137 -129.78093 -91.876676 -43.055715 -254.4104 -389.61137 0 1750600 -389.61203 -389.61203 5.893574 36.750958 -21.277727 2.2074909 -389.61203 0 1750700 -389.61207 -389.61207 1.205148 2.0767621 3.8722872 -2.3336053 -389.61207 0 1750800 -389.61208 -389.61208 0.63975596 -0.049304701 0.50691857 1.461654 -389.61208 0 1750900 -389.61208 -389.61208 0.86129385 0.081897972 1.7262455 0.77573803 -389.61208 0 1751000 -389.61208 -389.61208 0.19117682 -0.12102304 0.2298057 0.46474779 -389.61208 0 1751100 -389.61208 -389.61208 1.7384101e-05 -0.0052244521 0.001920881 0.0033557234 -389.61208 0 1751200 -389.61208 -389.61208 0.00014603951 -4.7926862e-05 0.00045523973 3.0805663e-05 -389.61208 0 1751300 -389.61208 -389.61208 -3.2335674e-06 -1.3618742e-06 -5.2294004e-06 -3.1094277e-06 -389.61208 0 1751400 -389.61208 -389.61208 6.3781793e-09 -7.3911361e-09 3.5312256e-08 -8.7865815e-09 -389.61208 0 1751435 -389.61208 -389.61208 1.0790203e-10 1.6329589e-09 -6.7651636e-10 -6.3273647e-10 -389.61208 0 Loop time of 0.972491 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611372138 -389.612076288 -389.612076288 Force two-norm initial, final = 0.337574 4.20247e-12 Force max component initial, final = 0.306272 1.96546e-12 Final line search alpha, max atom move = 1 1.96546e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82878 | 0.82878 | 0.82878 | 0.0 | 85.22 Neigh | 0.025608 | 0.025608 | 0.025608 | 0.0 | 2.63 Comm | 0.028393 | 0.028393 | 0.028393 | 0.0 | 2.92 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.10 Other | | 0.08855 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19584 ave 19584 max 19584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19584 Ave neighs/atom = 168.828 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 : 1751435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751435 -389.634 -389.634 -65.261482 -60.239963 -9.1947924 -126.34969 -389.634 0 1751500 -389.63416 -389.63416 -0.20493581 -0.13850735 0.11090101 -0.58720109 -389.63416 0 1751600 -389.63416 -389.63416 -0.011641001 -0.028199317 -0.02065287 0.013929184 -389.63416 0 1751700 -389.63416 -389.63416 -0.094196395 -0.15894128 -0.0024542131 -0.12119369 -389.63416 0 1751800 -389.63416 -389.63416 -0.00026063111 0.023945399 -0.10123607 0.07650878 -389.63416 0 1751900 -389.63416 -389.63416 -0.0030604885 0.017316643 0.0028279429 -0.029326051 -389.63416 0 1751990 -389.63416 -389.63416 0.00024037532 6.5410031e-06 0.00038511883 0.00032946612 -389.63416 0 Loop time of 0.584782 on 1 procs for 555 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 = -389.63400348 -389.634162314 -389.634162314 Force two-norm initial, final = 0.172175 6.15724e-07 Force max component initial, final = 0.15208 4.63478e-07 Final line search alpha, max atom move = 1 4.63478e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50039 | 0.50039 | 0.50039 | 0.0 | 85.57 Neigh | 0.013555 | 0.013555 | 0.013555 | 0.0 | 2.32 Comm | 0.017363 | 0.017363 | 0.017363 | 0.0 | 2.97 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.10 Other | | 0.0528 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 1751990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751990 -389.63434 -389.63434 -3.3327043 -23.455912 19.615615 -6.1578157 -389.63434 0 1752000 -389.63434 -389.63434 -0.39375509 -0.23115844 -0.86603828 -0.084068558 -389.63434 0 1752100 -389.63434 -389.63434 0.14386163 0.067594923 -0.065932055 0.42992203 -389.63434 0 1752200 -389.63434 -389.63434 0.0058323859 0.026051159 0.0013393671 -0.0098933681 -389.63434 0 1752300 -389.63434 -389.63434 -0.0061623898 -0.0020831389 -0.0086498307 -0.0077541998 -389.63434 0 1752400 -389.63434 -389.63434 -0.0043513611 -0.0039105609 -0.0039226536 -0.0052208688 -389.63434 0 1752500 -389.63434 -389.63434 -2.4534111e-08 -8.1682588e-07 7.0630704e-07 3.6916504e-08 -389.63434 0 1752600 -389.63434 -389.63434 -5.5961186e-09 -7.8797021e-09 4.8853143e-09 -1.3793968e-08 -389.63434 0 1752629 -389.63434 -389.63434 5.3294616e-09 7.8005813e-10 6.8509913e-09 8.3573355e-09 -389.63434 0 Loop time of 0.679476 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.634342241 -389.634343342 -389.634343342 Force two-norm initial, final = 0.0375474 1.72366e-11 Force max component initial, final = 0.0282301 1.00584e-11 Final line search alpha, max atom move = 1 1.00584e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59784 | 0.59784 | 0.59784 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 2.77 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.10 Other | | 0.06199 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752629 -389.616 -389.616 52.426382 13.483712 42.025545 101.76989 -389.616 0 1752700 -389.6161 -389.6161 2.2782646 2.4659592 2.6802125 1.6886222 -389.6161 0 1752800 -389.6161 -389.6161 1.0764204 0.78287706 0.5952775 1.8511067 -389.6161 0 1752900 -389.6161 -389.6161 1.1873059 1.9024419 1.1916028 0.46787292 -389.6161 0 1753000 -389.6161 -389.6161 -2.1465653 -1.4012644 -2.7446684 -2.293763 -389.6161 0 1753100 -389.6161 -389.6161 -4.5918417e-05 -0.00011264491 -0.0012081321 0.0011830217 -389.6161 0 1753200 -389.6161 -389.6161 -4.1624074e-05 -4.2337428e-05 -3.8581418e-05 -4.3953378e-05 -389.6161 0 1753300 -389.6161 -389.6161 -1.1399173e-09 -2.2810327e-08 2.7333338e-08 -7.9427629e-09 -389.6161 0 1753400 -389.6161 -389.6161 6.163012e-10 8.9063519e-09 -3.3129678e-09 -3.7444806e-09 -389.6161 0 1753500 -389.6161 -389.6161 4.5715712e-09 -2.4083196e-09 7.6896256e-09 8.4334076e-09 -389.6161 0 1753600 -389.6161 -389.6161 6.202807e-10 -1.1679323e-08 3.6114945e-09 9.9286709e-09 -389.6161 0 1753642 -389.6161 -389.6161 -1.0374492e-09 -6.904294e-09 5.5465011e-09 -1.7545546e-09 -389.6161 0 Loop time of 1.09773 on 1 procs for 1013 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.615998097 -389.616102809 -389.616102809 Force two-norm initial, final = 0.136351 1.09459e-11 Force max component initial, final = 0.122483 8.3104e-12 Final line search alpha, max atom move = 1 8.3104e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94727 | 0.94727 | 0.94727 | 0.0 | 86.29 Neigh | 0.019076 | 0.019076 | 0.019076 | 0.0 | 1.74 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 2.83 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.10 Other | | 0.09887 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 1753642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753642 -389.58388 -389.58388 99.477089 47.044601 57.130685 194.25598 -389.58388 0 1753700 -389.58421 -389.58421 19.977774 15.763108 27.79207 16.378145 -389.58421 0 1753800 -389.58424 -389.58424 -0.13185456 -0.3734967 0.058408079 -0.080475049 -389.58424 0 1753900 -389.58424 -389.58424 0.3006445 0.20670458 0.21181313 0.48341578 -389.58424 0 1754000 -389.58424 -389.58424 -0.00070326014 0.020986933 -0.014078052 -0.0090186606 -389.58424 0 1754100 -389.58424 -389.58424 0.00028640965 -0.00046448254 0.0012927304 3.0981039e-05 -389.58424 0 1754106 -389.58424 -389.58424 0.00023383172 -0.00054339292 0.0012231135 2.177455e-05 -389.58424 0 Loop time of 0.51422 on 1 procs for 464 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 = -389.583880434 -389.584240504 -389.584240504 Force two-norm initial, final = 0.254943 1.61984e-06 Force max component initial, final = 0.23381 1.47242e-06 Final line search alpha, max atom move = 1 1.47242e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42683 | 0.42683 | 0.42683 | 0.0 | 83.01 Neigh | 0.026573 | 0.026573 | 0.026573 | 0.0 | 5.17 Comm | 0.015442 | 0.015442 | 0.015442 | 0.0 | 3.00 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04478 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1754106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754106 -389.59752 -389.59752 -34.404312 -13.902129 -21.321609 -67.989198 -389.59752 0 1754200 -389.59758 -389.59758 0.51600165 0.55454516 0.52574998 0.46770981 -389.59758 0 1754300 -389.59758 -389.59758 -0.078173598 0.07441038 -0.24344171 -0.065489464 -389.59758 0 1754400 -389.59758 -389.59758 0.23292454 0.20177287 0.27789094 0.21910981 -389.59758 0 1754500 -389.59758 -389.59758 -0.0073435496 -0.0097043615 -0.016452391 0.0041261037 -389.59758 0 1754600 -389.59758 -389.59758 0.0027105652 0.0028985614 0.0017689314 0.0034642027 -389.59758 0 1754700 -389.59758 -389.59758 -2.0286844e-05 -1.2448682e-05 -2.1335069e-05 -2.7076781e-05 -389.59758 0 1754732 -389.59758 -389.59758 -2.7152201e-08 4.6799321e-08 4.6747215e-06 -4.8029775e-06 -389.59758 0 Loop time of 0.645073 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597520626 -389.597576837 -389.597576837 Force two-norm initial, final = 0.0899599 1.47624e-08 Force max component initial, final = 0.0818438 5.78185e-09 Final line search alpha, max atom move = 1 5.78185e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55714 | 0.55714 | 0.55714 | 0.0 | 86.37 Neigh | 0.011927 | 0.011927 | 0.011927 | 0.0 | 1.85 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 2.83 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.10 Other | | 0.05699 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1754732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754732 -389.55777 -389.55777 134.54694 71.89342 67.056016 264.69139 -389.55777 0 1754800 -389.55838 -389.55838 -5.3828587 -15.768185 16.220415 -16.600806 -389.55838 0 1754900 -389.5584 -389.5584 -0.36057666 -0.032425317 0.032480069 -1.0817847 -389.5584 0 1755000 -389.5584 -389.5584 -0.37645034 -0.50604338 -0.41723037 -0.20607726 -389.5584 0 1755100 -389.5584 -389.5584 0.0055591206 -0.0056232983 -0.23687448 0.25917514 -389.5584 0 1755200 -389.5584 -389.5584 -0.0029215382 -0.0026672402 -0.0027529373 -0.0033444373 -389.5584 0 1755300 -389.5584 -389.5584 0.00076895161 0.00076308167 0.00073578697 0.00080798619 -389.5584 0 1755400 -389.5584 -389.5584 -9.897492e-05 -0.00022544979 -0.00012817435 5.6699379e-05 -389.5584 0 1755500 -389.5584 -389.5584 1.3366462e-08 1.9206887e-07 1.3750274e-07 -2.8947222e-07 -389.5584 0 1755574 -389.5584 -389.5584 -7.1425501e-08 -4.0562994e-08 -6.7208473e-08 -1.0650504e-07 -389.5584 0 Loop time of 0.892525 on 1 procs for 842 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 = -389.557771826 -389.558402393 -389.558402393 Force two-norm initial, final = 0.345325 1.60652e-10 Force max component initial, final = 0.318615 1.28191e-10 Final line search alpha, max atom move = 1 1.28191e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76428 | 0.76428 | 0.76428 | 0.0 | 85.63 Neigh | 0.022164 | 0.022164 | 0.022164 | 0.0 | 2.48 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 2.91 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.09 Other | | 0.0791 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1755574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755574 -389.51524 -389.51524 158.08483 89.092794 67.227376 317.93432 -389.51524 0 1755600 -389.51596 -389.51596 -7.8444796 -2.9066189 -14.943593 -5.6832265 -389.51596 0 1755700 -389.51613 -389.51613 1.0925972 0.88928735 1.2627807 1.1257235 -389.51613 0 1755800 -389.51613 -389.51613 0.19214293 0.2187382 0.20785654 0.14983405 -389.51613 0 1755900 -389.51613 -389.51613 -0.017852709 0.005087016 -0.025953322 -0.03269182 -389.51613 0 1756000 -389.51613 -389.51613 0.0002790951 0.00033073143 0.00024033064 0.00026622323 -389.51613 0 1756061 -389.51613 -389.51613 4.9004327e-07 -2.425345e-06 -5.8100777e-06 9.7055525e-06 -389.51613 0 Loop time of 0.583449 on 1 procs for 487 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515237382 -389.516130326 -389.516130326 Force two-norm initial, final = 0.411441 1.39952e-08 Force max component initial, final = 0.382775 1.16836e-08 Final line search alpha, max atom move = 1 1.16836e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48153 | 0.48153 | 0.48153 | 0.0 | 82.53 Neigh | 0.030981 | 0.030981 | 0.030981 | 0.0 | 5.31 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 3.05 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.10 Other | | 0.05244 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1756061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756061 -389.47446 -389.47446 165.89044 92.351402 59.815613 345.5043 -389.47446 0 1756100 -389.47534 -389.47534 6.1311553 -3.620524 23.722728 -1.7087385 -389.47534 0 1756200 -389.47549 -389.47549 -1.1588302 0.36081134 -3.0702516 -0.76705038 -389.47549 0 1756300 -389.47549 -389.47549 0.39031891 0.64476448 -1.0881612 1.6143534 -389.47549 0 1756400 -389.47549 -389.47549 -0.055064294 -0.45920428 0.76347463 -0.46946323 -389.47549 0 1756500 -389.47549 -389.47549 0.1166452 0.2630354 -0.070321423 0.15722161 -389.47549 0 1756600 -389.47549 -389.47549 0.0019141468 0.0014352558 0.0030376964 0.0012694882 -389.47549 0 1756700 -389.47549 -389.47549 4.7889522e-05 2.88484e-05 8.060249e-05 3.4217678e-05 -389.47549 0 1756800 -389.47549 -389.47549 -1.6341811e-06 -1.6841805e-06 -1.6452046e-06 -1.5731583e-06 -389.47549 0 1756900 -389.47549 -389.47549 5.4554268e-09 7.9554739e-09 5.4966718e-09 2.9141348e-09 -389.47549 0 1756976 -389.47549 -389.47549 1.373712e-09 2.2634572e-10 3.7272161e-09 1.6757409e-10 -389.47549 0 Loop time of 0.985933 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 = -389.474460626 -389.475487404 -389.475487404 Force two-norm initial, final = 0.442065 5.33874e-12 Force max component initial, final = 0.416063 4.49027e-12 Final line search alpha, max atom move = 1 4.49027e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82777 | 0.82777 | 0.82777 | 0.0 | 83.96 Neigh | 0.041297 | 0.041297 | 0.041297 | 0.0 | 4.19 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 2.96 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08657 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1756976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756976 -389.43905 -389.43905 159.90408 82.658769 49.042528 348.01095 -389.43905 0 1757000 -389.4398 -389.4398 22.489755 18.029808 30.107082 19.332374 -389.4398 0 1757100 -389.44004 -389.44004 -0.58983892 -1.4817845 0.25720644 -0.54493872 -389.44004 0 1757200 -389.44005 -389.44005 0.8118947 0.15071674 1.5438688 0.74109855 -389.44005 0 1757300 -389.44005 -389.44005 0.52281075 0.27106976 1.2793622 0.018000302 -389.44005 0 1757400 -389.44005 -389.44005 0.03803448 0.16840315 0.018790507 -0.073090218 -389.44005 0 1757500 -389.44005 -389.44005 -0.00029754874 0.013242572 -0.0083102152 -0.0058250031 -389.44005 0 1757600 -389.44005 -389.44005 0.00011163014 -0.00018162679 0.00089911001 -0.00038259282 -389.44005 0 1757700 -389.44005 -389.44005 0.00019178718 0.00017258391 0.00018845966 0.00021431797 -389.44005 0 1757800 -389.44005 -389.44005 -1.2970747e-08 6.7333669e-09 -1.0288673e-08 -3.5356935e-08 -389.44005 0 1757867 -389.44005 -389.44005 -6.4275579e-09 -6.5574691e-09 -6.1414457e-09 -6.5837589e-09 -389.44005 0 Loop time of 0.981387 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439052577 -389.440048542 -389.440048542 Force two-norm initial, final = 0.439406 1.48018e-11 Force max component initial, final = 0.419187 7.92903e-12 Final line search alpha, max atom move = 1 7.92903e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83026 | 0.83026 | 0.83026 | 0.0 | 84.60 Neigh | 0.033748 | 0.033748 | 0.033748 | 0.0 | 3.44 Comm | 0.02883 | 0.02883 | 0.02883 | 0.0 | 2.94 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.10 Other | | 0.08731 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757867 -389.41135 -389.41135 145.72783 65.288204 40.177352 331.71792 -389.41135 0 1757900 -389.41207 -389.41207 46.075616 8.8997881 64.005292 65.321769 -389.41207 0 1758000 -389.41219 -389.41219 0.23064094 0.43684606 0.55864612 -0.30356937 -389.41219 0 1758100 -389.41219 -389.41219 -0.078014642 0.17732798 0.12072084 -0.53209275 -389.41219 0 1758200 -389.41219 -389.41219 0.00971097 0.062862008 -0.13875374 0.10502464 -389.41219 0 1758282 -389.41219 -389.41219 0.00013945481 3.5944528e-05 5.200723e-05 0.00033041268 -389.41219 0 Loop time of 0.492397 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411349507 -389.412189007 -389.412189007 Force two-norm initial, final = 0.413534 8.04263e-07 Force max component initial, final = 0.399662 3.98025e-07 Final line search alpha, max atom move = 1 3.98025e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39831 | 0.39831 | 0.39831 | 0.0 | 80.89 Neigh | 0.036257 | 0.036257 | 0.036257 | 0.0 | 7.36 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 3.13 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.04185 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1758282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758282 -389.39257 -389.39257 125.27865 42.126086 34.006573 299.70329 -389.39257 0 1758300 -389.393 -389.393 3.9660276 11.504508 -11.900395 12.29397 -389.393 0 1758400 -389.39317 -389.39317 1.0857937 1.1879575 0.82508901 1.2443345 -389.39317 0 1758500 -389.39318 -389.39318 4.0371013 5.2695215 4.3569929 2.4847896 -389.39318 0 1758600 -389.39318 -389.39318 0.41636792 0.78450581 0.11656436 0.34803358 -389.39318 0 1758700 -389.39318 -389.39318 -0.04834825 -0.13522297 -0.054774175 0.044952396 -389.39318 0 1758800 -389.39318 -389.39318 -0.045964564 -0.043086726 -0.031904704 -0.06290226 -389.39318 0 1758900 -389.39318 -389.39318 -0.0010067903 0.005968472 0.0014054777 -0.010394321 -389.39318 0 1758964 -389.39318 -389.39318 0.00039354668 0.00063070874 0.0024666488 -0.0019167175 -389.39318 0 Loop time of 0.760088 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392567311 -389.393180973 -389.393180973 Force two-norm initial, final = 0.369181 3.99825e-06 Force max component initial, final = 0.361176 2.97364e-06 Final line search alpha, max atom move = 1 2.97364e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64452 | 0.64452 | 0.64452 | 0.0 | 84.80 Neigh | 0.025804 | 0.025804 | 0.025804 | 0.0 | 3.39 Comm | 0.022104 | 0.022104 | 0.022104 | 0.0 | 2.91 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.10 Other | | 0.06679 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1758964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758964 -389.38294 -389.38294 100.00624 14.892166 29.927288 255.19927 -389.38294 0 1759000 -389.38325 -389.38325 8.3245407 7.9823625 5.7486798 11.24258 -389.38325 0 1759100 -389.38331 -389.38331 -1.533459 -2.242242 -1.2504219 -1.1077132 -389.38331 0 1759200 -389.38332 -389.38332 -2.0585816 -2.7494128 -2.0203858 -1.4059462 -389.38332 0 1759300 -389.38332 -389.38332 -2.1573528 -1.5382576 -2.8393914 -2.0944093 -389.38332 0 1759400 -389.38332 -389.38332 -1.8386638 -1.7657034 -1.2434212 -2.5068668 -389.38332 0 1759500 -389.38332 -389.38332 -1.0293937 -0.78993306 -1.7751097 -0.52313836 -389.38332 0 1759600 -389.38332 -389.38332 -0.79389105 -0.43670131 -1.199236 -0.74573582 -389.38332 0 1759700 -389.38332 -389.38332 -0.40460422 0.56873116 0.2726137 -2.0551575 -389.38332 0 1759800 -389.38332 -389.38332 -0.073811126 -0.13036872 -0.034294664 -0.056769992 -389.38332 0 1759900 -389.38332 -389.38332 0.0014358744 -0.0086065666 0.0042702993 0.0086438905 -389.38332 0 1760000 -389.38332 -389.38332 0.005586441 0.0058899993 0.0064354569 0.0044338668 -389.38332 0 1760100 -389.38332 -389.38332 -3.2071974e-08 -7.7646153e-06 1.1598623e-05 -3.9302232e-06 -389.38332 0 1760200 -389.38332 -389.38332 9.224524e-09 5.6266675e-09 2.8269159e-08 -6.2222545e-09 -389.38332 0 1760296 -389.38332 -389.38332 1.5171241e-10 1.8468699e-10 7.4127184e-10 -4.708216e-10 -389.38332 0 Loop time of 1.43786 on 1 procs for 1332 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382935315 -389.383324203 -389.383324203 Force two-norm initial, final = 0.311601 2.8551e-12 Force max component initial, final = 0.307607 8.93742e-13 Final line search alpha, max atom move = 1 8.93742e-13 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 86.82 Neigh | 0.018204 | 0.018204 | 0.018204 | 0.0 | 1.27 Comm | 0.040496 | 0.040496 | 0.040496 | 0.0 | 2.82 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.10 Other | | 0.1291 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1760296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760296 -389.3819 -389.3819 71.930773 -13.871468 27.018682 202.64511 -389.3819 0 1760300 -389.38195 -389.38195 -31.076639 -90.304415 -53.053777 50.128275 -389.38195 0 1760400 -389.38212 -389.38212 -0.19618755 -0.18969658 0.007482808 -0.40634886 -389.38212 0 1760500 -389.38212 -389.38212 -0.0016909667 0.0085200404 -0.011413539 -0.0021794014 -389.38212 0 1760598 -389.38212 -389.38212 -0.017780264 -0.022327544 -0.018710592 -0.012302655 -389.38212 0 Loop time of 0.341072 on 1 procs for 302 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381899967 -389.38212415 -389.38212415 Force two-norm initial, final = 0.248414 3.81513e-05 Force max component initial, final = 0.244301 2.69225e-05 Final line search alpha, max atom move = 1 2.69225e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27746 | 0.27746 | 0.27746 | 0.0 | 81.35 Neigh | 0.02432 | 0.02432 | 0.02432 | 0.0 | 7.13 Comm | 0.010483 | 0.010483 | 0.010483 | 0.0 | 3.07 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.09 Other | | 0.02845 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1760598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760598 -389.38829 -389.38829 43.433706 -41.228448 24.249607 147.27996 -389.38829 0 1760600 -389.38831 -389.38831 -6.7783096 -1.9334932 -4.8786043 -13.522831 -389.38831 0 1760700 -389.38842 -389.38842 -0.66186163 -0.48055864 -1.3893491 -0.11567712 -389.38842 0 1760800 -389.38843 -389.38843 -0.78729252 -0.22284099 -1.3942112 -0.74482533 -389.38843 0 1760900 -389.38843 -389.38843 -0.99488414 -0.86538984 -1.65597 -0.46329256 -389.38843 0 1761000 -389.38843 -389.38843 -0.71245589 -0.60361256 -0.48221041 -1.0515447 -389.38843 0 1761100 -389.38843 -389.38843 -0.050972153 -0.055781617 -0.049323741 -0.0478111 -389.38843 0 1761200 -389.38843 -389.38843 -0.063504096 -0.086146107 -0.13371276 0.029346578 -389.38843 0 1761214 -389.38843 -389.38843 -0.062856149 -0.10659579 -0.040364724 -0.041607936 -389.38843 0 Loop time of 0.666894 on 1 procs for 616 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 = -389.388285836 -389.38842733 -389.38842733 Force two-norm initial, final = 0.18934 0.000158045 Force max component initial, final = 0.177576 0.000128546 Final line search alpha, max atom move = 1 0.000128546 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5661 | 0.5661 | 0.5661 | 0.0 | 84.89 Neigh | 0.022356 | 0.022356 | 0.022356 | 0.0 | 3.35 Comm | 0.019396 | 0.019396 | 0.019396 | 0.0 | 2.91 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.10 Other | | 0.05827 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1761214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761214 -389.40035 -389.40035 17.059079 -64.08367 21.291952 93.968954 -389.40035 0 1761300 -389.40047 -389.40047 -2.0604058 -1.6867722 -2.8164103 -1.6780349 -389.40047 0 1761400 -389.40047 -389.40047 -1.0814343 -1.0049718 -1.4630208 -0.77631025 -389.40047 0 1761500 -389.40047 -389.40047 -1.0573572 -0.70638458 -1.5295277 -0.93615936 -389.40047 0 1761600 -389.40047 -389.40047 -0.016505137 0.04478611 0.020878699 -0.11518022 -389.40047 0 1761700 -389.40047 -389.40047 0.046992569 0.0093302119 0.037576224 0.094071272 -389.40047 0 1761800 -389.40047 -389.40047 -0.0029496473 -0.0018763133 0.011652526 -0.018625154 -389.40047 0 1761900 -389.40047 -389.40047 0.0010158522 0.00028911996 -0.00073698585 0.0034954226 -389.40047 0 1762000 -389.40047 -389.40047 -4.1489504e-07 -4.9333042e-06 -6.7510624e-07 4.3637253e-06 -389.40047 0 1762100 -389.40047 -389.40047 -1.1384235e-07 -1.1773639e-07 -1.0397063e-07 -1.1982002e-07 -389.40047 0 1762200 -389.40047 -389.40047 1.5192972e-09 1.7733532e-09 1.3348105e-09 1.4497279e-09 -389.40047 0 1762214 -389.40047 -389.40047 4.5923249e-10 -2.3446427e-09 2.4332373e-10 3.4790164e-09 -389.40047 0 Loop time of 1.0804 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 = -389.40035271 -389.400474295 -389.400474295 Force two-norm initial, final = 0.144628 5.91342e-12 Force max component initial, final = 0.113307 4.19453e-12 Final line search alpha, max atom move = 1 4.19453e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9427 | 0.9427 | 0.9427 | 0.0 | 87.26 Neigh | 0.00634 | 0.00634 | 0.00634 | 0.0 | 0.59 Comm | 0.030752 | 0.030752 | 0.030752 | 0.0 | 2.85 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.10 Other | | 0.09929 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1762214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762214 -389.41574 -389.41574 -3.7530228 -78.444955 19.734364 47.451523 -389.41574 0 1762300 -389.41586 -389.41586 0.036845158 -0.2288628 0.37795635 -0.038558076 -389.41586 0 1762400 -389.41586 -389.41586 -0.057891746 -0.14538725 0.077330361 -0.10561835 -389.41586 0 1762500 -389.41586 -389.41586 0.21409499 0.19406667 0.26859703 0.17962126 -389.41586 0 1762600 -389.41586 -389.41586 3.7257683e-05 0.0079840023 0.0001890265 -0.0080612557 -389.41586 0 1762637 -389.41586 -389.41586 0.043416046 0.04780495 0.057209928 0.02523326 -389.41586 0 Loop time of 0.454656 on 1 procs for 423 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 = -389.415737003 -389.415859696 -389.415859696 Force two-norm initial, final = 0.12029 9.52021e-05 Force max component initial, final = 0.0945904 6.89808e-05 Final line search alpha, max atom move = 1 6.89808e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39703 | 0.39703 | 0.39703 | 0.0 | 87.33 Neigh | 0.0028145 | 0.0028145 | 0.0028145 | 0.0 | 0.62 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 2.78 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.10 Other | | 0.0416 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762637 -389.43137 -389.43137 -16.476316 -82.475958 21.610648 11.436361 -389.43137 0 1762700 -389.43148 -389.43148 0.034035087 -0.12118079 0.33693184 -0.11364579 -389.43148 0 1762800 -389.43148 -389.43148 0.0084522494 0.0070386146 0.010567279 0.007750855 -389.43148 0 1762900 -389.43148 -389.43148 0.00011428841 -0.00048275924 0.00082474018 8.8430106e-07 -389.43148 0 1763000 -389.43148 -389.43148 0.00028336982 0.00028533251 0.00028243315 0.0002823438 -389.43148 0 1763100 -389.43148 -389.43148 -9.8952293e-08 -1.0193483e-07 -9.2025922e-08 -1.0289613e-07 -389.43148 0 1763115 -389.43148 -389.43148 1.3205526e-08 2.0571381e-08 9.4909966e-09 9.5542e-09 -389.43148 0 Loop time of 0.484593 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431370861 -389.431478502 -389.431478502 Force two-norm initial, final = 0.110478 3.02837e-11 Force max component initial, final = 0.0994501 2.48075e-11 Final line search alpha, max atom move = 1 2.48075e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4235 | 0.4235 | 0.4235 | 0.0 | 87.39 Neigh | 0.0036621 | 0.0036621 | 0.0036621 | 0.0 | 0.76 Comm | 0.013495 | 0.013495 | 0.013495 | 0.0 | 2.78 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.10 Other | | 0.04336 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763115 -389.44359 -389.44359 -18.338662 -74.138322 27.331278 -8.2089413 -389.44359 0 1763200 -389.44365 -389.44365 -0.031210457 -0.12059924 0.13016654 -0.10319866 -389.44365 0 1763300 -389.44365 -389.44365 0.047039062 0.22091302 0.0070279896 -0.086823828 -389.44365 0 1763400 -389.44365 -389.44365 0.0056533727 -0.0084711871 0.030870915 -0.0054396094 -389.44365 0 1763500 -389.44365 -389.44365 0.0008641156 0.0017013376 0.0013661338 -0.00047512461 -389.44365 0 1763600 -389.44365 -389.44365 2.5630483e-07 2.7362206e-06 4.299939e-06 -6.2672451e-06 -389.44365 0 1763700 -389.44365 -389.44365 -4.3611157e-09 -7.5381641e-09 -5.2648767e-09 -2.8030631e-10 -389.44365 0 1763797 -389.44365 -389.44365 1.5079076e-09 -2.3001171e-09 -2.8807967e-09 9.7046367e-09 -389.44365 0 Loop time of 0.714713 on 1 procs for 682 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 = -389.443589291 -389.443652591 -389.443652591 Force two-norm initial, final = 0.099793 1.51937e-11 Force max component initial, final = 0.089394 1.17012e-11 Final line search alpha, max atom move = 1 1.17012e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62913 | 0.62913 | 0.62913 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019799 | 0.019799 | 0.019799 | 0.0 | 2.77 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.06498 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763797 -389.44848 -389.44848 -8.6875665 -54.767728 37.201857 -8.4968288 -389.44848 0 1763800 -389.44848 -389.44848 4.1838625 21.548694 -13.008529 4.0114227 -389.44848 0 1763900 -389.44849 -389.44849 -0.34488837 -0.36908298 -0.31074078 -0.35484135 -389.44849 0 1764000 -389.44849 -389.44849 -0.072523895 -0.11276648 -0.070087757 -0.03471745 -389.44849 0 1764100 -389.44849 -389.44849 -0.069712458 -0.088096889 -0.026221798 -0.094818687 -389.44849 0 1764200 -389.44849 -389.44849 0.0011903734 0.0021627044 0.0023134612 -0.00090504543 -389.44849 0 1764300 -389.44849 -389.44849 1.0822476e-07 3.7087566e-07 1.4778411e-07 -1.9398549e-07 -389.44849 0 1764400 -389.44849 -389.44849 -8.3589867e-08 -1.0993183e-07 -7.7094592e-08 -6.3743177e-08 -389.44849 0 1764460 -389.44849 -389.44849 -7.0397929e-09 -2.3824357e-09 -1.044741e-08 -8.2895328e-09 -389.44849 0 Loop time of 0.709063 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448477158 -389.448490379 -389.448490379 Force two-norm initial, final = 0.081189 1.70051e-11 Force max component initial, final = 0.0660355 1.25958e-11 Final line search alpha, max atom move = 1 1.25958e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62375 | 0.62375 | 0.62375 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 2.78 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.09 Other | | 0.06475 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764460 -389.4423 -389.4423 10.957445 -29.124171 51.339411 10.657095 -389.4423 0 1764500 -389.44232 -389.44232 0.3547892 0.49822125 0.3050311 0.26111525 -389.44232 0 1764600 -389.44232 -389.44232 -0.062724832 -0.061630812 -0.062943536 -0.06360015 -389.44232 0 1764700 -389.44232 -389.44232 7.2062333e-05 0.00021225385 -6.5225178e-05 6.9158325e-05 -389.44232 0 1764800 -389.44232 -389.44232 4.139507e-08 1.6471666e-06 -2.0007411e-06 4.7775968e-07 -389.44232 0 1764900 -389.44232 -389.44232 -1.0506391e-08 -2.1412718e-08 -3.823756e-09 -6.2826989e-09 -389.44232 0 1765000 -389.44232 -389.44232 8.0977026e-09 7.6820556e-09 7.4038578e-09 9.2071943e-09 -389.44232 0 1765087 -389.44232 -389.44232 4.3527918e-10 3.0490261e-10 2.2898934e-10 7.7194558e-10 -389.44232 0 Loop time of 0.654548 on 1 procs for 627 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442302076 -389.442319934 -389.442319934 Force two-norm initial, final = 0.0735668 1.52328e-12 Force max component initial, final = 0.061901 9.30762e-13 Final line search alpha, max atom move = 1 9.30762e-13 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57602 | 0.57602 | 0.57602 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 2.77 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.05963 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765087 -389.42203 -389.42203 38.363021 -3.1530666 69.614129 48.628002 -389.42203 0 1765100 -389.42219 -389.42219 -7.2070342 15.102305 -40.795323 4.0719148 -389.42219 0 1765200 -389.4222 -389.4222 -1.3343315 -1.1978094 -1.1029663 -1.7022186 -389.4222 0 1765300 -389.4222 -389.4222 -0.37023539 -0.060364949 -0.54502831 -0.50531289 -389.4222 0 1765400 -389.4222 -389.4222 -0.32430477 -0.60402539 -0.32354694 -0.045341985 -389.4222 0 1765500 -389.4222 -389.4222 0.0019015277 0.0031147679 -0.00020545554 0.0027952709 -389.4222 0 1765600 -389.4222 -389.4222 -0.0015289193 -0.00320953 -0.0018718801 0.00049465228 -389.4222 0 1765700 -389.4222 -389.4222 -3.7009566e-05 1.7225834e-05 -2.2585045e-05 -0.00010566949 -389.4222 0 1765800 -389.4222 -389.4222 -6.7803688e-09 -3.0794291e-08 -7.0436311e-08 8.0889495e-08 -389.4222 0 1765890 -389.4222 -389.4222 -1.5180047e-10 2.5734167e-09 -2.7731571e-09 -2.5566099e-10 -389.4222 0 Loop time of 0.838782 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422032171 -389.422198698 -389.422198698 Force two-norm initial, final = 0.111361 1.15249e-11 Force max component initial, final = 0.0839367 3.34364e-12 Final line search alpha, max atom move = 1 3.34364e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73707 | 0.73707 | 0.73707 | 0.0 | 87.87 Neigh | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.24 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 2.75 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.10 Other | | 0.07559 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1765890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765890 -389.38588 -389.38588 70.513441 16.200956 91.356123 103.98325 -389.38588 0 1765900 -389.38638 -389.38638 -2.2530634 45.427131 -42.211308 -9.9750126 -389.38638 0 1766000 -389.38645 -389.38645 -0.66791771 -2.5431784 -1.5702348 2.1096601 -389.38645 0 1766100 -389.38645 -389.38645 0.20246092 0.15291217 0.049414606 0.40505599 -389.38645 0 1766200 -389.38645 -389.38645 -1.4510776e-05 -0.0039365226 0.0099502703 -0.00605728 -389.38645 0 1766300 -389.38645 -389.38645 0.00028425087 0.00028748526 0.00028093461 0.00028433275 -389.38645 0 1766400 -389.38645 -389.38645 2.092542e-08 2.4602238e-08 1.9633086e-08 1.8540937e-08 -389.38645 0 1766402 -389.38645 -389.38645 1.2564331e-08 -9.8893915e-08 5.7481472e-08 7.9105435e-08 -389.38645 0 Loop time of 0.579625 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 = -389.385883009 -389.386453223 -389.386453223 Force two-norm initial, final = 0.185417 1.69176e-10 Force max component initial, final = 0.125385 1.19273e-10 Final line search alpha, max atom move = 1 1.19273e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49331 | 0.49331 | 0.49331 | 0.0 | 85.11 Neigh | 0.017092 | 0.017092 | 0.017092 | 0.0 | 2.95 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.92 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.05161 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1766402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766402 -389.33382 -389.33382 106.54168 27.455547 115.40018 176.76932 -389.33382 0 1766500 -389.33517 -389.33517 -2.6824808 -2.6672132 -3.5591845 -1.8210446 -389.33517 0 1766600 -389.33517 -389.33517 -1.3492132 -0.74011127 -1.1892152 -2.118313 -389.33517 0 1766700 -389.33517 -389.33517 -1.1670014 -1.4355409 -0.82399628 -1.2414671 -389.33517 0 1766800 -389.33518 -389.33518 -2.4515761 -0.83010486 -4.0599126 -2.4647109 -389.33518 0 1766900 -389.33518 -389.33518 0.047563428 0.045800013 0.015222995 0.081667277 -389.33518 0 1767000 -389.33518 -389.33518 0.0050061743 -0.016947969 0.0064467544 0.025519738 -389.33518 0 1767100 -389.33518 -389.33518 0.0031742596 0.002197018 -0.0018594355 0.0091851961 -389.33518 0 1767200 -389.33518 -389.33518 1.0268176e-06 -2.022763e-06 3.3629024e-06 1.7403134e-06 -389.33518 0 1767300 -389.33518 -389.33518 2.6570573e-09 7.5680614e-10 3.7373968e-09 3.4769689e-09 -389.33518 0 1767348 -389.33518 -389.33518 1.0483054e-08 2.7925434e-08 -6.1477199e-09 9.671448e-09 -389.33518 0 Loop time of 1.06944 on 1 procs for 946 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333817822 -389.335179279 -389.335179279 Force two-norm initial, final = 0.28177 3.8168e-11 Force max component initial, final = 0.213179 3.36888e-11 Final line search alpha, max atom move = 1 3.36888e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91776 | 0.91776 | 0.91776 | 0.0 | 85.82 Neigh | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.06 Comm | 0.031189 | 0.031189 | 0.031189 | 0.0 | 2.92 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.10 Other | | 0.09727 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1767348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767348 -389.2681 -389.2681 154.06123 52.607278 140.75606 268.82034 -389.2681 0 1767400 -389.27073 -389.27073 5.880618 8.7599669 -6.4079457 15.289833 -389.27073 0 1767500 -389.27082 -389.27082 0.0091496643 -0.043891466 -0.11336572 0.18470618 -389.27082 0 1767600 -389.27082 -389.27082 -0.31315041 -0.57549347 -0.13364091 -0.23031685 -389.27082 0 1767700 -389.27082 -389.27082 -0.0026137541 -0.0018530989 0.00032249369 -0.0063106572 -389.27082 0 1767800 -389.27082 -389.27082 -2.9200199e-07 -5.1349988e-07 -4.540203e-07 9.1514229e-08 -389.27082 0 1767900 -389.27082 -389.27082 1.437619e-08 4.4862993e-09 2.035718e-08 1.8285092e-08 -389.27082 0 1767991 -389.27082 -389.27082 1.385549e-09 4.2783799e-09 -2.8207319e-12 -1.1891211e-10 -389.27082 0 Loop time of 0.751082 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268103397 -389.27082274 -389.27082274 Force two-norm initial, final = 0.402839 7.80042e-12 Force max component initial, final = 0.324258 5.16326e-12 Final line search alpha, max atom move = 1 5.16326e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63445 | 0.63445 | 0.63445 | 0.0 | 84.47 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 3.64 Comm | 0.022012 | 0.022012 | 0.022012 | 0.0 | 2.93 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06649 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1767991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767991 -389.19395 -389.19395 212.40695 98.074306 165.09552 374.05102 -389.19395 0 1768000 -389.19754 -389.19754 -174.69416 85.529885 -269.46162 -340.15074 -389.19754 0 1768100 -389.19869 -389.19869 -7.6728395 -15.193492 -0.69297511 -7.1320519 -389.19869 0 1768200 -389.19872 -389.19872 -0.2968019 -0.1802174 -0.74265863 0.032470329 -389.19872 0 1768300 -389.19872 -389.19872 0.27920165 0.35684174 0.54885836 -0.068095137 -389.19872 0 1768400 -389.19872 -389.19872 -0.018180413 -0.018409365 -0.011059792 -0.025072082 -389.19872 0 1768500 -389.19872 -389.19872 -0.00010705993 -0.00015118754 -0.00011896072 -5.1031543e-05 -389.19872 0 1768537 -389.19872 -389.19872 6.549961e-05 5.0458289e-05 0.00010520467 4.0835872e-05 -389.19872 0 Loop time of 0.620352 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19395077 -389.198722281 -389.198722281 Force two-norm initial, final = 0.543328 1.57788e-07 Force max component initial, final = 0.451334 1.26975e-07 Final line search alpha, max atom move = 1 1.26975e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5028 | 0.5028 | 0.5028 | 0.0 | 81.05 Neigh | 0.046335 | 0.046335 | 0.046335 | 0.0 | 7.47 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 3.08 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.09 Other | | 0.05142 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 1768537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768537 -389.11958 -389.11958 275.15845 159.31317 184.72613 481.43604 -389.11958 0 1768600 -389.12685 -389.12685 -20.619548 19.141805 -42.201951 -38.798498 -389.12685 0 1768700 -389.12701 -389.12701 -0.38445296 -0.69126237 -0.095447882 -0.36664863 -389.12701 0 1768800 -389.12701 -389.12701 -0.43450938 -0.78142852 -0.72220121 0.2001016 -389.12701 0 1768900 -389.12701 -389.12701 -0.055964281 -0.33789956 0.10232014 0.067686574 -389.12701 0 1769000 -389.12701 -389.12701 -0.0047555807 0.0068599333 -0.09735495 0.076228274 -389.12701 0 1769100 -389.12701 -389.12701 0.15662933 -0.18948596 0.19891111 0.46046285 -389.12701 0 1769200 -389.12701 -389.12701 -0.0052640456 -0.0027412133 -0.0020090815 -0.011041842 -389.12701 0 1769300 -389.12701 -389.12701 3.526592e-05 0.00024576889 -0.00012058708 -1.9384049e-05 -389.12701 0 1769400 -389.12701 -389.12701 7.4955391e-06 1.2902182e-05 4.5446783e-06 5.0397567e-06 -389.12701 0 1769500 -389.12701 -389.12701 -2.2622444e-09 8.707223e-09 7.5974072e-10 -1.6253697e-08 -389.12701 0 1769600 -389.12701 -389.12701 -4.1152184e-09 -4.2313948e-09 -4.4476629e-09 -3.6665974e-09 -389.12701 0 1769601 -389.12701 -389.12701 9.756509e-10 1.851187e-09 1.8716765e-09 -7.9591087e-10 -389.12701 0 Loop time of 1.19962 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119578452 -389.127011025 -389.127011025 Force two-norm initial, final = 0.69002 5.60756e-12 Force max component initial, final = 0.58118 2.26048e-12 Final line search alpha, max atom move = 1 2.26048e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0054 | 1.0054 | 1.0054 | 0.0 | 83.81 Neigh | 0.053279 | 0.053279 | 0.053279 | 0.0 | 4.44 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 2.96 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.10 Other | | 0.1041 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1769601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769601 -389.0552 -389.0552 333.55629 229.56748 195.11722 575.98418 -389.0552 0 1769700 -389.0653 -389.0653 -2.3190729 0.52195612 -4.0420209 -3.4371539 -389.0653 0 1769800 -389.06537 -389.06537 -0.10883954 1.2099473 0.040608263 -1.5770741 -389.06537 0 1769900 -389.06537 -389.06537 1.2063599 0.46528798 0.64127141 2.5125204 -389.06537 0 1770000 -389.06537 -389.06537 -0.16389272 -0.16776448 -0.15151028 -0.17240339 -389.06537 0 1770100 -389.06537 -389.06537 -0.30240198 -0.37354464 -0.26333227 -0.27032904 -389.06537 0 1770200 -389.06537 -389.06537 -0.03767308 -0.11903517 -0.048561595 0.05457753 -389.06537 0 1770300 -389.06537 -389.06537 -0.0098283214 -0.011920283 -0.00421241 -0.013352272 -389.06537 0 1770400 -389.06537 -389.06537 -2.217067e-06 -0.00013629107 0.00010245188 2.7187989e-05 -389.06537 0 1770500 -389.06537 -389.06537 8.0347191e-09 3.5756005e-07 -1.1464191e-07 -2.1881398e-07 -389.06537 0 1770596 -389.06537 -389.06537 7.6124465e-10 1.0183572e-09 5.141591e-10 7.5121765e-10 -389.06537 0 Loop time of 1.15402 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 = -389.055196228 -389.065367206 -389.065367206 Force two-norm initial, final = 0.82356 2.14804e-12 Force max component initial, final = 0.695768 1.23129e-12 Final line search alpha, max atom move = 1 1.23129e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97396 | 0.97396 | 0.97396 | 0.0 | 84.40 Neigh | 0.043163 | 0.043163 | 0.043163 | 0.0 | 3.74 Comm | 0.033847 | 0.033847 | 0.033847 | 0.0 | 2.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.09 Other | | 0.1018 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 89 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 : 1770596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770596 -389.01035 -389.01035 375.99912 297.14802 192.017 638.83234 -389.01035 0 1770600 -389.0137 -389.0137 -143.91211 -579.25721 -688.43674 835.95762 -389.0137 0 1770700 -389.02207 -389.02207 44.810758 38.294245 3.367884 92.770144 -389.02207 0 1770800 -389.02221 -389.02221 0.0022590176 0.13856282 -0.080796034 -0.050989732 -389.02221 0 1770900 -389.02221 -389.02221 -0.0011539678 0.0047365742 -0.016056737 0.0078582593 -389.02221 0 1771000 -389.02221 -389.02221 0.0084205644 0.01553345 0.0065858823 0.003142361 -389.02221 0 1771100 -389.02221 -389.02221 0.00025079366 0.00034239941 0.0002155001 0.00019448147 -389.02221 0 1771200 -389.02221 -389.02221 2.8388431e-07 2.7380847e-07 2.6895974e-07 3.088847e-07 -389.02221 0 1771300 -389.02221 -389.02221 1.0885047e-08 1.8525424e-08 5.7146741e-08 -4.3017024e-08 -389.02221 0 1771376 -389.02221 -389.02221 6.7523514e-09 -5.2483359e-09 1.6944849e-08 8.5605414e-09 -389.02221 0 Loop time of 0.938722 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 = -389.010354017 -389.022213169 -389.022213169 Force two-norm initial, final = 0.918191 2.59541e-11 Force max component initial, final = 0.772323 2.05045e-11 Final line search alpha, max atom move = 1 2.05045e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76081 | 0.76081 | 0.76081 | 0.0 | 81.05 Neigh | 0.065985 | 0.065985 | 0.065985 | 0.0 | 7.03 Comm | 0.029327 | 0.029327 | 0.029327 | 0.0 | 3.12 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.08156 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771376 -388.98985 -388.98985 390.68194 345.85132 173.88029 652.31421 -388.98985 0 1771400 -388.99957 -388.99957 36.591873 24.063336 -18.589539 104.30182 -388.99957 0 1771500 -389.00114 -389.00114 3.0863687 -2.1027026 4.6162518 6.7455568 -389.00114 0 1771600 -389.00121 -389.00121 -1.6473497 -2.0007676 -0.89385209 -2.0474295 -389.00121 0 1771700 -389.00121 -389.00121 -0.78716132 -0.87578609 -0.64487476 -0.8408231 -389.00121 0 1771800 -389.00121 -389.00121 -0.008018298 0.1188087 -0.039913952 -0.10294964 -389.00121 0 1771900 -389.00121 -389.00121 -0.0023590147 -0.0085245528 0.0052249454 -0.0037774368 -389.00121 0 1772000 -389.00121 -389.00121 -1.0589894e-05 -1.2558843e-05 -1.0905624e-05 -8.3052137e-06 -389.00121 0 1772100 -389.00121 -389.00121 -2.0176092e-09 -4.8367294e-09 -7.5733254e-09 6.3572272e-09 -389.00121 0 1772173 -389.00121 -389.00121 1.0688209e-09 1.0304223e-09 4.3753185e-10 1.7385085e-09 -389.00121 0 Loop time of 0.910983 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989850243 -389.001213809 -389.001213809 Force two-norm initial, final = 0.947809 6.32865e-12 Force max component initial, final = 0.789364 2.10382e-12 Final line search alpha, max atom move = 1 2.10382e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74317 | 0.74317 | 0.74317 | 0.0 | 81.58 Neigh | 0.061603 | 0.061603 | 0.061603 | 0.0 | 6.76 Comm | 0.027862 | 0.027862 | 0.027862 | 0.0 | 3.06 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.07735 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 118 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 : 1772173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772173 -388.99102 -388.99102 372.51025 362.19566 144.09457 611.24052 -388.99102 0 1772200 -388.99887 -388.99887 28.976942 31.468617 30.143474 25.318734 -388.99887 0 1772300 -388.99985 -388.99985 -2.266048 5.0988357 -10.485529 -1.4114511 -388.99985 0 1772400 -388.99987 -388.99987 1.6081005 2.3944071 1.0879185 1.3419758 -388.99987 0 1772500 -388.99987 -388.99987 0.23589936 0.30771447 0.20286025 0.19712338 -388.99987 0 1772600 -388.99987 -388.99987 0.0090557184 0.010603806 0.0083698471 0.0081935019 -388.99987 0 1772622 -388.99987 -388.99987 -0.00019707202 -0.00092949059 -8.4654947e-05 0.00042292947 -388.99987 0 Loop time of 0.539832 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991016776 -388.999869575 -388.999869575 Force two-norm initial, final = 0.901469 2.32297e-06 Force max component initial, final = 0.740354 1.12652e-06 Final line search alpha, max atom move = 1 1.12652e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43987 | 0.43987 | 0.43987 | 0.0 | 81.48 Neigh | 0.035861 | 0.035861 | 0.035861 | 0.0 | 6.64 Comm | 0.016656 | 0.016656 | 0.016656 | 0.0 | 3.09 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.04685 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1772622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772622 -389.00596 -389.00596 326.84671 343.41974 109.28984 527.83056 -389.00596 0 1772700 -389.01156 -389.01156 22.260153 18.932302 41.235827 6.6123289 -389.01156 0 1772800 -389.01171 -389.01171 -0.12306836 0.092575403 -0.22880501 -0.23297548 -389.01171 0 1772900 -389.01171 -389.01171 -0.047388651 -0.028465799 0.031881987 -0.14558214 -389.01171 0 1773000 -389.01171 -389.01171 -0.00097577925 -0.0096304548 0.0068906063 -0.00018748934 -389.01171 0 1773100 -389.01171 -389.01171 9.3719071e-06 2.864414e-06 -1.6180508e-05 4.1431816e-05 -389.01171 0 1773102 -389.01171 -389.01171 0.00024999227 9.5610922e-05 0.00079415154 -0.00013978566 -389.01171 0 Loop time of 0.58881 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005959947 -389.011713942 -389.011713942 Force two-norm initial, final = 0.791894 9.96707e-07 Force max component initial, final = 0.639851 9.63517e-07 Final line search alpha, max atom move = 1 9.63517e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47252 | 0.47252 | 0.47252 | 0.0 | 80.25 Neigh | 0.045193 | 0.045193 | 0.045193 | 0.0 | 7.68 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 3.18 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.09 Other | | 0.05172 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1773102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773102 -389.02639 -389.02639 263.7858 296.01771 74.902648 420.43703 -389.02639 0 1773200 -389.02956 -389.02956 25.179311 -16.470757 43.335443 48.673245 -389.02956 0 1773300 -389.02959 -389.02959 -0.62726181 -0.93119807 -0.28729075 -0.66329661 -389.02959 0 1773400 -389.02959 -389.02959 -0.68365474 -0.9262864 -0.42490135 -0.69977647 -389.02959 0 1773500 -389.02959 -389.02959 -0.16873899 -0.1524041 -0.15065985 -0.20315301 -389.02959 0 1773600 -389.02959 -389.02959 -0.04297723 -0.034294859 -0.057070616 -0.037566215 -389.02959 0 1773700 -389.02959 -389.02959 -0.00305902 -0.0011607833 -0.0029841215 -0.0050321553 -389.02959 0 1773800 -389.02959 -389.02959 -0.00011582111 -6.6462078e-06 -0.00034538387 4.5667451e-06 -389.02959 0 1773818 -389.02959 -389.02959 -0.00019781706 -0.0001935106 -0.00020562266 -0.00019431794 -389.02959 0 Loop time of 0.802095 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026388161 -389.029593919 -389.029593919 Force two-norm initial, final = 0.642217 4.92171e-07 Force max component initial, final = 0.509996 2.49588e-07 Final line search alpha, max atom move = 1 2.49588e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67146 | 0.67146 | 0.67146 | 0.0 | 83.71 Neigh | 0.03458 | 0.03458 | 0.03458 | 0.0 | 4.31 Comm | 0.023922 | 0.023922 | 0.023922 | 0.0 | 2.98 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.10 Other | | 0.0712 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 66 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 : 1773818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773818 -389.04598 -389.04598 191.81818 229.7827 43.695067 301.97676 -389.04598 0 1773900 -389.04746 -389.04746 0.62799591 -0.79822669 2.1469304 0.53528402 -389.04746 0 1774000 -389.04748 -389.04748 1.2062143 0.81345787 -0.15770434 2.9628894 -389.04748 0 1774100 -389.04748 -389.04748 0.74007436 0.22637464 1.222278 0.77157041 -389.04748 0 1774200 -389.04748 -389.04748 0.051766251 -0.35601593 0.23448722 0.27682746 -389.04748 0 1774300 -389.04748 -389.04748 0.018768742 0.016490353 0.020148495 0.019667378 -389.04748 0 1774400 -389.04748 -389.04748 0.00050985069 0.00018869839 0.00083589643 0.00050495726 -389.04748 0 1774500 -389.04748 -389.04748 2.6035183e-06 3.1785968e-06 2.0641045e-06 2.5678534e-06 -389.04748 0 1774600 -389.04748 -389.04748 -4.9011599e-07 -4.5265028e-07 -5.5753774e-07 -4.6015996e-07 -389.04748 0 1774673 -389.04748 -389.04748 3.0982028e-09 3.665139e-09 7.0141218e-09 -1.3846524e-09 -389.04748 0 Loop time of 0.954526 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045980842 -389.047481987 -389.047481987 Force two-norm initial, final = 0.471351 1.32489e-11 Force max component initial, final = 0.366475 8.51622e-12 Final line search alpha, max atom move = 1 8.51622e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80817 | 0.80817 | 0.80817 | 0.0 | 84.67 Neigh | 0.032053 | 0.032053 | 0.032053 | 0.0 | 3.36 Comm | 0.028039 | 0.028039 | 0.028039 | 0.0 | 2.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.10 Other | | 0.08517 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19367 ave 19367 max 19367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19367 Ave neighs/atom = 166.957 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 : 1774673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774673 -389.06041 -389.06041 118.74402 155.19532 16.624949 184.41178 -389.06041 0 1774700 -389.06088 -389.06088 1.0805616 4.2359612 0.95865607 -1.9529325 -389.06088 0 1774800 -389.06095 -389.06095 1.3672118 2.8546915 0.70567526 0.54126861 -389.06095 0 1774900 -389.06095 -389.06095 0.38990471 0.85024654 0.16296423 0.15650336 -389.06095 0 1775000 -389.06095 -389.06095 0.89635726 0.97375643 0.55446244 1.1608529 -389.06095 0 1775100 -389.06095 -389.06095 -0.0021069773 0.00010714452 -0.00079560306 -0.0056324734 -389.06095 0 1775200 -389.06095 -389.06095 0.00059141043 0.0010584062 0.00059616967 0.00011965547 -389.06095 0 1775239 -389.06095 -389.06095 0.00048419939 0.00079193326 0.0023118388 -0.0016511739 -389.06095 0 Loop time of 0.659228 on 1 procs for 566 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 = -389.060413045 -389.060947872 -389.060947872 Force two-norm initial, final = 0.297794 3.60189e-06 Force max component initial, final = 0.22387 2.80732e-06 Final line search alpha, max atom move = 1 2.80732e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55683 | 0.55683 | 0.55683 | 0.0 | 84.47 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 3.36 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 2.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.05995 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 Neighbor list builds = 43 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 : 1775239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775239 -389.06714 -389.06714 49.753952 79.788127 -6.9615121 76.435241 -389.06714 0 1775300 -389.06723 -389.06723 3.3900983 4.8333241 2.3286711 3.0082996 -389.06723 0 1775400 -389.06723 -389.06723 0.28666189 0.29065797 0.24758889 0.32173882 -389.06723 0 1775500 -389.06723 -389.06723 -0.041708367 -0.13446345 -0.05140623 0.060744576 -389.06723 0 1775600 -389.06723 -389.06723 -0.012743375 -0.02838437 -0.021113527 0.011267772 -389.06723 0 1775700 -389.06723 -389.06723 4.0786374e-05 0.00041618015 -9.2161952e-05 -0.00020165908 -389.06723 0 1775800 -389.06723 -389.06723 -2.79498e-05 -3.5999938e-05 1.9558531e-05 -6.7407992e-05 -389.06723 0 1775900 -389.06723 -389.06723 2.6948115e-08 -6.1244178e-08 2.1650185e-08 1.2043834e-07 -389.06723 0 1775995 -389.06723 -389.06723 1.0370283e-09 2.2755335e-09 -2.1383369e-09 2.9738883e-09 -389.06723 0 Loop time of 0.817038 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.067138431 -389.06723047 -389.06723047 Force two-norm initial, final = 0.136097 1.277e-11 Force max component initial, final = 0.0968783 3.61091e-12 Final line search alpha, max atom move = 1 3.61091e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70594 | 0.70594 | 0.70594 | 0.0 | 86.40 Neigh | 0.012548 | 0.012548 | 0.012548 | 0.0 | 1.54 Comm | 0.023354 | 0.023354 | 0.023354 | 0.0 | 2.86 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.07421 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1775995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775995 -389.06507 -389.06507 -16.594625 4.4061993 -28.787306 -25.402768 -389.06507 0 1776000 -389.06507 -389.06507 8.8288509 -16.078252 37.878599 4.6862066 -389.06507 0 1776100 -389.06508 -389.06508 0.18191777 -0.028979885 0.13312477 0.44160842 -389.06508 0 1776200 -389.06508 -389.06508 0.09050412 0.16564306 0.12254827 -0.016678972 -389.06508 0 1776300 -389.06508 -389.06508 0.067310992 0.020925594 0.093250424 0.08775696 -389.06508 0 1776400 -389.06508 -389.06508 0.00034164719 0.00011469175 -0.00025773908 0.0011679889 -389.06508 0 1776500 -389.06508 -389.06508 6.1646021e-05 5.7281736e-05 5.9913186e-05 6.774314e-05 -389.06508 0 1776590 -389.06508 -389.06508 -1.879905e-07 -2.2318765e-07 -2.2533027e-07 -1.1545356e-07 -389.06508 0 Loop time of 0.606945 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065068316 -389.065078702 -389.065078702 Force two-norm initial, final = 0.0474539 4.15677e-10 Force max component initial, final = 0.034956 2.73616e-10 Final line search alpha, max atom move = 1 2.73616e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5304 | 0.5304 | 0.5304 | 0.0 | 87.39 Neigh | 0.0031612 | 0.0031612 | 0.0031612 | 0.0 | 0.52 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 2.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.10 Other | | 0.05552 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776590 -389.0544 -389.0544 -82.276734 -70.783354 -50.574889 -125.47196 -389.0544 0 1776600 -389.05459 -389.05459 -31.730786 -19.866218 -39.854387 -35.471752 -389.05459 0 1776700 -389.05465 -389.05465 -0.0063146419 0.28194839 0.37498146 -0.67587378 -389.05465 0 1776800 -389.05465 -389.05465 0.0052221345 -0.0039079944 0.034415217 -0.014840819 -389.05465 0 1776900 -389.05465 -389.05465 -0.00030979699 0.00017005799 -0.00056577524 -0.00053367372 -389.05465 0 1777000 -389.05465 -389.05465 1.4349955e-05 1.4439877e-05 1.4860328e-05 1.374966e-05 -389.05465 0 1777078 -389.05465 -389.05465 3.5588522e-09 1.7631441e-08 -2.9198003e-09 -4.0350841e-09 -389.05465 0 Loop time of 0.533505 on 1 procs for 488 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 = -389.054400815 -389.054649267 -389.054649267 Force two-norm initial, final = 0.18864 2.36366e-11 Force max component initial, final = 0.152355 2.14068e-11 Final line search alpha, max atom move = 1 2.14068e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45212 | 0.45212 | 0.45212 | 0.0 | 84.75 Neigh | 0.01678 | 0.01678 | 0.01678 | 0.0 | 3.15 Comm | 0.015849 | 0.015849 | 0.015849 | 0.0 | 2.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.04811 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19354 ave 19354 max 19354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19354 Ave neighs/atom = 166.845 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 : 1777078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777078 -389.03668 -389.03668 -149.33412 -145.67937 -74.060612 -228.26238 -389.03668 0 1777100 -389.03744 -389.03744 4.9204031 -8.8238062 56.409115 -32.824099 -389.03744 0 1777200 -389.03755 -389.03755 2.2562002 3.8537883 2.2956784 0.61913393 -389.03755 0 1777300 -389.03755 -389.03755 1.8017398 2.7006207 1.4175023 1.2870965 -389.03755 0 1777400 -389.03755 -389.03755 0.79950062 1.0892315 0.91363876 0.3956316 -389.03755 0 1777500 -389.03756 -389.03756 0.15038265 -0.37491494 0.5585838 0.26747909 -389.03756 0 1777600 -389.03756 -389.03756 0.11578572 0.12383485 0.026182647 0.19733965 -389.03756 0 1777700 -389.03756 -389.03756 0.055592426 0.0046725954 0.13900004 0.023104646 -389.03756 0 1777800 -389.03756 -389.03756 0.0042254769 0.017389518 0.069186811 -0.073899899 -389.03756 0 1777900 -389.03756 -389.03756 2.4728665e-05 6.4348218e-05 -0.00014535286 0.00015519064 -389.03756 0 1778000 -389.03756 -389.03756 3.8561561e-07 6.8518745e-07 6.502607e-07 -1.7860131e-07 -389.03756 0 1778100 -389.03756 -389.03756 -2.5882506e-07 -2.0458011e-07 -3.9978892e-07 -1.7210614e-07 -389.03756 0 1778200 -389.03756 -389.03756 1.5148242e-09 4.2783408e-09 -3.713683e-09 3.9798147e-09 -389.03756 0 1778249 -389.03756 -389.03756 1.4935423e-08 1.3902819e-08 1.6030144e-08 1.4873306e-08 -389.03756 0 Loop time of 1.28264 on 1 procs for 1171 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036679072 -389.037556019 -389.037556019 Force two-norm initial, final = 0.346703 3.17868e-11 Force max component initial, final = 0.277133 1.94564e-11 Final line search alpha, max atom move = 1 1.94564e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1036 | 1.1036 | 1.1036 | 0.0 | 86.04 Neigh | 0.023119 | 0.023119 | 0.023119 | 0.0 | 1.80 Comm | 0.037027 | 0.037027 | 0.037027 | 0.0 | 2.89 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.10 Other | | 0.1173 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 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 : 1778249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778249 -389.015 -389.015 -219.70581 -219.88298 -100.95369 -338.28076 -389.015 0 1778300 -389.01697 -389.01697 30.843481 36.538061 31.288993 24.703389 -389.01697 0 1778400 -389.0171 -389.0171 1.0473477 1.1810686 1.4686008 0.49237372 -389.0171 0 1778500 -389.0171 -389.0171 0.94622755 0.83405071 1.4390865 0.56554546 -389.0171 0 1778600 -389.0171 -389.0171 1.0863819 0.58951159 1.0950669 1.5745671 -389.0171 0 1778700 -389.0171 -389.0171 0.0033684806 -0.027129956 0.016006187 0.021229211 -389.0171 0 1778800 -389.0171 -389.0171 0.00075486288 0.00067975325 -0.00040123946 0.0019860749 -389.0171 0 1778900 -389.0171 -389.0171 0.00033232194 0.00030978214 0.00033658427 0.0003505994 -389.0171 0 1778952 -389.0171 -389.0171 3.2071095e-06 7.7511776e-05 -2.5421459e-05 -4.2468989e-05 -389.0171 0 Loop time of 0.784757 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014996526 -389.017102303 -389.017102303 Force two-norm initial, final = 0.513581 1.8713e-07 Force max component initial, final = 0.410603 9.40553e-08 Final line search alpha, max atom move = 1 9.40553e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65142 | 0.65142 | 0.65142 | 0.0 | 83.01 Neigh | 0.038756 | 0.038756 | 0.038756 | 0.0 | 4.94 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 3.10 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06932 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 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 : 1778952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778952 -388.99444 -388.99444 -292.03214 -288.76192 -131.26837 -456.06614 -388.99444 0 1779000 -388.9985 -388.9985 -2.1703245 -1.3303605 -3.1981212 -1.9824919 -388.9985 0 1779100 -388.99872 -388.99872 0.68085479 0.70559978 0.69128107 0.64568352 -388.99872 0 1779200 -388.99872 -388.99872 -0.47284233 -0.54913026 -0.12579029 -0.74360645 -388.99872 0 1779300 -388.99872 -388.99872 -0.079222207 -0.11436141 0.099414625 -0.22271984 -388.99872 0 1779400 -388.99872 -388.99872 -0.00086433828 0.0016751549 -0.0035146885 -0.00075348119 -388.99872 0 1779500 -388.99872 -388.99872 0.0015315012 0.0047151429 0.0015242695 -0.0016449088 -388.99872 0 1779600 -388.99872 -388.99872 -0.00045922052 -0.00037591718 -0.00068620493 -0.00031553946 -388.99872 0 1779700 -388.99872 -388.99872 1.302872e-06 5.6342995e-06 -1.7405782e-06 1.4894556e-08 -388.99872 0 1779741 -388.99872 -388.99872 -2.215481e-08 2.5350128e-07 -3.2497922e-07 5.013504e-09 -388.99872 0 Loop time of 0.901341 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994438403 -388.998722483 -388.998722483 Force two-norm initial, final = 0.686216 7.11985e-10 Force max component initial, final = 0.553346 3.94018e-10 Final line search alpha, max atom move = 1 3.94018e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7482 | 0.7482 | 0.7482 | 0.0 | 83.01 Neigh | 0.045399 | 0.045399 | 0.045399 | 0.0 | 5.04 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 2.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.0798 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 1779741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779741 -388.98267 -388.98267 -361.31757 -343.25339 -163.23795 -577.46138 -388.98267 0 1779800 -388.99013 -388.99013 -62.724798 -85.367877 -65.613774 -37.192742 -388.99013 0 1779900 -388.99043 -388.99043 -6.4284466 -9.6569619 -2.8325762 -6.7958018 -388.99043 0 1780000 -388.99043 -388.99043 -1.3436803 -2.0107048 -0.35212819 -1.668208 -388.99043 0 1780100 -388.99043 -388.99043 0.044081902 -0.24254141 -0.14910561 0.52389273 -388.99043 0 1780200 -388.99043 -388.99043 -0.21896027 -0.30315632 -0.11326029 -0.2404642 -388.99043 0 1780300 -388.99043 -388.99043 -0.013433604 -0.043852676 0.022987113 -0.01943525 -388.99043 0 1780400 -388.99043 -388.99043 -0.0053004091 -0.01089174 -0.0019950143 -0.0030144732 -388.99043 0 1780500 -388.99043 -388.99043 -9.2241507e-06 1.7309339e-05 -3.4079875e-05 -1.0901916e-05 -388.99043 0 1780575 -388.99043 -388.99043 -4.8799107e-09 -5.3584354e-09 -2.9926599e-09 -6.2886367e-09 -388.99043 0 Loop time of 0.961017 on 1 procs for 834 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 = -388.982671806 -388.990430495 -388.990430495 Force two-norm initial, final = 0.854702 2.91727e-11 Force max component initial, final = 0.700213 7.62537e-12 Final line search alpha, max atom move = 1 7.62537e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79408 | 0.79408 | 0.79408 | 0.0 | 82.63 Neigh | 0.051472 | 0.051472 | 0.051472 | 0.0 | 5.36 Comm | 0.029139 | 0.029139 | 0.029139 | 0.0 | 3.03 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.08522 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 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 : 1780575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780575 -388.99007 -388.99007 -422.08184 -375.37764 -195.04669 -695.82118 -388.99007 0 1780600 -388.99929 -388.99929 194.31944 321.9597 94.777954 166.22066 -388.99929 0 1780700 -389.00232 -389.00232 12.940369 13.013094 12.959555 12.84846 -389.00232 0 1780800 -389.00241 -389.00241 0.97078461 1.10425 0.88589682 0.92220702 -389.00241 0 1780900 -389.00241 -389.00241 0.4232779 -0.19531223 0.94889878 0.51624714 -389.00241 0 1781000 -389.00241 -389.00241 0.00034733698 -0.01520152 0.010552992 0.005690539 -389.00241 0 1781100 -389.00241 -389.00241 -4.448708e-05 0.00010081441 -0.00033688881 0.00010261316 -389.00241 0 1781200 -389.00241 -389.00241 -5.7528599e-07 -6.467831e-07 -3.1838274e-07 -7.6069212e-07 -389.00241 0 1781300 -389.00241 -389.00241 -4.4030665e-08 -3.5803041e-08 -4.1531459e-08 -5.4757495e-08 -389.00241 0 1781345 -389.00241 -389.00241 -2.3801714e-08 -6.1776286e-08 2.1102499e-08 -3.0731355e-08 -389.00241 0 Loop time of 0.864305 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990067873 -389.002410783 -389.002410783 Force two-norm initial, final = 1.00809 8.76285e-11 Force max component initial, final = 0.843015 7.47666e-11 Final line search alpha, max atom move = 1 7.47666e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71143 | 0.71143 | 0.71143 | 0.0 | 82.31 Neigh | 0.051299 | 0.051299 | 0.051299 | 0.0 | 5.94 Comm | 0.026271 | 0.026271 | 0.026271 | 0.0 | 3.04 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.07428 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1781345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781345 -389.02748 -389.02748 -462.30113 -374.99306 -220.87575 -791.03457 -389.02748 0 1781400 -389.04225 -389.04225 -97.484423 -103.85009 -52.256821 -136.34635 -389.04225 0 1781500 -389.04359 -389.04359 -2.8884448 -5.6055589 -5.4071247 2.3473492 -389.04359 0 1781600 -389.04362 -389.04362 -4.5167672 -2.5718239 -6.5395998 -4.4388779 -389.04362 0 1781700 -389.04362 -389.04362 0.59277971 1.4966901 -0.25438661 0.53603566 -389.04362 0 1781800 -389.04362 -389.04362 -0.045013197 0.29376086 -0.19778471 -0.23101574 -389.04362 0 1781900 -389.04362 -389.04362 0.034564647 0.051719111 0.050638527 0.0013363028 -389.04362 0 1782000 -389.04362 -389.04362 -0.0029555043 -0.0022589446 -0.0032962368 -0.0033113314 -389.04362 0 1782100 -389.04362 -389.04362 2.8108189e-06 0.001328251 3.9154553e-06 -0.001323734 -389.04362 0 1782200 -389.04362 -389.04362 1.2504013e-08 4.5348415e-07 -1.6362934e-07 -2.5234277e-07 -389.04362 0 1782205 -389.04362 -389.04362 -1.7928591e-07 -1.4053895e-07 -3.5136146e-07 -4.595731e-08 -389.04362 0 Loop time of 1.00097 on 1 procs for 860 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027483627 -389.043619364 -389.043619364 Force two-norm initial, final = 1.11947 5.00725e-10 Force max component initial, final = 0.95731 4.24668e-10 Final line search alpha, max atom move = 1 4.24668e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82393 | 0.82393 | 0.82393 | 0.0 | 82.31 Neigh | 0.058481 | 0.058481 | 0.058481 | 0.0 | 5.84 Comm | 0.030239 | 0.030239 | 0.030239 | 0.0 | 3.02 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.0872 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782205 -389.09917 -389.09917 -466.59843 -336.16306 -231.10253 -832.52971 -389.09917 0 1782300 -389.11425 -389.11425 -67.448413 -102.37202 -90.839392 -9.1338312 -389.11425 0 1782400 -389.11555 -389.11555 -4.1800177 -0.05701299 -4.583865 -7.8991751 -389.11555 0 1782500 -389.11562 -389.11562 4.8381651 4.71952 3.107533 6.6874421 -389.11562 0 1782600 -389.11562 -389.11562 -0.75700384 -1.0288068 -0.59662886 -0.64557581 -389.11562 0 1782700 -389.11562 -389.11562 -0.005461292 0.018591921 0.014953815 -0.049929612 -389.11562 0 1782729 -389.11562 -389.11562 0.037459941 0.036084015 0.032769337 0.043526471 -389.11562 0 Loop time of 0.660035 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099172158 -389.115618496 -389.115618496 Force two-norm initial, final = 1.15142 9.08764e-05 Force max component initial, final = 1.00627 5.26182e-05 Final line search alpha, max atom move = 1 5.26182e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49681 | 0.49681 | 0.49681 | 0.0 | 75.27 Neigh | 0.086459 | 0.086459 | 0.086459 | 0.0 | 13.10 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 3.44 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.05342 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1782729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782729 -389.19698 -389.19698 -432.59209 -270.56362 -220.68316 -806.52949 -389.19698 0 1782800 -389.20924 -389.20924 -27.065093 -33.211751 -46.802835 -1.1806934 -389.20924 0 1782900 -389.21038 -389.21038 13.541629 7.7275761 18.828455 14.068854 -389.21038 0 1783000 -389.21042 -389.21042 0.81815704 -1.496402 2.7459818 1.2048914 -389.21042 0 1783100 -389.21043 -389.21043 -0.070993927 -0.40611574 0.43068654 -0.23755259 -389.21043 0 1783200 -389.21043 -389.21043 -0.063339568 -0.044491348 -0.039332317 -0.10619504 -389.21043 0 1783300 -389.21043 -389.21043 0.10725421 0.10512729 0.15478677 0.061848561 -389.21043 0 1783400 -389.21043 -389.21043 0.0054234932 0.022110853 0.050848762 -0.056689135 -389.21043 0 1783500 -389.21043 -389.21043 -0.0097332391 -0.009327015 -0.0096945989 -0.010178103 -389.21043 0 1783600 -389.21043 -389.21043 -6.0797512e-05 3.6752799e-05 0.00062951467 -0.00084866 -389.21043 0 1783700 -389.21043 -389.21043 -6.0589221e-05 -8.8669798e-05 -5.6829585e-05 -3.6268279e-05 -389.21043 0 1783756 -389.21043 -389.21043 -6.6257877e-07 -4.6795683e-07 1.3340715e-06 -2.853851e-06 -389.21043 0 Loop time of 1.21607 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196983529 -389.210427223 -389.210427223 Force two-norm initial, final = 1.09285 4.24398e-09 Force max component initial, final = 0.973697 3.44608e-09 Final line search alpha, max atom move = 1 3.44608e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97927 | 0.97927 | 0.97927 | 0.0 | 80.53 Neigh | 0.092029 | 0.092029 | 0.092029 | 0.0 | 7.57 Comm | 0.038187 | 0.038187 | 0.038187 | 0.0 | 3.14 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.09 Other | | 0.1053 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783756 -389.30557 -389.30557 -374.83375 -202.34974 -193.84032 -728.31119 -389.30557 0 1783800 -389.3139 -389.3139 -7.5267019 10.769971 -39.141046 5.7909691 -389.3139 0 1783900 -389.31501 -389.31501 1.0655205 0.90243338 1.0242213 1.2699067 -389.31501 0 1784000 -389.31501 -389.31501 -0.78581295 -0.35219746 -0.94586044 -1.0593809 -389.31501 0 1784100 -389.31501 -389.31501 -0.45159491 0.0037656815 -1.0316716 -0.32687885 -389.31501 0 1784200 -389.31501 -389.31501 -0.079904082 -0.5272549 0.067731152 0.21981151 -389.31501 0 1784300 -389.31501 -389.31501 -0.033106861 -0.11099636 -0.019864548 0.031540329 -389.31501 0 1784400 -389.31501 -389.31501 -0.1086925 -0.18573342 -0.12697663 -0.013367436 -389.31501 0 1784500 -389.31501 -389.31501 0.0003112397 -0.0033852745 0.0031623277 0.0011566659 -389.31501 0 1784600 -389.31501 -389.31501 1.7971617e-05 -0.00044239684 0.00054981825 -5.3506567e-05 -389.31501 0 1784700 -389.31501 -389.31501 1.7138776e-05 -3.3955042e-06 1.6910151e-05 3.790168e-05 -389.31501 0 1784800 -389.31501 -389.31501 -2.6172913e-08 -3.2027951e-08 1.0760607e-07 -1.5409686e-07 -389.31501 0 1784900 -389.31501 -389.31501 9.278619e-08 -5.8885271e-10 1.7769529e-07 1.0125213e-07 -389.31501 0 1784967 -389.31501 -389.31501 -2.9893278e-09 -3.1501575e-09 -2.1946058e-09 -3.6232202e-09 -389.31501 0 Loop time of 1.32661 on 1 procs for 1211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305566697 -389.31501463 -389.31501463 Force two-norm initial, final = 0.970751 1.02145e-11 Force max component initial, final = 0.878419 4.37101e-12 Final line search alpha, max atom move = 1 4.37101e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 84.24 Neigh | 0.049144 | 0.049144 | 0.049144 | 0.0 | 3.70 Comm | 0.039843 | 0.039843 | 0.039843 | 0.0 | 3.00 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.10 Other | | 0.1185 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 95 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 : 1784967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784967 -389.41057 -389.41057 -310.20487 -150.49271 -158.00537 -622.11654 -389.41057 0 1785000 -389.4159 -389.4159 -17.037968 25.403335 -12.530879 -63.98636 -389.4159 0 1785100 -389.41655 -389.41655 0.16537176 -2.4534047 -1.2187395 4.1682594 -389.41655 0 1785200 -389.41655 -389.41655 0.8159901 1.4204993 0.57616648 0.45130453 -389.41655 0 1785300 -389.41655 -389.41655 -0.0050613156 0.1678227 0.1150597 -0.29806634 -389.41655 0 1785400 -389.41656 -389.41656 -0.014369745 -0.025783439 0.073782626 -0.091108422 -389.41656 0 1785500 -389.41656 -389.41656 -0.0011000136 -0.0078365658 0.00370359 0.000832935 -389.41656 0 1785600 -389.41656 -389.41656 -0.0015272742 -0.0018859395 -0.0022586973 -0.00043718587 -389.41656 0 1785700 -389.41656 -389.41656 -7.2426567e-07 5.6953803e-06 6.0189804e-06 -1.3887158e-05 -389.41656 0 1785800 -389.41656 -389.41656 2.1613728e-09 1.4802215e-08 4.7369909e-09 -1.3055087e-08 -389.41656 0 1785847 -389.41656 -389.41656 -5.1147708e-09 -1.5360451e-08 -9.8537116e-10 1.0015099e-09 -389.41656 0 Loop time of 0.971147 on 1 procs for 880 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410566834 -389.416555057 -389.416555057 Force two-norm initial, final = 0.819512 2.18592e-11 Force max component initial, final = 0.749792 1.84988e-11 Final line search alpha, max atom move = 1 1.84988e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81149 | 0.81149 | 0.81149 | 0.0 | 83.56 Neigh | 0.041306 | 0.041306 | 0.041306 | 0.0 | 4.25 Comm | 0.029782 | 0.029782 | 0.029782 | 0.0 | 3.07 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.08741 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 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 : 1785847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785847 -389.50166 -389.50166 -249.87126 -123.67073 -119.24258 -506.70047 -389.50166 0 1785900 -389.50487 -389.50487 -5.3146277 13.158284 -16.452092 -12.650075 -389.50487 0 1786000 -389.50511 -389.50511 -6.2885421 -11.206542 -6.9671923 -0.69189171 -389.50511 0 1786100 -389.50512 -389.50512 -5.135699 -2.2870131 -3.7754389 -9.3446451 -389.50512 0 1786200 -389.50513 -389.50513 11.745414 14.473523 13.307182 7.4555373 -389.50513 0 1786300 -389.50514 -389.50514 -2.1744816 -2.529372 -2.9971687 -0.99690413 -389.50514 0 1786400 -389.50514 -389.50514 0.0018604674 0.16347887 -0.097198542 -0.060698929 -389.50514 0 1786500 -389.50514 -389.50514 -0.032919035 -0.078902975 -0.012195702 -0.0076584265 -389.50514 0 1786600 -389.50514 -389.50514 0.047923869 0.04395072 0.048507184 0.051313702 -389.50514 0 1786700 -389.50514 -389.50514 3.0453659e-05 4.2981808e-05 5.4009835e-05 -5.6306649e-06 -389.50514 0 1786800 -389.50514 -389.50514 -1.7442003e-08 -3.6077216e-06 6.2429555e-06 -2.6875599e-06 -389.50514 0 1786900 -389.50514 -389.50514 -5.0568219e-09 7.5813934e-09 8.5661972e-09 -3.1318056e-08 -389.50514 0 1786917 -389.50514 -389.50514 -1.1338283e-09 2.0778912e-08 -8.6232871e-09 -1.555711e-08 -389.50514 0 Loop time of 1.21309 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501662307 -389.505139171 -389.505139171 Force two-norm initial, final = 0.663641 3.50929e-11 Force max component initial, final = 0.610367 2.50164e-11 Final line search alpha, max atom move = 1 2.50164e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 83.08 Neigh | 0.0602 | 0.0602 | 0.0602 | 0.0 | 4.96 Comm | 0.036465 | 0.036465 | 0.036465 | 0.0 | 3.01 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.10 Other | | 0.1071 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 1786917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786917 -389.57258 -389.57258 -192.82311 -113.43093 -80.484559 -384.55382 -389.57258 0 1787000 -389.57433 -389.57433 1.2547648 -1.0875303 1.0161277 3.835697 -389.57433 0 1787100 -389.57436 -389.57436 -0.45732279 -0.45788014 -0.48394198 -0.43014623 -389.57436 0 1787200 -389.57436 -389.57436 -0.32135021 -0.37206871 -0.23020792 -0.36177399 -389.57436 0 1787300 -389.57436 -389.57436 -8.8375751e-05 0.00052754882 0.00347522 -0.0042678961 -389.57436 0 1787400 -389.57436 -389.57436 -3.6898732e-05 -3.482663e-05 -3.9022618e-05 -3.684695e-05 -389.57436 0 1787419 -389.57436 -389.57436 1.8995456e-06 3.1468625e-07 2.9974452e-06 2.3865054e-06 -389.57436 0 Loop time of 0.569499 on 1 procs for 502 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572584851 -389.574360458 -389.574360458 Force two-norm initial, final = 0.505705 2.13736e-08 Force max component initial, final = 0.463052 5.25001e-09 Final line search alpha, max atom move = 1 5.25001e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45975 | 0.45975 | 0.45975 | 0.0 | 80.73 Neigh | 0.042923 | 0.042923 | 0.042923 | 0.0 | 7.54 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 3.13 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.04839 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 79 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 : 1787419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787419 -389.62007 -389.62007 -130.26114 -93.37217 -42.833592 -254.57765 -389.62007 0 1787500 -389.62077 -389.62077 -0.20691578 -0.057185158 -0.024433548 -0.53912864 -389.62077 0 1787600 -389.62078 -389.62078 -0.27811851 0.069110005 -0.70862271 -0.19484282 -389.62078 0 1787700 -389.62078 -389.62078 -0.39753974 0.066258412 -0.75866962 -0.50020801 -389.62078 0 1787800 -389.62078 -389.62078 0.025150411 -0.013789048 0.050494481 0.0387458 -389.62078 0 1787900 -389.62078 -389.62078 -1.0731102e-05 0.00019419547 -4.6100904e-05 -0.00018028787 -389.62078 0 1788000 -389.62078 -389.62078 7.8087e-05 -5.4320497e-06 0.00017434194 6.5351112e-05 -389.62078 0 1788100 -389.62078 -389.62078 5.1179737e-07 6.2964346e-07 -6.7130227e-07 1.5770509e-06 -389.62078 0 1788200 -389.62078 -389.62078 1.2569849e-08 2.1797955e-08 -3.3747276e-08 4.965887e-08 -389.62078 0 1788232 -389.62078 -389.62078 4.0222068e-12 8.0766171e-09 2.4074653e-10 -8.305297e-09 -389.62078 0 Loop time of 0.874602 on 1 procs for 813 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.620073855 -389.620782491 -389.620782491 Force two-norm initial, final = 0.338498 1.41172e-11 Force max component initial, final = 0.306461 9.9988e-12 Final line search alpha, max atom move = 1 9.9988e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74512 | 0.74512 | 0.74512 | 0.0 | 85.20 Neigh | 0.0245 | 0.0245 | 0.0245 | 0.0 | 2.80 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 2.94 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.10 Other | | 0.0782 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19584 ave 19584 max 19584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19584 Ave neighs/atom = 168.828 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 : 1788232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788232 -389.64346 -389.64346 -65.18073 -61.106311 -8.4379166 -125.99796 -389.64346 0 1788300 -389.64362 -389.64362 -2.4594133 -1.0952317 -1.2377531 -5.0452551 -389.64362 0 1788400 -389.64362 -389.64362 -0.61908487 -0.32966728 -0.98458015 -0.54300719 -389.64362 0 1788500 -389.64362 -389.64362 -0.17470257 -0.3064203 0.16202557 -0.37971296 -389.64362 0 1788600 -389.64362 -389.64362 -0.096900576 -0.11385866 -0.088284923 -0.088558147 -389.64362 0 1788700 -389.64362 -389.64362 -0.0016076552 -0.00077679615 -0.0040519125 5.7430966e-06 -389.64362 0 1788800 -389.64362 -389.64362 -0.0013220944 -0.0019745637 0.00073021998 -0.0027219396 -389.64362 0 1788900 -389.64362 -389.64362 -5.8200833e-05 -0.00016876214 0.00031461315 -0.00032045352 -389.64362 0 1789000 -389.64362 -389.64362 -1.4658793e-07 -1.3459169e-07 -1.7114058e-07 -1.3403151e-07 -389.64362 0 1789100 -389.64362 -389.64362 4.4236678e-09 2.3348956e-09 7.5077184e-09 3.4283894e-09 -389.64362 0 1789170 -389.64362 -389.64362 2.7317406e-08 4.1938919e-08 2.9181782e-08 1.0831518e-08 -389.64362 0 Loop time of 1.01937 on 1 procs for 938 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643457179 -389.643619228 -389.643619228 Force two-norm initial, final = 0.172381 6.42089e-11 Force max component initial, final = 0.15165 5.04742e-11 Final line search alpha, max atom move = 1 5.04742e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87406 | 0.87406 | 0.87406 | 0.0 | 85.75 Neigh | 0.021111 | 0.021111 | 0.021111 | 0.0 | 2.07 Comm | 0.029675 | 0.029675 | 0.029675 | 0.0 | 2.91 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.10 Other | | 0.09328 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 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 : 1789170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789170 -389.64447 -389.64447 -3.0265716 -24.141417 20.827749 -5.7660466 -389.64447 0 1789200 -389.64448 -389.64448 -0.3879572 -0.24898453 -0.7421157 -0.17277139 -389.64448 0 1789300 -389.64448 -389.64448 -0.054049721 -0.023698024 -0.068122807 -0.070328333 -389.64448 0 1789400 -389.64448 -389.64448 -0.016222307 -0.028297926 -0.010605424 -0.0097635695 -389.64448 0 1789495 -389.64448 -389.64448 0.00090600514 0.0003459099 0.0021284781 0.00024362743 -389.64448 0 Loop time of 0.355797 on 1 procs for 325 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.644474872 -389.644476134 -389.644476134 Force two-norm initial, final = 0.0390141 3.28772e-06 Force max component initial, final = 0.0290541 2.5615e-06 Final line search alpha, max atom move = 1 2.5615e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31204 | 0.31204 | 0.31204 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099258 | 0.0099258 | 0.0099258 | 0.0 | 2.79 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.10 Other | | 0.0334 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789495 -389.62676 -389.62676 52.820545 12.758819 43.713082 101.98973 -389.62676 0 1789500 -389.62682 -389.62682 46.294388 6.776501 36.221391 95.885271 -389.62682 0 1789600 -389.62686 -389.62686 0.25259041 0.32501869 1.3625438 -0.92979123 -389.62686 0 1789700 -389.62686 -389.62686 0.42434531 1.0234807 0.26803092 -0.018475739 -389.62686 0 1789800 -389.62686 -389.62686 0.078977642 0.39884324 -0.2775961 0.11568579 -389.62686 0 1789900 -389.62686 -389.62686 -0.0081151131 0.03326878 0.040074041 -0.097688161 -389.62686 0 1790000 -389.62686 -389.62686 0.0011379671 0.0023995589 -0.005952223 0.0069665655 -389.62686 0 1790074 -389.62686 -389.62686 -0.0044077841 -0.0097277484 -0.0031746398 -0.00032096411 -389.62686 0 Loop time of 0.639273 on 1 procs for 579 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 = -389.62676458 -389.626863393 -389.626863393 Force two-norm initial, final = 0.136975 1.38614e-05 Force max component initial, final = 0.122744 1.17085e-05 Final line search alpha, max atom move = 1 1.17085e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54597 | 0.54597 | 0.54597 | 0.0 | 85.40 Neigh | 0.017017 | 0.017017 | 0.017017 | 0.0 | 2.66 Comm | 0.018484 | 0.018484 | 0.018484 | 0.0 | 2.89 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.10 Other | | 0.05707 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790074 -389.59524 -389.59524 99.966038 46.221888 59.374668 194.30156 -389.59524 0 1790100 -389.59553 -389.59553 0.60969387 5.0971961 -6.9235768 3.6554623 -389.59553 0 1790200 -389.59559 -389.59559 -1.1103666 -1.1214618 -1.3570802 -0.85255783 -389.59559 0 1790300 -389.59559 -389.59559 -0.10351978 0.1412863 -0.34110761 -0.11073804 -389.59559 0 1790400 -389.59559 -389.59559 -0.032459716 -0.076224111 -0.006207651 -0.014947385 -389.59559 0 1790500 -389.59559 -389.59559 9.3632254e-05 9.7516238e-05 -0.0013260727 0.0015094532 -389.59559 0 1790600 -389.59559 -389.59559 -1.4468858e-06 8.1673167e-06 -1.2762709e-06 -1.1231703e-05 -389.59559 0 1790700 -389.59559 -389.59559 2.1907416e-06 2.5049748e-06 1.8987064e-06 2.1685435e-06 -389.59559 0 1790762 -389.59559 -389.59559 -1.6312504e-08 -2.374756e-08 7.8864519e-10 -2.5978597e-08 -389.59559 0 Loop time of 0.768941 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.595244823 -389.595591186 -389.595591186 Force two-norm initial, final = 0.25522 4.46639e-11 Force max component initial, final = 0.233856 3.12651e-11 Final line search alpha, max atom move = 1 3.12651e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65191 | 0.65191 | 0.65191 | 0.0 | 84.78 Neigh | 0.025132 | 0.025132 | 0.025132 | 0.0 | 3.27 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 2.93 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.10 Other | | 0.06847 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790762 -389.59995 -389.59995 -11.176109 -4.521101 -6.9423701 -22.064856 -389.59995 0 1790800 -389.59996 -389.59996 0.21117581 0.2619135 0.30234752 0.069266424 -389.59996 0 1790900 -389.59996 -389.59996 -0.016972787 -0.014666261 -0.017501937 -0.018750162 -389.59996 0 1791000 -389.59996 -389.59996 9.4793904e-06 -0.00027371864 0.00073446256 -0.00043230575 -389.59996 0 1791018 -389.59996 -389.59996 1.8076138e-05 2.0159884e-05 0.00018157503 -0.0001475065 -389.59996 0 Loop time of 0.279863 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599949433 -389.599955342 -389.599955342 Force two-norm initial, final = 0.0292083 3.37967e-07 Force max component initial, final = 0.0265602 2.18563e-07 Final line search alpha, max atom move = 1 2.18563e-07 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24068 | 0.24068 | 0.24068 | 0.0 | 86.00 Neigh | 0.0057821 | 0.0057821 | 0.0057821 | 0.0 | 2.07 Comm | 0.0081677 | 0.0081677 | 0.0081677 | 0.0 | 2.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.10 Other | | 0.0249 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791018 -389.56011 -389.56011 135.91532 72.482861 68.163099 267.10001 -389.56011 0 1791100 -389.56073 -389.56073 7.4794759 6.4660397 9.8941269 6.0782612 -389.56073 0 1791200 -389.56075 -389.56075 -0.028315417 0.068161561 0.020691623 -0.17379944 -389.56075 0 1791300 -389.56075 -389.56075 0.027050907 0.10229896 -0.09611675 0.074970516 -389.56075 0 1791400 -389.56075 -389.56075 -0.069176273 -0.053962073 -0.082971041 -0.070595706 -389.56075 0 1791456 -389.56075 -389.56075 7.7884517e-06 0.0002382776 -0.00049369505 0.00027878281 -389.56075 0 Loop time of 0.498898 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 = -389.560114334 -389.560749432 -389.560749432 Force two-norm initial, final = 0.348471 8.6259e-07 Force max component initial, final = 0.321512 5.94431e-07 Final line search alpha, max atom move = 1 5.94431e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41614 | 0.41614 | 0.41614 | 0.0 | 83.41 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 4.65 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 2.98 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.09 Other | | 0.04415 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1791456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791456 -389.51773 -389.51773 159.04384 89.281924 68.29769 319.5519 -389.51773 0 1791500 -389.51852 -389.51852 -14.528856 -28.420403 -7.2418016 -7.9243633 -389.51852 0 1791600 -389.51862 -389.51862 0.91043879 -0.087562352 2.0314745 0.78740424 -389.51862 0 1791700 -389.51862 -389.51862 0.51099592 0.48192651 0.25621318 0.79484806 -389.51862 0 1791800 -389.51862 -389.51862 -0.3235522 -0.35725784 0.12353864 -0.73693739 -389.51862 0 1791900 -389.51862 -389.51862 0.028068794 0.082251816 1.3658409e-05 0.0019409092 -389.51862 0 1792000 -389.51862 -389.51862 0.018955891 0.016250067 0.019313134 0.021304471 -389.51862 0 1792100 -389.51862 -389.51862 0.010681809 0.014804094 0.014159708 0.0030816258 -389.51862 0 1792200 -389.51862 -389.51862 -0.00026781013 -0.0029769143 0.0046720165 -0.0024985326 -389.51862 0 1792300 -389.51862 -389.51862 0.00022457631 0.00017300235 0.00024328308 0.0002574435 -389.51862 0 1792400 -389.51862 -389.51862 6.3648732e-07 -5.0922355e-07 1.773333e-06 6.4535256e-07 -389.51862 0 1792413 -389.51862 -389.51862 -1.8206766e-06 -2.0393746e-06 -1.6343704e-06 -1.7882848e-06 -389.51862 0 Loop time of 1.07569 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517730475 -389.5186237 -389.5186237 Force two-norm initial, final = 0.413509 3.8272e-09 Force max component initial, final = 0.384721 2.45581e-09 Final line search alpha, max atom move = 1 2.45581e-09 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9 | 0.9 | 0.9 | 0.0 | 83.67 Neigh | 0.046537 | 0.046537 | 0.046537 | 0.0 | 4.33 Comm | 0.03243 | 0.03243 | 0.03243 | 0.0 | 3.01 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.10 Other | | 0.09543 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1792413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792413 -389.47724 -389.47724 165.88918 91.343483 60.306435 346.01762 -389.47724 0 1792500 -389.47823 -389.47823 -2.0326666 0.23530638 -1.0297881 -5.3035181 -389.47823 0 1792600 -389.47826 -389.47826 -1.1601608 -0.85985702 -1.7016162 -0.91900933 -389.47826 0 1792700 -389.47826 -389.47826 -0.027688561 0.034547603 0.40289424 -0.52050753 -389.47826 0 1792800 -389.47826 -389.47826 -0.010510023 -0.10729585 0.21167751 -0.13591173 -389.47826 0 1792900 -389.47826 -389.47826 0.0010203197 -0.0011396868 0.0023644878 0.0018361581 -389.47826 0 1792984 -389.47826 -389.47826 3.5471448e-05 -0.00011816712 0.00011957602 0.00010500545 -389.47826 0 Loop time of 0.684806 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477237949 -389.478257576 -389.478257576 Force two-norm initial, final = 0.442346 4.05451e-07 Force max component initial, final = 0.41668 1.44055e-07 Final line search alpha, max atom move = 1 1.44055e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56215 | 0.56215 | 0.56215 | 0.0 | 82.09 Neigh | 0.040911 | 0.040911 | 0.040911 | 0.0 | 5.97 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 3.05 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.10 Other | | 0.06009 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 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 : 1792984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792984 -389.44217 -389.44217 159.20802 80.840585 49.365391 347.41807 -389.44217 0 1793000 -389.44285 -389.44285 -24.975655 -7.9185503 -53.229877 -13.778537 -389.44285 0 1793100 -389.44315 -389.44315 1.3169376 -0.40025354 1.9349829 2.4160835 -389.44315 0 1793200 -389.44315 -389.44315 -0.66621741 -0.39498455 -1.1295616 -0.47410606 -389.44315 0 1793300 -389.44315 -389.44315 -0.82348453 -0.59383667 -0.84878899 -1.0278279 -389.44315 0 1793400 -389.44315 -389.44315 0.005569129 0.10667591 -0.26118714 0.17121862 -389.44315 0 1793500 -389.44315 -389.44315 -0.00041232056 0.021795154 -0.01071641 -0.012315706 -389.44315 0 1793600 -389.44315 -389.44315 0.00052177566 -0.0025342002 0.00090478364 0.0031947435 -389.44315 0 1793628 -389.44315 -389.44315 0.00045194676 0.00033471047 0.001426741 -0.00040561122 -389.44315 0 Loop time of 0.704446 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442167843 -389.44315079 -389.44315079 Force two-norm initial, final = 0.438176 1.93466e-06 Force max component initial, final = 0.418471 1.71928e-06 Final line search alpha, max atom move = 1 1.71928e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59259 | 0.59259 | 0.59259 | 0.0 | 84.12 Neigh | 0.028349 | 0.028349 | 0.028349 | 0.0 | 4.02 Comm | 0.020933 | 0.020933 | 0.020933 | 0.0 | 2.97 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.10 Other | | 0.06175 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793628 -389.41481 -389.41481 144.86423 63.355238 40.413305 330.82415 -389.41481 0 1793700 -389.4156 -389.4156 64.899855 51.742327 90.17969 52.777547 -389.4156 0 1793800 -389.41564 -389.41564 0.73804668 1.0263239 1.3248598 -0.13704373 -389.41564 0 1793900 -389.41564 -389.41564 0.0045291328 0.00050711418 0.25285854 -0.23977826 -389.41564 0 1794000 -389.41564 -389.41564 -0.0014013769 -0.00074156314 -0.0045894617 0.0011268942 -389.41564 0 1794009 -389.41564 -389.41564 -0.00091776803 -0.00027579073 -0.0023763108 -0.00010120257 -389.41564 0 Loop time of 0.438974 on 1 procs for 381 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414809678 -389.415636397 -389.415636397 Force two-norm initial, final = 0.411995 1.18438e-05 Force max component initial, final = 0.398583 2.86419e-06 Final line search alpha, max atom move = 1 2.86419e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34908 | 0.34908 | 0.34908 | 0.0 | 79.52 Neigh | 0.039286 | 0.039286 | 0.039286 | 0.0 | 8.95 Comm | 0.014047 | 0.014047 | 0.014047 | 0.0 | 3.20 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.09 Other | | 0.03609 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1794009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794009 -389.39635 -389.39635 124.32878 40.262084 34.02772 298.69654 -389.39635 0 1794100 -389.39693 -389.39693 -8.494988 -6.9349461 -16.223015 -2.3270033 -389.39693 0 1794200 -389.39696 -389.39696 -1.5726984 -2.5841672 -2.1934238 0.059496012 -389.39696 0 1794300 -389.39696 -389.39696 -0.96870799 -0.85604143 -0.49677165 -1.5533109 -389.39696 0 1794400 -389.39696 -389.39696 0.13594709 0.31745673 -0.018515401 0.10889993 -389.39696 0 1794500 -389.39696 -389.39696 0.00085009156 0.01172725 -0.009143863 -3.3112107e-05 -389.39696 0 1794600 -389.39696 -389.39696 7.3081679e-05 0.00025765527 0.00093092285 -0.00096933308 -389.39696 0 1794700 -389.39696 -389.39696 8.6148573e-07 3.9261555e-06 -1.9738256e-06 6.3212724e-07 -389.39696 0 1794769 -389.39696 -389.39696 -1.0534046e-08 -1.0659168e-08 -5.5186928e-09 -1.5424278e-08 -389.39696 0 Loop time of 0.891107 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396354815 -389.396958928 -389.396958928 Force two-norm initial, final = 0.367633 7.19644e-11 Force max component initial, final = 0.35996 1.85849e-11 Final line search alpha, max atom move = 1 1.85849e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73208 | 0.73208 | 0.73208 | 0.0 | 82.15 Neigh | 0.054015 | 0.054015 | 0.054015 | 0.0 | 6.06 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 3.04 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.09 Other | | 0.077 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 109 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 : 1794769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794769 -389.38701 -389.38701 99.109459 13.297995 29.719484 254.3109 -389.38701 0 1794800 -389.3873 -389.3873 15.378654 12.085957 19.796723 14.253282 -389.3873 0 1794900 -389.38739 -389.38739 -1.2661451 0.41045425 -1.039771 -3.1691185 -389.38739 0 1795000 -389.38739 -389.38739 -0.91119191 -0.24304882 -0.83947979 -1.6510471 -389.38739 0 1795100 -389.38739 -389.38739 -0.099139987 -0.44048285 0.15878507 -0.015722179 -389.38739 0 1795200 -389.38739 -389.38739 -0.00022224986 0.0024724554 -0.0015727761 -0.0015664289 -389.38739 0 1795297 -389.38739 -389.38739 3.2374606e-05 8.5295921e-05 -0.00022494554 0.00023677344 -389.38739 0 Loop time of 0.573871 on 1 procs for 528 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 = -389.387006027 -389.387389766 -389.387389766 Force two-norm initial, final = 0.310391 4.45266e-07 Force max component initial, final = 0.306534 2.85353e-07 Final line search alpha, max atom move = 1 2.85353e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48687 | 0.48687 | 0.48687 | 0.0 | 84.84 Neigh | 0.019174 | 0.019174 | 0.019174 | 0.0 | 3.34 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 2.92 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.10 Other | | 0.05039 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1795297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795297 -389.38617 -389.38617 71.129239 -15.07642 26.445447 202.01869 -389.38617 0 1795300 -389.3862 -389.3862 14.115488 15.074367 14.67716 12.594938 -389.3862 0 1795400 -389.38639 -389.38639 -1.8941595 -1.646368 -1.653602 -2.3825084 -389.38639 0 1795500 -389.38639 -389.38639 -1.0313218 -0.99649063 -1.892047 -0.20542773 -389.38639 0 1795600 -389.3864 -389.3864 -0.84507521 -0.16960589 -0.64589418 -1.7197256 -389.3864 0 1795700 -389.3864 -389.3864 -0.44852242 -0.38110556 -0.45467882 -0.50978287 -389.3864 0 1795800 -389.3864 -389.3864 -0.21215364 -0.21409748 -0.21374808 -0.20861535 -389.3864 0 1795900 -389.3864 -389.3864 -0.083342211 -0.061706314 -0.087350796 -0.10096952 -389.3864 0 1796000 -389.3864 -389.3864 -0.01533182 0.40438109 0.098830819 -0.54920737 -389.3864 0 1796100 -389.3864 -389.3864 0.015217707 0.019737844 0.012146252 0.013769024 -389.3864 0 1796200 -389.3864 -389.3864 1.0523856e-05 3.5860446e-06 1.5006367e-05 1.2979155e-05 -389.3864 0 1796300 -389.3864 -389.3864 8.1853328e-08 2.0246545e-06 -1.7594077e-06 -1.968676e-08 -389.3864 0 1796400 -389.3864 -389.3864 -1.2047862e-08 -1.2090523e-08 -9.4991424e-09 -1.4553919e-08 -389.3864 0 1796422 -389.3864 -389.3864 8.5143048e-09 8.1923944e-09 9.2039623e-09 8.1465577e-09 -389.3864 0 Loop time of 1.27532 on 1 procs for 1125 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386173877 -389.386396701 -389.386396701 Force two-norm initial, final = 0.247699 1.93647e-11 Force max component initial, final = 0.243544 1.10977e-11 Final line search alpha, max atom move = 1 1.10977e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 86.41 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 1.56 Comm | 0.035799 | 0.035799 | 0.035799 | 0.0 | 2.81 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.10 Other | | 0.116 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1796422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796422 -389.39264 -389.39264 42.782943 -41.882239 23.47931 146.75176 -389.39264 0 1796500 -389.39278 -389.39278 -2.3678418 1.9790299 -6.2940403 -2.7885151 -389.39278 0 1796600 -389.39278 -389.39278 0.14903349 0.15455259 0.14697104 0.14557685 -389.39278 0 1796700 -389.39278 -389.39278 0.071036203 0.056429761 0.082936838 0.073742011 -389.39278 0 1796800 -389.39278 -389.39278 -0.0087475753 -0.0071630561 -0.011522501 -0.0075571693 -389.39278 0 1796900 -389.39278 -389.39278 -2.3692942e-05 0.00013867951 -0.0002017012 -8.0571363e-06 -389.39278 0 1796975 -389.39278 -389.39278 5.1154413e-09 -5.7449774e-07 1.9745168e-07 3.9239238e-07 -389.39278 0 Loop time of 0.599699 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392642895 -389.39278406 -389.39278406 Force two-norm initial, final = 0.188819 1.07375e-09 Force max component initial, final = 0.176937 6.92789e-10 Final line search alpha, max atom move = 1 6.92789e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50691 | 0.50691 | 0.50691 | 0.0 | 84.53 Neigh | 0.021326 | 0.021326 | 0.021326 | 0.0 | 3.56 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 2.92 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.18 Other | | 0.05275 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1796975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796975 -389.40463 -389.40463 16.629716 -64.296016 20.321796 93.86337 -389.40463 0 1797000 -389.40474 -389.40474 -0.99577546 -1.6623322 -0.10556299 -1.2194312 -389.40474 0 1797100 -389.40475 -389.40475 -0.13459438 -0.12815331 -0.14844517 -0.12718466 -389.40475 0 1797200 -389.40475 -389.40475 -0.00011943806 -0.00042528675 -0.0011225829 0.0011895555 -389.40475 0 1797300 -389.40475 -389.40475 -4.8247206e-05 -4.333155e-05 -4.9640839e-05 -5.1769229e-05 -389.40475 0 1797400 -389.40475 -389.40475 1.4194685e-07 1.7876951e-07 6.0194766e-08 1.8687626e-07 -389.40475 0 1797425 -389.40475 -389.40475 -5.9537324e-09 -5.9591232e-09 -1.8136855e-08 6.2347806e-09 -389.40475 0 Loop time of 0.51168 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404628897 -389.404749078 -389.404749078 Force two-norm initial, final = 0.144386 3.12869e-11 Force max component initial, final = 0.113178 2.18689e-11 Final line search alpha, max atom move = 1 2.18689e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43905 | 0.43905 | 0.43905 | 0.0 | 85.81 Neigh | 0.010293 | 0.010293 | 0.010293 | 0.0 | 2.01 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 2.89 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.09 Other | | 0.04695 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1797425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797425 -389.41974 -389.41974 -3.8583275 -78.338995 18.777953 47.986059 -389.41974 0 1797500 -389.41985 -389.41985 0.63071757 0.42665346 -0.16385105 1.6293503 -389.41985 0 1797600 -389.41985 -389.41985 0.20792822 0.24089087 0.25867665 0.12421714 -389.41985 0 1797700 -389.41985 -389.41985 0.1700623 0.22855479 0.13026422 0.15136789 -389.41985 0 1797800 -389.41985 -389.41985 -0.041461374 -0.11551737 0.11878754 -0.12765429 -389.41985 0 1797899 -389.41985 -389.41985 -0.0035163259 -0.0035718028 -0.0033550108 -0.0036221641 -389.41985 0 Loop time of 0.503621 on 1 procs for 474 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419735695 -389.419854336 -389.419854336 Force two-norm initial, final = 0.120034 7.64623e-06 Force max component initial, final = 0.0944613 4.36724e-06 Final line search alpha, max atom move = 1 4.36724e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44211 | 0.44211 | 0.44211 | 0.0 | 87.79 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.16 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 2.79 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.10 Other | | 0.04612 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1797899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797899 -389.43485 -389.43485 -15.80399 -81.514734 21.216065 12.886698 -389.43485 0 1797900 -389.43486 -389.43486 34.36406 23.607186 42.175187 37.309806 -389.43486 0 1798000 -389.43495 -389.43495 0.4052381 -0.14724983 0.72110188 0.64186224 -389.43495 0 1798100 -389.43495 -389.43495 0.087056558 0.014997632 0.20618878 0.03998326 -389.43495 0 1798200 -389.43495 -389.43495 0.025323125 0.0015264537 0.066771025 0.007671897 -389.43495 0 1798300 -389.43495 -389.43495 5.1762112e-05 -0.0035544267 0.0022183671 0.0014913459 -389.43495 0 1798400 -389.43495 -389.43495 3.6859367e-06 4.4987541e-05 -2.2216377e-05 -1.1713354e-05 -389.43495 0 1798500 -389.43495 -389.43495 -7.3307703e-08 -7.7153331e-08 -6.2457269e-08 -8.0312508e-08 -389.43495 0 1798511 -389.43495 -389.43495 3.3800773e-08 6.2693213e-08 2.1963312e-08 1.6745794e-08 -389.43495 0 Loop time of 0.626693 on 1 procs for 612 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4348524 -389.434952948 -389.434952948 Force two-norm initial, final = 0.109138 8.44545e-11 Force max component initial, final = 0.0982898 7.56023e-11 Final line search alpha, max atom move = 1 7.56023e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54749 | 0.54749 | 0.54749 | 0.0 | 87.36 Neigh | 0.0048301 | 0.0048301 | 0.0048301 | 0.0 | 0.77 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 2.81 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Other | | 0.056 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1798511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798511 -389.44629 -389.44629 -16.784117 -72.336012 27.605528 -5.6218661 -389.44629 0 1798600 -389.44634 -389.44634 0.11566938 0.16123966 0.25043478 -0.064666285 -389.44634 0 1798700 -389.44634 -389.44634 0.02324351 0.11436119 0.049361134 -0.093991795 -389.44634 0 1798800 -389.44634 -389.44634 -0.013732561 0.054765983 0.019548359 -0.11551202 -389.44634 0 1798900 -389.44634 -389.44634 -0.004522596 0.0017799665 -0.020387819 0.0050400651 -389.44634 0 1799000 -389.44634 -389.44634 -6.3971665e-07 -1.1020109e-05 1.0497718e-06 8.051187e-06 -389.44634 0 1799100 -389.44634 -389.44634 2.2714658e-07 2.1344764e-07 2.367522e-07 2.3123989e-07 -389.44634 0 1799200 -389.44634 -389.44634 -3.2104631e-09 7.9944656e-09 -1.1642366e-08 -5.9834892e-09 -389.44634 0 1799202 -389.44634 -389.44634 -3.2361482e-09 -4.5660726e-09 -2.3866237e-09 -2.7557483e-09 -389.44634 0 Loop time of 0.744879 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446285602 -389.446341179 -389.446341179 Force two-norm initial, final = 0.0972162 8.94645e-12 Force max component initial, final = 0.0872199 5.50601e-12 Final line search alpha, max atom move = 1 5.50601e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65139 | 0.65139 | 0.65139 | 0.0 | 87.45 Neigh | 0.0033572 | 0.0033572 | 0.0033572 | 0.0 | 0.45 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 2.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.06827 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1799202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799202 -389.45012 -389.45012 -6.4117095 -52.485435 38.072494 -4.8221876 -389.45012 0 1799298 -389.45013 -389.45013 0.0002224757 -0.0042966826 0.0011823691 0.0037817406 -389.45013 0 Loop time of 0.0965822 on 1 procs for 96 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 = -389.450122947 -389.45013249 -389.45013249 Force two-norm initial, final = 0.0788535 1.19756e-05 Force max component initial, final = 0.0632831 5.18098e-06 Final line search alpha, max atom move = 1 5.18098e-06 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085254 | 0.085254 | 0.085254 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002634 | 0.002634 | 0.002634 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.10 Other | | 0.008597 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799298 -389.44267 -389.44267 13.820409 -26.71081 52.782645 15.389391 -389.44267 0 1799300 -389.44267 -389.44267 -2.7814098 1.9744241 -7.3901992 -2.9284543 -389.44267 0 1799400 -389.4427 -389.4427 0.24021575 0.2103617 0.26781161 0.24247392 -389.4427 0 1799500 -389.4427 -389.4427 -0.013925483 -0.017037654 -0.01856971 -0.0061690849 -389.4427 0 1799600 -389.4427 -389.4427 0.0029793729 0.0042420095 0.00269338 0.0020027293 -389.4427 0 1799700 -389.4427 -389.4427 -6.8612132e-05 0.0014056968 -0.001511268 -0.00010026517 -389.4427 0 1799800 -389.4427 -389.4427 -6.6322428e-08 -2.2747084e-08 -8.780624e-08 -8.8413959e-08 -389.4427 0 1799900 -389.4427 -389.4427 1.4567231e-09 -3.8142081e-10 -4.0080683e-10 5.1523971e-09 -389.4427 0 1799932 -389.4427 -389.4427 7.3876671e-09 3.9389882e-10 5.6052788e-09 1.6163824e-08 -389.4427 0 Loop time of 0.65911 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442670614 -389.442695156 -389.442695156 Force two-norm initial, final = 0.0754351 2.12006e-11 Force max component initial, final = 0.0636408 1.94892e-11 Final line search alpha, max atom move = 1 1.94892e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57975 | 0.57975 | 0.57975 | 0.0 | 87.96 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.12 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 2.81 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.05932 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1799932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799932 -389.42097 -389.42097 41.663775 -0.96254592 71.581544 54.372327 -389.42097 0 1800000 -389.42116 -389.42116 -0.16254606 0.10162967 1.0504125 -1.6396804 -389.42116 0 1800100 -389.42116 -389.42116 0.61604915 0.57082616 0.33534791 0.94197338 -389.42116 0 1800200 -389.42116 -389.42116 0.49958171 0.43649704 0.33245627 0.72979182 -389.42116 0 1800300 -389.42116 -389.42116 0.015850249 -0.18356138 -0.010081445 0.24119357 -389.42116 0 1800400 -389.42116 -389.42116 -0.0035227984 -0.00032567439 0.0052576616 -0.015500382 -389.42116 0 1800500 -389.42116 -389.42116 -0.00054038848 -0.0011046493 -0.00086108514 0.00034456902 -389.42116 0 1800600 -389.42116 -389.42116 0.0002990522 0.00034199526 0.0004322427 0.00012291866 -389.42116 0 1800700 -389.42116 -389.42116 9.8153586e-08 -9.4821993e-06 8.6086663e-06 1.1679938e-06 -389.42116 0 1800777 -389.42116 -389.42116 -4.6379304e-09 -6.7375781e-09 -4.9485527e-09 -2.2276603e-09 -389.42116 0 Loop time of 0.945958 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420973573 -389.421164893 -389.421164893 Force two-norm initial, final = 0.117968 1.14149e-11 Force max component initial, final = 0.0863089 8.12485e-12 Final line search alpha, max atom move = 1 8.12485e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82265 | 0.82265 | 0.82265 | 0.0 | 86.96 Neigh | 0.0084066 | 0.0084066 | 0.0084066 | 0.0 | 0.89 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 2.83 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.10 Other | | 0.08701 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1800777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800777 -389.38336 -389.38336 74.092805 17.809573 93.768935 110.69991 -389.38336 0 1800800 -389.38396 -389.38396 0.62301731 -18.417827 0.097677462 20.189201 -389.38396 0 1800900 -389.38398 -389.38398 -0.11359596 -0.0099974949 -0.41392122 0.083130847 -389.38398 0 1801000 -389.38398 -389.38398 0.11835268 0.023476676 0.074181132 0.25740022 -389.38398 0 1801100 -389.38398 -389.38398 0.0047435881 -0.0041001846 -0.0121343 0.030465249 -389.38398 0 1801200 -389.38398 -389.38398 0.0038955633 0.005274687 -0.0014336726 0.0078456756 -389.38398 0 1801300 -389.38398 -389.38398 0.0017698797 0.0022629876 0.0012924992 0.0017541522 -389.38398 0 1801400 -389.38398 -389.38398 2.1552694e-05 -3.4816807e-05 7.9821751e-05 1.9653139e-05 -389.38398 0 1801500 -389.38398 -389.38398 -3.7482272e-08 8.0133376e-07 6.8539897e-07 -1.5991795e-06 -389.38398 0 1801567 -389.38398 -389.38398 4.1365728e-08 3.5204531e-08 4.7750721e-08 4.114193e-08 -389.38398 0 Loop time of 0.826035 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383361764 -389.383984027 -389.383984027 Force two-norm initial, final = 0.1942 9.19278e-11 Force max component initial, final = 0.133485 5.75803e-11 Final line search alpha, max atom move = 1 5.75803e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71919 | 0.71919 | 0.71919 | 0.0 | 87.07 Neigh | 0.0086834 | 0.0086834 | 0.0086834 | 0.0 | 1.05 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 2.78 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.0742 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801567 -389.32994 -389.32994 110.56243 28.921519 118.15471 184.61107 -389.32994 0 1801600 -389.33134 -389.33134 -18.202824 -35.113506 -13.668883 -5.826084 -389.33134 0 1801700 -389.33139 -389.33139 -3.7356393 -4.3377692 -6.0780488 -0.79109976 -389.33139 0 1801800 -389.33139 -389.33139 -1.5323687 -1.3820671 -2.4795373 -0.73550155 -389.33139 0 1801900 -389.3314 -389.3314 -1.2496564 -0.66735765 -1.78033 -1.3012814 -389.3314 0 1802000 -389.3314 -389.3314 -0.0048886334 0.025323661 -0.029574998 -0.010414563 -389.3314 0 1802084 -389.3314 -389.3314 -0.068572857 -0.089080869 -0.072365391 -0.044272311 -389.3314 0 Loop time of 0.561559 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329944895 -389.331397467 -389.331397467 Force two-norm initial, final = 0.292167 0.000149741 Force max component initial, final = 0.222639 0.000107469 Final line search alpha, max atom move = 1 0.000107469 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47646 | 0.47646 | 0.47646 | 0.0 | 84.85 Neigh | 0.018143 | 0.018143 | 0.018143 | 0.0 | 3.23 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 2.96 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.04967 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 41 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 : 1802084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802084 -389.26318 -389.26318 158.85661 55.203922 143.66917 277.69674 -389.26318 0 1802100 -389.26569 -389.26569 7.970315 20.440131 -5.2313674 8.7021814 -389.26569 0 1802200 -389.26604 -389.26604 -1.3122477 0.40446557 -4.3408497 -0.00035913853 -389.26604 0 1802300 -389.26605 -389.26605 -0.67065286 -1.3535349 -0.88604599 0.22762229 -389.26605 0 1802400 -389.26605 -389.26605 -0.39533076 -0.45756937 -0.60225262 -0.1261703 -389.26605 0 1802500 -389.26605 -389.26605 -0.11489082 -0.074929611 -0.22872168 -0.041021164 -389.26605 0 1802600 -389.26605 -389.26605 0.00034664171 -6.2508496e-05 0.0016518619 -0.00054942823 -389.26605 0 1802700 -389.26605 -389.26605 -4.7176779e-05 -0.0009091578 -0.0017079644 0.0024755918 -389.26605 0 1802800 -389.26605 -389.26605 -5.4274798e-07 2.3252734e-05 -1.3978107e-05 -1.0902872e-05 -389.26605 0 1802900 -389.26605 -389.26605 -1.2205601e-07 -9.0192919e-08 -8.9229085e-08 -1.8674603e-07 -389.26605 0 1802901 -389.26605 -389.26605 3.4142206e-08 -1.0371258e-07 -6.3190024e-08 2.6932923e-07 -389.26605 0 Loop time of 0.892316 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 = -389.263181159 -389.266045608 -389.266045608 Force two-norm initial, final = 0.414767 4.21562e-10 Force max component initial, final = 0.334972 3.2488e-10 Final line search alpha, max atom move = 1 3.2488e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7681 | 0.7681 | 0.7681 | 0.0 | 86.08 Neigh | 0.017748 | 0.017748 | 0.017748 | 0.0 | 1.99 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 2.85 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.09 Other | | 0.08004 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1802901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802901 -389.18851 -389.18851 217.83029 101.87103 168.09282 383.52703 -389.18851 0 1803000 -389.19343 -389.19343 -24.687602 -16.932951 -36.915429 -20.214427 -389.19343 0 1803100 -389.19348 -389.19348 0.58564012 0.062904001 0.83033073 0.86368565 -389.19348 0 1803200 -389.19349 -389.19349 1.223275 1.5059966 -0.056194669 2.2200232 -389.19349 0 1803300 -389.19349 -389.19349 -0.83717252 0.043376983 1.0226252 -3.5775197 -389.19349 0 1803400 -389.19349 -389.19349 -0.31771667 -0.38803472 -0.42503454 -0.14008075 -389.19349 0 1803500 -389.19349 -389.19349 -0.015276347 -0.021676932 -0.0092322288 -0.014919881 -389.19349 0 1803600 -389.19349 -389.19349 -0.010298878 -0.0029843393 -0.034846562 0.006934267 -389.19349 0 1803700 -389.19349 -389.19349 -0.00022848354 -0.00023808856 -0.00032905567 -0.00011830639 -389.19349 0 1803800 -389.19349 -389.19349 -4.6090198e-08 -9.7455519e-08 2.9499345e-07 -3.3580852e-07 -389.19349 0 1803900 -389.19349 -389.19349 1.1845339e-08 -1.8448714e-09 1.7740183e-08 1.9640705e-08 -389.19349 0 1804000 -389.19349 -389.19349 1.4744656e-09 2.4710962e-09 -1.6199891e-09 3.5722897e-09 -389.19349 0 1804007 -389.19349 -389.19349 -2.1500353e-10 -7.0181819e-10 1.0215342e-09 -9.6472663e-10 -389.19349 0 Loop time of 1.21392 on 1 procs for 1106 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188512382 -389.193488932 -389.193488932 Force two-norm initial, final = 0.556324 2.35533e-12 Force max component initial, final = 0.462783 1.23298e-12 Final line search alpha, max atom move = 1 1.23298e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 85.05 Neigh | 0.038935 | 0.038935 | 0.038935 | 0.0 | 3.21 Comm | 0.035134 | 0.035134 | 0.035134 | 0.0 | 2.89 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.10 Other | | 0.1059 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 80 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 : 1804007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804007 -389.11437 -389.11437 280.69339 164.00295 187.41973 490.65747 -389.11437 0 1804100 -389.12193 -389.12193 -29.534552 -35.841753 -31.610144 -21.151761 -389.12193 0 1804200 -389.12205 -389.12205 -0.14525425 -0.2805706 -0.12635007 -0.028842083 -389.12205 0 1804300 -389.12205 -389.12205 0.015079048 0.18653507 -0.17839167 0.037093744 -389.12205 0 1804400 -389.12205 -389.12205 0.0069338775 0.057119367 -0.081137093 0.044819359 -389.12205 0 1804500 -389.12205 -389.12205 0.0010574384 0.0062269658 -0.0023469807 -0.00070766979 -389.12205 0 1804600 -389.12205 -389.12205 2.9003681e-05 0.00011602034 8.6456777e-05 -0.00011546608 -389.12205 0 1804700 -389.12205 -389.12205 2.1194278e-06 -8.7198058e-08 7.0777188e-06 -6.3223733e-07 -389.12205 0 1804800 -389.12205 -389.12205 -4.5164382e-07 -6.5529965e-07 -2.7265971e-07 -4.2697209e-07 -389.12205 0 1804900 -389.12205 -389.12205 9.3462586e-10 2.033198e-08 -7.7418125e-09 -9.7862901e-09 -389.12205 0 1804944 -389.12205 -389.12205 2.1333763e-09 6.4913291e-10 2.7739361e-09 2.97706e-09 -389.12205 0 Loop time of 1.03989 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114366689 -389.122048226 -389.122048226 Force two-norm initial, final = 0.702934 6.6125e-12 Force max component initial, final = 0.592339 3.59405e-12 Final line search alpha, max atom move = 1 3.59405e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85854 | 0.85854 | 0.85854 | 0.0 | 82.56 Neigh | 0.060349 | 0.060349 | 0.060349 | 0.0 | 5.80 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 3.01 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.09 Other | | 0.08846 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 111 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 : 1804944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804944 -389.05105 -389.05105 338.51057 234.64647 197.12154 583.76368 -389.05105 0 1805000 -389.06066 -389.06066 -24.946783 -19.058553 -8.2411104 -47.540686 -389.06066 0 1805100 -389.06142 -389.06142 0.69965584 1.0473721 1.4933663 -0.44177081 -389.06142 0 1805200 -389.06145 -389.06145 -1.3339339 -1.6461777 0.31764812 -2.6732721 -389.06145 0 1805300 -389.06145 -389.06145 0.80589603 0.79351629 0.85676613 0.76740569 -389.06145 0 1805400 -389.06145 -389.06145 -0.013043785 0.11846136 -0.11154662 -0.046046093 -389.06145 0 1805500 -389.06145 -389.06145 4.6951455e-05 0.00040271454 0.00026765613 -0.0005295163 -389.06145 0 1805567 -389.06145 -389.06145 -1.0802826e-05 9.390066e-06 -2.055592e-05 -2.1242625e-05 -389.06145 0 Loop time of 0.728369 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051046258 -389.061448448 -389.061448448 Force two-norm initial, final = 0.834807 1.33522e-07 Force max component initial, final = 0.705208 2.56625e-08 Final line search alpha, max atom move = 1 2.56625e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58219 | 0.58219 | 0.58219 | 0.0 | 79.93 Neigh | 0.061942 | 0.061942 | 0.061942 | 0.0 | 8.50 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 3.13 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.06066 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 119 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 : 1805567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805567 -389.00793 -389.00793 379.44685 301.65846 192.98777 643.69433 -389.00793 0 1805600 -389.01834 -389.01834 254.72356 59.534415 323.8018 380.83446 -389.01834 0 1805700 -389.01986 -389.01986 1.375052 -10.921737 14.71767 0.32922287 -389.01986 0 1805800 -389.0199 -389.0199 -1.275653 -2.0194388 -1.8779784 0.070458309 -389.0199 0 1805900 -389.0199 -389.0199 -1.3543876 -2.1389334 0.24419889 -2.1684282 -389.0199 0 1806000 -389.0199 -389.0199 -0.43635541 -0.6222277 -0.3709891 -0.31584944 -389.0199 0 1806100 -389.0199 -389.0199 -0.00028443467 -0.0013495382 2.0237646e-05 0.00047599648 -389.0199 0 1806106 -389.0199 -389.0199 -0.00021657926 -0.00087025091 -0.00010058593 0.00032109904 -389.0199 0 Loop time of 0.63085 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007930415 -389.019898543 -389.019898543 Force two-norm initial, final = 0.925703 5.05622e-06 Force max component initial, final = 0.778258 1.19147e-06 Final line search alpha, max atom move = 1 1.19147e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5023 | 0.5023 | 0.5023 | 0.0 | 79.62 Neigh | 0.05531 | 0.05531 | 0.05531 | 0.0 | 8.77 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 3.17 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.09 Other | | 0.05253 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 102 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 : 1806106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806106 -388.98932 -388.98932 391.85977 348.64476 173.74971 653.18484 -388.98932 0 1806200 -389.00049 -389.00049 15.724337 38.374503 -9.5139571 18.312464 -389.00049 0 1806300 -389.00061 -389.00061 -3.2788322 -0.091571184 -4.6724553 -5.0724702 -389.00061 0 1806400 -389.00061 -389.00061 -1.2714176 -0.28632302 -2.3282947 -1.199635 -389.00061 0 1806500 -389.00061 -389.00061 -0.44555461 -0.72706953 -0.41431736 -0.19527695 -389.00061 0 1806600 -389.00061 -389.00061 0.29146793 0.19997112 0.29741634 0.37701634 -389.00061 0 1806700 -389.00061 -389.00061 0.041763392 0.028316901 0.061742127 0.035231149 -389.00061 0 1806800 -389.00061 -389.00061 0.0081654915 0.0088176692 0.010816776 0.0048620294 -389.00061 0 1806900 -389.00061 -389.00061 -0.00014192955 0.002203186 -0.0024186691 -0.00021030549 -389.00061 0 1807000 -389.00061 -389.00061 -1.1249082e-06 3.5010504e-06 -3.3275707e-06 -3.5482042e-06 -389.00061 0 1807033 -389.00061 -389.00061 3.4689851e-07 -8.8079321e-06 8.6169108e-06 1.2317168e-06 -389.00061 0 Loop time of 1.09255 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989323123 -389.000613698 -389.000613698 Force two-norm initial, final = 0.949925 1.5054e-08 Force max component initial, final = 0.79048 1.06678e-08 Final line search alpha, max atom move = 1 1.06678e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91409 | 0.91409 | 0.91409 | 0.0 | 83.67 Neigh | 0.047529 | 0.047529 | 0.047529 | 0.0 | 4.35 Comm | 0.032212 | 0.032212 | 0.032212 | 0.0 | 2.95 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.10 Other | | 0.09743 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1807033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807033 -388.992 -388.992 371.39702 362.66127 143.17431 608.35548 -388.992 0 1807100 -389.00039 -389.00039 -12.381122 -19.704007 -17.840043 0.40068529 -389.00039 0 1807200 -389.00066 -389.00066 -0.1740513 -0.40461679 -0.35092402 0.23338691 -389.00066 0 1807300 -389.00067 -389.00067 0.99730895 1.6253334 0.033087785 1.3335056 -389.00067 0 1807400 -389.00067 -389.00067 -0.076513477 -1.8461538 2.273083 -0.65646964 -389.00067 0 1807500 -389.00067 -389.00067 -0.24643982 -0.68121438 -0.65782995 0.59972488 -389.00067 0 1807600 -389.00067 -389.00067 -0.13354539 0.24672636 -0.40229724 -0.24506529 -389.00067 0 1807700 -389.00067 -389.00067 -0.11025688 -0.18236066 -0.15543475 0.0070247589 -389.00067 0 1807800 -389.00067 -389.00067 -0.036504087 -0.043209298 0.028307848 -0.094610811 -389.00067 0 1807900 -389.00067 -389.00067 0.00015113933 0.00020496396 -0.00029221122 0.00054066526 -389.00067 0 1808000 -389.00067 -389.00067 -5.7606486e-05 -2.8055476e-05 -6.4070161e-05 -8.069382e-05 -389.00067 0 1808100 -389.00067 -389.00067 -1.0307796e-06 -2.996222e-06 1.3766815e-06 -1.4727982e-06 -389.00067 0 1808114 -389.00067 -389.00067 -8.7807271e-06 -7.9542059e-06 -9.7292122e-06 -8.6587633e-06 -389.00067 0 Loop time of 1.22042 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992000893 -389.000668346 -389.000668346 Force two-norm initial, final = 0.898241 1.85789e-08 Force max component initial, final = 0.736916 1.1797e-08 Final line search alpha, max atom move = 1 1.1797e-08 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 82.88 Neigh | 0.0642 | 0.0642 | 0.0642 | 0.0 | 5.26 Comm | 0.03688 | 0.03688 | 0.03688 | 0.0 | 3.02 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.09 Other | | 0.1065 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1808114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808114 -389.00784 -389.00784 324.10054 341.77672 108.01706 522.50785 -389.00784 0 1808200 -389.01336 -389.01336 -10.320487 5.7397102 -9.8407095 -26.860462 -389.01336 0 1808300 -389.01341 -389.01341 -1.4390556 -1.3056429 -1.5653554 -1.4461685 -389.01341 0 1808400 -389.01341 -389.01341 -1.010276 -1.3888889 -0.63551589 -1.0064231 -389.01341 0 1808500 -389.01341 -389.01341 -0.45784922 -0.6280802 -0.53067082 -0.21479664 -389.01341 0 1808600 -389.01341 -389.01341 -0.21535194 -0.48326122 -0.061856862 -0.10093774 -389.01341 0 1808700 -389.01341 -389.01341 -0.10338577 -0.081432007 -0.066960796 -0.16176452 -389.01341 0 1808800 -389.01341 -389.01341 -0.021808445 -0.0008626214 -0.034060977 -0.030501736 -389.01341 0 1808900 -389.01341 -389.01341 -0.011468085 -0.0049296615 -0.0088494512 -0.020625144 -389.01341 0 1808976 -389.01341 -389.01341 0.00013113931 0.00050284112 7.8756526e-05 -0.00018817972 -389.01341 0 Loop time of 0.984823 on 1 procs for 862 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 = -389.007844287 -389.013412471 -389.013412471 Force two-norm initial, final = 0.784919 6.606e-07 Force max component initial, final = 0.633439 6.09843e-07 Final line search alpha, max atom move = 1 6.09843e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81479 | 0.81479 | 0.81479 | 0.0 | 82.73 Neigh | 0.052637 | 0.052637 | 0.052637 | 0.0 | 5.34 Comm | 0.03001 | 0.03001 | 0.03001 | 0.0 | 3.05 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.09 Other | | 0.08628 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1808976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808976 -389.02864 -389.02864 259.95775 292.56228 73.470232 413.84075 -389.02864 0 1809000 -389.03118 -389.03118 28.211964 31.71802 48.814757 4.1031147 -389.03118 0 1809100 -389.03171 -389.03171 1.1236415 1.3007824 1.0643766 1.0057655 -389.03171 0 1809200 -389.03171 -389.03171 0.58332976 1.0753014 -0.13397492 0.80866277 -389.03171 0 1809300 -389.03171 -389.03171 0.5670084 0.85781133 0.28733476 0.5558791 -389.03171 0 1809400 -389.03171 -389.03171 0.00029642084 0.0026436022 -0.00084517252 -0.00090916716 -389.03171 0 1809408 -389.03171 -389.03171 0.0061932394 -0.040648212 0.056776194 0.0024517361 -389.03171 0 Loop time of 0.484982 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028642426 -389.031712676 -389.031712676 Force two-norm initial, final = 0.632849 8.54766e-05 Force max component initial, final = 0.50202 6.89186e-05 Final line search alpha, max atom move = 1 6.89186e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39941 | 0.39941 | 0.39941 | 0.0 | 82.36 Neigh | 0.028791 | 0.028791 | 0.028791 | 0.0 | 5.94 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 3.05 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.10 Other | | 0.04144 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1809408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809408 -389.04822 -389.04822 187.48742 225.26484 42.351973 294.84545 -389.04822 0 1809500 -389.04962 -389.04962 -5.3387282 -3.6725659 -2.2350492 -10.108569 -389.04962 0 1809600 -389.04964 -389.04964 -0.055648065 0.079448191 -0.099635251 -0.14675714 -389.04964 0 1809700 -389.04964 -389.04964 -0.026811815 -0.045386245 0.011750189 -0.046799389 -389.04964 0 1809800 -389.04964 -389.04964 0.0029626406 0.0084342506 -0.0027330985 0.0031867698 -389.04964 0 1809900 -389.04964 -389.04964 -4.7362186e-07 8.0634384e-06 8.5495818e-06 -1.8033886e-05 -389.04964 0 1810000 -389.04964 -389.04964 3.5830848e-09 3.2634306e-08 -7.4033128e-08 5.2148076e-08 -389.04964 0 1810074 -389.04964 -389.04964 -3.5262557e-08 -3.7114109e-08 -3.1362114e-08 -3.7311447e-08 -389.04964 0 Loop time of 0.732256 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048219381 -389.04963815 -389.04963815 Force two-norm initial, final = 0.460822 7.49931e-11 Force max component initial, final = 0.357835 4.52835e-11 Final line search alpha, max atom move = 1 4.52835e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62882 | 0.62882 | 0.62882 | 0.0 | 85.87 Neigh | 0.015171 | 0.015171 | 0.015171 | 0.0 | 2.07 Comm | 0.021191 | 0.021191 | 0.021191 | 0.0 | 2.89 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Other | | 0.06623 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 1810074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810074 -389.06237 -389.06237 114.60448 150.64017 15.349836 177.82343 -389.06237 0 1810100 -389.0628 -389.0628 -8.3066809 -7.5116111 -10.285872 -7.1225599 -389.0628 0 1810200 -389.06286 -389.06286 -1.229032 -0.50431005 -1.5515313 -1.6312546 -389.06286 0 1810300 -389.06286 -389.06286 0.046108505 0.10383246 0.010115265 0.024377786 -389.06286 0 1810400 -389.06286 -389.06286 -0.0001173531 0.00024308525 -0.00031455772 -0.00028058682 -389.06286 0 1810500 -389.06286 -389.06286 -1.9404189e-06 -6.2096701e-06 2.7533477e-06 -2.3649342e-06 -389.06286 0 1810600 -389.06286 -389.06286 1.4320167e-08 3.0745249e-09 1.7711641e-08 2.2174334e-08 -389.06286 0 1810669 -389.06286 -389.06286 -1.0458924e-09 1.2521937e-09 -9.7356727e-10 -3.4163035e-09 -389.06286 0 Loop time of 0.666119 on 1 procs for 595 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 = -389.062366584 -389.062861054 -389.062861054 Force two-norm initial, final = 0.287864 6.0118e-12 Force max component initial, final = 0.215879 4.14748e-12 Final line search alpha, max atom move = 1 4.14748e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56631 | 0.56631 | 0.56631 | 0.0 | 85.02 Neigh | 0.020064 | 0.020064 | 0.020064 | 0.0 | 3.01 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 2.90 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.10 Other | | 0.05967 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 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 : 1810669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810669 -389.06864 -389.06864 45.91266 75.389384 -8.1850266 70.533624 -389.06864 0 1810700 -389.06871 -389.06871 -0.93598086 2.1670046 -2.7145019 -2.2604452 -389.06871 0 1810800 -389.06872 -389.06872 1.14639 2.5158482 0.21864213 0.7046797 -389.06872 0 1810900 -389.06872 -389.06872 0.57811447 -0.144848 1.415873 0.46331845 -389.06872 0 1811000 -389.06872 -389.06872 0.33259884 0.34338266 0.081136621 0.57327723 -389.06872 0 1811100 -389.06872 -389.06872 -0.0052083822 0.051812071 -0.0021328039 -0.065304414 -389.06872 0 1811200 -389.06872 -389.06872 1.7733294e-05 2.6177249e-05 -3.671356e-05 6.3736195e-05 -389.06872 0 1811300 -389.06872 -389.06872 1.1551139e-06 -1.1934512e-05 5.8769274e-05 -4.336942e-05 -389.06872 0 1811400 -389.06872 -389.06872 -4.5565671e-07 -6.3352478e-07 -3.1202636e-07 -4.2141898e-07 -389.06872 0 1811491 -389.06872 -389.06872 -8.1050262e-10 6.9786826e-10 3.6609984e-10 -3.495476e-09 -389.06872 0 Loop time of 0.909136 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 = -389.068639153 -389.068717467 -389.068717467 Force two-norm initial, final = 0.127271 7.49862e-12 Force max component initial, final = 0.0915395 4.24432e-12 Final line search alpha, max atom move = 1 4.24432e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78761 | 0.78761 | 0.78761 | 0.0 | 86.63 Neigh | 0.010521 | 0.010521 | 0.010521 | 0.0 | 1.16 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 2.85 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.084 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19351 ave 19351 max 19351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19351 Ave neighs/atom = 166.819 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811491 -389.06602 -389.06602 -20.241934 0.18158021 -30.0483 -30.859083 -389.06602 0 1811500 -389.06603 -389.06603 -2.2673587 -5.8134257 -5.9818922 4.9932417 -389.06603 0 1811600 -389.06604 -389.06604 0.26804408 0.30939835 0.48024082 0.014493068 -389.06604 0 1811700 -389.06604 -389.06604 0.047538738 0.04994434 0.042017806 0.050654068 -389.06604 0 1811718 -389.06604 -389.06604 0.0053610953 0.0045835059 -0.0031715297 0.01467131 -389.06604 0 Loop time of 0.239921 on 1 procs for 227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066024001 -389.066038926 -389.066038926 Force two-norm initial, final = 0.0530006 2.22453e-05 Force max component initial, final = 0.0374724 1.78154e-05 Final line search alpha, max atom move = 1 1.78154e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20604 | 0.20604 | 0.20604 | 0.0 | 85.88 Neigh | 0.0054729 | 0.0054729 | 0.0054729 | 0.0 | 2.28 Comm | 0.0069125 | 0.0069125 | 0.0069125 | 0.0 | 2.88 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.10 Other | | 0.02119 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1811718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811718 -389.05479 -389.05479 -85.835916 -74.823832 -51.96872 -130.71519 -389.05479 0 1811800 -389.05505 -389.05505 1.0040403 2.09706 -0.39331233 1.3083732 -389.05505 0 1811900 -389.05506 -389.05506 0.051623641 0.059763836 0.05066645 0.044440637 -389.05506 0 1812000 -389.05506 -389.05506 0.0076600337 0.0088398318 0.0068252659 0.0073150033 -389.05506 0 1812100 -389.05506 -389.05506 8.3614703e-05 7.0742388e-05 8.2331794e-05 9.7769929e-05 -389.05506 0 1812106 -389.05506 -389.05506 -2.6291046e-06 -2.2631987e-06 -2.0405784e-06 -3.5835366e-06 -389.05506 0 Loop time of 0.43816 on 1 procs for 388 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 = -389.054789316 -389.055058712 -389.055058712 Force two-norm initial, final = 0.196845 1.99886e-07 Force max component initial, final = 0.158723 5.43629e-08 Final line search alpha, max atom move = 0.5 2.71815e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36021 | 0.36021 | 0.36021 | 0.0 | 82.21 Neigh | 0.025171 | 0.025171 | 0.025171 | 0.0 | 5.74 Comm | 0.013456 | 0.013456 | 0.013456 | 0.0 | 3.07 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.10 Other | | 0.03879 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1812106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812106 -389.03655 -389.03655 -152.93034 -149.54122 -75.672694 -233.5771 -389.03655 0 1812200 -389.03746 -389.03746 4.6276385 3.0160289 11.386074 -0.51918727 -389.03746 0 1812300 -389.03747 -389.03747 0.36502036 0.48491046 0.169272 0.44087862 -389.03747 0 1812400 -389.03747 -389.03747 0.23696554 0.13332314 0.57967677 -0.0021033089 -389.03747 0 1812500 -389.03747 -389.03747 -0.42915457 -0.47075956 -0.49208844 -0.32461572 -389.03747 0 1812600 -389.03747 -389.03747 -0.0076839013 -0.019852094 -0.028188011 0.024988401 -389.03747 0 1812700 -389.03747 -389.03747 0.0019186256 0.0089534463 -0.00085365106 -0.0023439184 -389.03747 0 1812741 -389.03747 -389.03747 0.010546703 0.024085269 -0.0052424161 0.012797255 -389.03747 0 Loop time of 0.702165 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036551013 -389.037469511 -389.037469511 Force two-norm initial, final = 0.355032 3.5232e-05 Force max component initial, final = 0.283587 2.92366e-05 Final line search alpha, max atom move = 1 2.92366e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5864 | 0.5864 | 0.5864 | 0.0 | 83.51 Neigh | 0.031356 | 0.031356 | 0.031356 | 0.0 | 4.47 Comm | 0.020986 | 0.020986 | 0.020986 | 0.0 | 2.99 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Other | | 0.06258 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1812741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812741 -389.01449 -389.01449 -223.59645 -223.69344 -102.97068 -344.12524 -389.01449 0 1812800 -389.01655 -389.01655 -20.351349 -15.981331 -22.526611 -22.546103 -389.01655 0 1812900 -389.01664 -389.01664 2.5483849 0.37430419 3.0733071 4.1975435 -389.01664 0 1813000 -389.01665 -389.01665 2.8149935 3.4281987 3.9228019 1.0939799 -389.01665 0 1813100 -389.01666 -389.01666 1.3050402 1.0761144 1.0235599 1.8154463 -389.01666 0 1813200 -389.01666 -389.01666 -1.4468405 -1.4396674 -3.2025009 0.30164687 -389.01666 0 1813300 -389.01667 -389.01667 -0.89363379 0.025293036 -0.65580254 -2.0503919 -389.01667 0 1813400 -389.01667 -389.01667 -1.3016432 -1.6400143 -1.4059898 -0.85892538 -389.01667 0 1813500 -389.01667 -389.01667 -0.30717492 -0.21366098 -0.35279956 -0.35506421 -389.01667 0 1813600 -389.01667 -389.01667 3.5616666e-05 -0.00057172343 -5.8891968e-05 0.00073746539 -389.01667 0 1813700 -389.01667 -389.01667 -0.00016484808 -0.00015094393 -0.00017258342 -0.00017101689 -389.01667 0 1813714 -389.01667 -389.01667 2.0595186e-05 2.6937681e-05 2.197769e-05 1.2870189e-05 -389.01667 0 Loop time of 1.06295 on 1 procs for 973 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014486276 -389.016669218 -389.016669218 Force two-norm initial, final = 0.522534 4.71919e-08 Force max component initial, final = 0.417697 3.26869e-08 Final line search alpha, max atom move = 1 3.26869e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90061 | 0.90061 | 0.90061 | 0.0 | 84.73 Neigh | 0.03387 | 0.03387 | 0.03387 | 0.0 | 3.19 Comm | 0.031551 | 0.031551 | 0.031551 | 0.0 | 2.97 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.10 Other | | 0.09569 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 1813714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813714 -388.9938 -388.9938 -296.3196 -292.51235 -133.75548 -462.69096 -388.9938 0 1813800 -388.99812 -388.99812 -2.1407906 -2.4937436 -4.8159095 0.88728138 -388.99812 0 1813900 -388.99822 -388.99822 1.0714838 2.2804524 1.1453101 -0.21131116 -388.99822 0 1814000 -388.99822 -388.99822 0.70503782 0.58790091 1.3608998 0.16631276 -388.99822 0 1814100 -388.99822 -388.99822 -0.1376084 -0.64847053 -0.43375621 0.66940154 -388.99822 0 1814200 -388.99822 -388.99822 0.00038989341 -0.0022323711 -7.8891211e-05 0.0034809426 -388.99822 0 1814233 -388.99822 -388.99822 -0.00017818521 -0.0006510355 0.0004006332 -0.00028415333 -388.99822 0 Loop time of 0.614857 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 = -388.993799249 -388.998220201 -388.998220201 Force two-norm initial, final = 0.696057 2.13632e-06 Force max component initial, final = 0.56138 7.89516e-07 Final line search alpha, max atom move = 1 7.89516e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49335 | 0.49335 | 0.49335 | 0.0 | 80.24 Neigh | 0.048621 | 0.048621 | 0.048621 | 0.0 | 7.91 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 3.16 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.10 Other | | 0.05272 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1814233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814233 -388.98231 -388.98231 -365.41888 -346.02941 -165.93485 -584.29237 -388.98231 0 1814300 -388.99008 -388.99008 -20.754354 -18.424516 -30.99956 -12.838986 -388.99008 0 1814400 -388.99028 -388.99028 -2.1040758 -14.713429 9.157046 -0.75584447 -388.99028 0 1814500 -388.99028 -388.99028 0.97906374 0.36670753 2.1586599 0.4118238 -388.99028 0 1814600 -388.99028 -388.99028 -0.86718055 2.5080535 -0.20287879 -4.9067164 -388.99028 0 1814700 -388.99028 -388.99028 -0.37541549 -0.5165067 -0.22084251 -0.38889726 -388.99028 0 1814800 -388.99028 -388.99028 -0.042153375 -0.013516225 0.090248269 -0.20319217 -388.99028 0 1814900 -388.99028 -388.99028 -0.21051364 -0.29612178 -0.17077567 -0.16464345 -388.99028 0 1815000 -388.99028 -388.99028 -0.016695047 -0.061029578 -0.0058285381 0.016772975 -388.99028 0 1815100 -388.99028 -388.99028 -6.6416719e-07 0.00078577634 -0.0001838361 -0.00060393274 -388.99028 0 1815200 -388.99028 -388.99028 -7.4249948e-06 1.5104278e-05 -1.3983886e-05 -2.3395377e-05 -388.99028 0 1815300 -388.99028 -388.99028 9.5612331e-08 -7.7753161e-08 3.2945749e-08 3.316444e-07 -388.99028 0 1815400 -388.99028 -388.99028 2.1924668e-09 5.5396299e-09 2.5509483e-09 -1.5131777e-09 -388.99028 0 1815422 -388.99028 -388.99028 5.8074318e-09 2.4688855e-09 6.6400979e-09 8.3133119e-09 -388.99028 0 Loop time of 1.30573 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982312216 -388.990283389 -388.990283389 Force two-norm initial, final = 0.864266 1.36265e-11 Force max component initial, final = 0.708483 1.00802e-11 Final line search alpha, max atom move = 1 1.00802e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 85.00 Neigh | 0.03931 | 0.03931 | 0.03931 | 0.0 | 3.01 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 2.95 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.10 Other | | 0.1165 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1815422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815422 -388.99055 -388.99055 -425.76836 -376.84172 -197.87131 -702.59204 -388.99055 0 1815500 -389.00264 -389.00264 -69.255255 7.9021935 -137.72647 -77.941488 -389.00264 0 1815600 -389.00312 -389.00312 -17.093993 -15.309099 -6.9421882 -29.030693 -389.00312 0 1815700 -389.00315 -389.00315 -7.37052 -12.248616 -5.6849104 -4.178034 -389.00315 0 1815800 -389.00316 -389.00316 -4.2749613 -6.6193919 -0.85603215 -5.34946 -389.00316 0 1815900 -389.00316 -389.00316 -2.0686127 -2.7263839 -0.26520872 -3.2142455 -389.00316 0 1816000 -389.00317 -389.00317 -1.6880311 -3.3826509 -1.3237118 -0.35773057 -389.00317 0 1816100 -389.00317 -389.00317 -0.7279756 -0.26052241 -0.47192028 -1.4514841 -389.00317 0 1816200 -389.00317 -389.00317 0.48159004 0.78445326 0.8871752 -0.22685833 -389.00317 0 1816300 -389.00317 -389.00317 0.017872064 0.022116845 0.028054745 0.0034446019 -389.00317 0 1816400 -389.00317 -389.00317 0.0020028685 0.01275594 0.00034405757 -0.0070913917 -389.00317 0 1816500 -389.00317 -389.00317 -0.036060256 -0.022883594 -0.044759268 -0.040537906 -389.00317 0 1816520 -389.00317 -389.00317 -0.029547459 -0.03099695 -0.032274314 -0.025371113 -389.00317 0 Loop time of 1.23864 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 = -388.99054619 -389.003170327 -389.003170327 Force two-norm initial, final = 1.01697 6.26316e-05 Force max component initial, final = 0.851191 3.90529e-05 Final line search alpha, max atom move = 1 3.90529e-05 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 82.62 Neigh | 0.067898 | 0.067898 | 0.067898 | 0.0 | 5.48 Comm | 0.037901 | 0.037901 | 0.037901 | 0.0 | 3.06 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.10 Other | | 0.108 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816520 -389.0294 -389.0294 -464.99553 -374.75518 -223.48092 -796.75049 -389.0294 0 1816600 -389.04513 -389.04513 42.933934 -16.368563 92.165806 53.004558 -389.04513 0 1816700 -389.04572 -389.04572 -25.013361 -25.127021 -25.753982 -24.159081 -389.04572 0 1816800 -389.04576 -389.04576 1.0039574 1.5821889 0.18103125 1.2486519 -389.04576 0 1816900 -389.04576 -389.04576 -0.36493312 -1.6490454 0.94750312 -0.39325711 -389.04576 0 1817000 -389.04576 -389.04576 -1.8162161e-05 0.0018803673 -0.00068863904 -0.0012462147 -389.04576 0 1817100 -389.04576 -389.04576 -0.00012243337 -0.00013429037 -0.00011565719 -0.00011735255 -389.04576 0 1817200 -389.04576 -389.04576 8.6794702e-09 -1.2004832e-07 5.7982274e-08 8.8104456e-08 -389.04576 0 1817300 -389.04576 -389.04576 9.6578569e-09 -6.9336425e-09 9.7685532e-11 3.5809528e-08 -389.04576 0 1817340 -389.04576 -389.04576 9.3991843e-09 2.2192583e-08 2.8019558e-09 3.203014e-09 -389.04576 0 Loop time of 0.924964 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029398716 -389.045762441 -389.045762441 Force two-norm initial, final = 1.12642 3.01442e-11 Force max component initial, final = 0.964183 2.68211e-11 Final line search alpha, max atom move = 1 2.68211e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75519 | 0.75519 | 0.75519 | 0.0 | 81.65 Neigh | 0.060675 | 0.060675 | 0.060675 | 0.0 | 6.56 Comm | 0.028532 | 0.028532 | 0.028532 | 0.0 | 3.08 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.10 Other | | 0.07949 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1817340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817340 -389.10273 -389.10273 -467.54358 -334.15379 -232.82614 -835.65081 -389.10273 0 1817400 -389.11803 -389.11803 191.3449 338.70926 75.767975 159.55746 -389.11803 0 1817500 -389.11908 -389.11908 -13.479529 -22.439486 -9.0052942 -8.9938066 -389.11908 0 1817600 -389.11912 -389.11912 -13.190927 -14.202565 -17.077284 -8.2929337 -389.11912 0 1817700 -389.11917 -389.11917 -1.8603055 -1.8143825 -0.45994463 -3.3065896 -389.11917 0 1817800 -389.11922 -389.11922 -1.5573087 -1.2920394 -1.8681157 -1.511771 -389.11922 0 1817900 -389.11922 -389.11922 0.18984302 -0.73749962 1.258253 0.048775709 -389.11922 0 1818000 -389.11922 -389.11922 -0.20037181 0.033770133 -0.38800577 -0.24687978 -389.11922 0 1818100 -389.11922 -389.11922 -0.0036748488 -0.0046251747 0.0020892239 -0.0084885957 -389.11922 0 1818200 -389.11922 -389.11922 1.4794802e-05 0.00013666622 -0.0010270628 0.00093478103 -389.11922 0 1818212 -389.11922 -389.11922 0.0052954778 0.0063070284 0.0040087357 0.0055706693 -389.11922 0 Loop time of 1.05703 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 = -389.102726361 -389.119224941 -389.119224941 Force two-norm initial, final = 1.1546 1.19205e-05 Force max component initial, final = 1.00999 7.61259e-06 Final line search alpha, max atom move = 1 7.61259e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82405 | 0.82405 | 0.82405 | 0.0 | 77.96 Neigh | 0.10883 | 0.10883 | 0.10883 | 0.0 | 10.30 Comm | 0.034552 | 0.034552 | 0.034552 | 0.0 | 3.27 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.10 Other | | 0.0884 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1818212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818212 -389.2018 -389.2018 -431.96007 -267.74822 -221.36591 -806.76609 -389.2018 0 1818300 -389.21413 -389.21413 -35.207543 -21.448064 -38.528729 -45.645837 -389.21413 0 1818400 -389.21506 -389.21506 17.594152 14.068101 24.53206 14.182294 -389.21506 0 1818500 -389.21516 -389.21516 -1.8447471 -7.3450556 3.1797117 -1.3688973 -389.21516 0 1818600 -389.21516 -389.21516 -1.0174743 -0.66998221 -1.1078909 -1.2745498 -389.21516 0 1818700 -389.21516 -389.21516 -0.53494539 -1.2937133 -0.27256053 -0.038562397 -389.21516 0 1818800 -389.21516 -389.21516 -0.34644388 -0.19245628 -0.75852162 -0.088353729 -389.21516 0 1818900 -389.21516 -389.21516 -0.072292409 -0.084084649 -0.032776125 -0.10001645 -389.21516 0 1819000 -389.21516 -389.21516 -0.024138964 -0.021415579 -0.028390395 -0.022610918 -389.21516 0 1819100 -389.21516 -389.21516 -0.00044202969 0.00046316701 -0.00079171841 -0.00099753768 -389.21516 0 1819200 -389.21516 -389.21516 -4.0273975e-06 -2.9895183e-06 -4.7273163e-06 -4.3653578e-06 -389.21516 0 1819300 -389.21516 -389.21516 4.6128739e-08 -3.9860658e-08 3.4713956e-07 -1.6889269e-07 -389.21516 0 1819360 -389.21516 -389.21516 4.8520108e-10 -1.0426902e-08 2.046108e-09 9.8363977e-09 -389.21516 0 Loop time of 1.32662 on 1 procs for 1148 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201795587 -389.215162703 -389.215162703 Force two-norm initial, final = 1.0923 2.05343e-11 Force max component initial, final = 0.973932 1.25723e-11 Final line search alpha, max atom move = 1 1.25723e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0711 | 1.0711 | 1.0711 | 0.0 | 80.74 Neigh | 0.098063 | 0.098063 | 0.098063 | 0.0 | 7.39 Comm | 0.041482 | 0.041482 | 0.041482 | 0.0 | 3.13 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.09 Other | | 0.1145 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 194 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819360 -389.31103 -389.31103 -373.28026 -199.84829 -193.6215 -726.37098 -389.31103 0 1819400 -389.31912 -389.31912 34.145232 84.792369 37.704618 -20.061291 -389.31912 0 1819500 -389.32034 -389.32034 0.098699197 1.2830298 -1.4272595 0.4403273 -389.32034 0 1819600 -389.32036 -389.32036 -1.7955378 -0.74650809 0.7826309 -5.4227362 -389.32036 0 1819700 -389.32036 -389.32036 0.58029561 0.62194386 0.36252275 0.75642021 -389.32036 0 1819800 -389.32036 -389.32036 0.0065330825 0.0046673564 0.0056370714 0.0092948198 -389.32036 0 1819833 -389.32036 -389.32036 0.0095992124 0.012080698 0.0085733474 0.0081435919 -389.32036 0 Loop time of 0.55213 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311030792 -389.320364277 -389.320364277 Force two-norm initial, final = 0.967633 2.05064e-05 Force max component initial, final = 0.87604 1.45557e-05 Final line search alpha, max atom move = 1 1.45557e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43059 | 0.43059 | 0.43059 | 0.0 | 77.99 Neigh | 0.057371 | 0.057371 | 0.057371 | 0.0 | 10.39 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 3.27 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.04547 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 114 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 : 1819833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819833 -389.41614 -389.41614 -308.44921 -149.11545 -157.22154 -619.01065 -389.41614 0 1819900 -389.42183 -389.42183 20.450652 12.804252 14.666329 33.881376 -389.42183 0 1820000 -389.42202 -389.42202 -0.7066991 -1.3121345 -0.088267185 -0.71969558 -389.42202 0 1820100 -389.42203 -389.42203 -0.14293833 -0.0082665341 -0.64861976 0.2280713 -389.42203 0 1820200 -389.42203 -389.42203 0.21360627 0.26507679 -0.11882957 0.49457159 -389.42203 0 1820300 -389.42203 -389.42203 0.030754265 0.023655365 0.029191672 0.039415759 -389.42203 0 1820400 -389.42203 -389.42203 0.0001057391 -5.9867594e-05 -0.0011585325 0.0015356174 -389.42203 0 1820500 -389.42203 -389.42203 2.1969604e-05 2.0686076e-05 2.3446697e-05 2.177604e-05 -389.42203 0 1820588 -389.42203 -389.42203 -2.1788611e-08 -6.5318261e-09 -3.03107e-08 -2.8523306e-08 -389.42203 0 Loop time of 0.838953 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416138601 -389.422027842 -389.422027842 Force two-norm initial, final = 0.815213 1.66683e-10 Force max component initial, final = 0.746022 3.65109e-11 Final line search alpha, max atom move = 1 3.65109e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68109 | 0.68109 | 0.68109 | 0.0 | 81.18 Neigh | 0.057105 | 0.057105 | 0.057105 | 0.0 | 6.81 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 3.15 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.10 Other | | 0.07341 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1820588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820588 -389.50696 -389.50696 -248.37878 -123.76989 -118.17241 -503.19404 -389.50696 0 1820600 -389.50944 -389.50944 -37.231936 -42.593274 -43.943862 -25.158673 -389.50944 0 1820700 -389.51034 -389.51034 -25.116766 -30.329041 -43.412732 -1.6085257 -389.51034 0 1820800 -389.51037 -389.51037 -2.6952066 -2.7916948 -3.4648574 -1.8290676 -389.51037 0 1820900 -389.51037 -389.51037 -0.13727877 -0.055125193 -0.19212065 -0.16459048 -389.51037 0 1821000 -389.51037 -389.51037 0.11495146 0.14598847 0.12171615 0.077149753 -389.51037 0 1821100 -389.51037 -389.51037 0.00048982696 0.0026546041 -0.00044428548 -0.00074083772 -389.51037 0 1821200 -389.51037 -389.51037 7.2546705e-06 0.00016665413 -5.235507e-05 -9.2535047e-05 -389.51037 0 1821300 -389.51037 -389.51037 8.8719007e-08 1.1544095e-07 1.1552504e-07 3.5191038e-08 -389.51037 0 1821400 -389.51037 -389.51037 -2.6587959e-08 -1.1911319e-08 -4.4507691e-08 -2.3344867e-08 -389.51037 0 1821453 -389.51037 -389.51037 1.123613e-09 1.4813568e-09 1.2505434e-09 6.3893873e-10 -389.51037 0 Loop time of 0.989112 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506960955 -389.510367605 -389.510367605 Force two-norm initial, final = 0.659194 7.19761e-12 Force max component initial, final = 0.606125 2.12652e-12 Final line search alpha, max atom move = 1 2.12652e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81339 | 0.81339 | 0.81339 | 0.0 | 82.23 Neigh | 0.056738 | 0.056738 | 0.056738 | 0.0 | 5.74 Comm | 0.030414 | 0.030414 | 0.030414 | 0.0 | 3.07 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.09 Other | | 0.08747 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 110 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821453 -389.57738 -389.57738 -191.06586 -113.81448 -79.182174 -380.20093 -389.57738 0 1821500 -389.57901 -389.57901 -80.58816 -87.83501 -53.224598 -100.70487 -389.57901 0 1821600 -389.5791 -389.5791 3.1111994 -0.21481683 3.0521311 6.4962839 -389.5791 0 1821700 -389.57911 -389.57911 0.37064408 -0.34763219 0.87973405 0.57983038 -389.57911 0 1821800 -389.57911 -389.57911 0.23256524 0.73938462 -0.044118314 0.002429421 -389.57911 0 1821900 -389.57911 -389.57911 -0.00016642277 0.0020216111 -0.0015539979 -0.00096688157 -389.57911 0 1821962 -389.57911 -389.57911 1.4562458e-06 -2.1956093e-05 -6.1481125e-06 3.2472943e-05 -389.57911 0 Loop time of 0.570932 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577382507 -389.579110211 -389.579110211 Force two-norm initial, final = 0.500433 1.73701e-07 Force max component initial, final = 0.4578 3.9106e-08 Final line search alpha, max atom move = 1 3.9106e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4616 | 0.4616 | 0.4616 | 0.0 | 80.85 Neigh | 0.042194 | 0.042194 | 0.042194 | 0.0 | 7.39 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 3.15 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.04855 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1821962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821962 -389.62425 -389.62425 -127.96666 -92.791091 -41.387876 -249.72101 -389.62425 0 1822000 -389.62488 -389.62488 -11.419968 -27.838059 2.2760698 -8.6979159 -389.62488 0 1822100 -389.62493 -389.62493 0.069552878 0.06143496 0.26584326 -0.11861958 -389.62493 0 1822200 -389.62493 -389.62493 0.33132213 0.39756113 0.29148661 0.30491865 -389.62493 0 1822300 -389.62493 -389.62493 -0.00090232587 -0.0014664241 -0.0013757813 0.00013522776 -389.62493 0 1822400 -389.62493 -389.62493 -1.0201278e-05 0.00025259562 -0.00026741322 -1.5786237e-05 -389.62493 0 1822500 -389.62493 -389.62493 -1.646581e-08 2.0741022e-07 -9.3271078e-08 -1.6353657e-07 -389.62493 0 1822572 -389.62493 -389.62493 -2.1630264e-10 -6.1074925e-10 -3.565368e-11 -2.5049964e-12 -389.62493 0 Loop time of 0.668594 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 = -389.624247907 -389.624928926 -389.624928926 Force two-norm initial, final = 0.332443 4.0572e-12 Force max component initial, final = 0.300609 1.46388e-12 Final line search alpha, max atom move = 1 1.46388e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56973 | 0.56973 | 0.56973 | 0.0 | 85.21 Neigh | 0.017551 | 0.017551 | 0.017551 | 0.0 | 2.63 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 2.94 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.09 Other | | 0.06089 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 1822572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822572 -389.64699 -389.64699 -62.745044 -60.047462 -6.9871891 -121.20048 -389.64699 0 1822600 -389.64713 -389.64713 3.6077994 15.957877 -3.9146202 -1.2198584 -389.64713 0 1822700 -389.64714 -389.64714 -0.12759593 0.19231654 -0.15406459 -0.42103975 -389.64714 0 1822800 -389.64715 -389.64715 0.020220383 0.078632163 -0.073264875 0.055293862 -389.64715 0 1822900 -389.64715 -389.64715 0.01661981 -0.025151847 -0.0091028491 0.084114125 -389.64715 0 1823000 -389.64715 -389.64715 0.0016210674 0.0015272849 0.0044053405 -0.0010694232 -389.64715 0 1823100 -389.64715 -389.64715 9.8003414e-07 1.8324623e-06 1.4087863e-06 -3.0114614e-07 -389.64715 0 1823200 -389.64715 -389.64715 8.724367e-09 3.522288e-08 4.6991998e-09 -1.3748979e-08 -389.64715 0 1823252 -389.64715 -389.64715 -3.3704485e-09 9.5522905e-11 7.4466288e-09 -1.7653497e-08 -389.64715 0 Loop time of 0.696336 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646994158 -389.647145145 -389.647145145 Force two-norm initial, final = 0.166458 3.21072e-11 Force max component initial, final = 0.145874 2.12481e-11 Final line search alpha, max atom move = 1 2.12481e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60325 | 0.60325 | 0.60325 | 0.0 | 86.63 Neigh | 0.010058 | 0.010058 | 0.010058 | 0.0 | 1.44 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 2.84 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.06244 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823252 -389.64746 -389.64746 -0.70907708 -22.962901 22.205263 -1.3695928 -389.64746 0 1823300 -389.64746 -389.64746 -0.11332213 -0.12502462 -0.10508415 -0.10985763 -389.64746 0 1823400 -389.64746 -389.64746 1.0045374e-05 0.00038599705 -0.00019959323 -0.00015626769 -389.64746 0 1823500 -389.64746 -389.64746 7.7667894e-07 -2.3488027e-06 2.0675469e-06 2.6112926e-06 -389.64746 0 1823600 -389.64746 -389.64746 -5.3824978e-09 -5.6981654e-09 -2.7263117e-09 -7.7230162e-09 -389.64746 0 1823604 -389.64746 -389.64746 1.3673393e-08 1.2562777e-08 1.6699979e-08 1.1757425e-08 -389.64746 0 Loop time of 0.372789 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.647456964 -389.647457996 -389.647457996 Force two-norm initial, final = 0.038481 2.95456e-11 Force max component initial, final = 0.0276353 2.00973e-11 Final line search alpha, max atom move = 1 2.00973e-11 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32736 | 0.32736 | 0.32736 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010448 | 0.010448 | 0.010448 | 0.0 | 2.80 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.10 Other | | 0.03452 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823604 -389.62934 -389.62934 54.87606 13.849146 44.982695 105.79634 -389.62934 0 1823700 -389.62944 -389.62944 1.6152514 1.2137859 0.28770649 3.3442617 -389.62944 0 1823800 -389.62945 -389.62945 0.84107778 0.13081594 0.87123339 1.521184 -389.62945 0 1823900 -389.62945 -389.62945 0.8352733 0.11368754 1.2258258 1.1663066 -389.62945 0 1824000 -389.62945 -389.62945 0.13939618 0.10495555 0.1671393 0.14609369 -389.62945 0 1824100 -389.62945 -389.62945 0.0054203488 0.0174816 0.0024939122 -0.003714466 -389.62945 0 1824200 -389.62945 -389.62945 5.1316834e-06 5.5168239e-06 7.2467944e-06 2.6314318e-06 -389.62945 0 1824300 -389.62945 -389.62945 1.6832009e-06 1.3422779e-06 3.681687e-06 2.5637795e-08 -389.62945 0 1824393 -389.62945 -389.62945 2.2377684e-09 -7.4002518e-09 7.1637869e-09 6.9497702e-09 -389.62945 0 Loop time of 0.857048 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.629341914 -389.629445972 -389.629445972 Force two-norm initial, final = 0.141904 1.9334e-11 Force max component initial, final = 0.127323 8.90698e-12 Final line search alpha, max atom move = 1 8.90698e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7363 | 0.7363 | 0.7363 | 0.0 | 85.91 Neigh | 0.017195 | 0.017195 | 0.017195 | 0.0 | 2.01 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 2.88 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.07792 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824393 -389.59761 -389.59761 101.69377 47.109195 60.551042 197.42106 -389.59761 0 1824400 -389.5978 -389.5978 8.1058965 4.5658463 5.3218889 14.429954 -389.5978 0 1824500 -389.59796 -389.59796 -0.26592619 -0.32993152 -1.0702992 0.60245214 -389.59796 0 1824600 -389.59796 -389.59796 -0.042862317 -0.04326385 -0.10422436 0.018901255 -389.59796 0 1824700 -389.59796 -389.59796 0.097610672 0.13527503 0.085414085 0.072142896 -389.59796 0 1824800 -389.59796 -389.59796 -0.0056584322 -0.0045410317 0.0004381201 -0.012872385 -389.59796 0 1824900 -389.59796 -389.59796 -9.2500503e-06 4.2939821e-05 -8.393246e-06 -6.2296726e-05 -389.59796 0 1825000 -389.59796 -389.59796 1.4185093e-06 1.5741875e-06 1.6679761e-06 1.0133643e-06 -389.59796 0 1825100 -389.59796 -389.59796 -6.8736351e-09 -4.0828444e-08 -6.4355121e-10 2.085109e-08 -389.59796 0 1825200 -389.59796 -389.59796 5.1937496e-08 5.0774607e-08 5.9997228e-08 4.5040652e-08 -389.59796 0 1825222 -389.59796 -389.59796 -1.8561547e-09 -2.6850858e-09 -1.2277293e-09 -1.655649e-09 -389.59796 0 Loop time of 0.914639 on 1 procs for 829 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.59760552 -389.597958309 -389.597958309 Force two-norm initial, final = 0.259318 6.28765e-12 Force max component initial, final = 0.237608 3.23218e-12 Final line search alpha, max atom move = 1 3.23218e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77946 | 0.77946 | 0.77946 | 0.0 | 85.22 Neigh | 0.025281 | 0.025281 | 0.025281 | 0.0 | 2.76 Comm | 0.026817 | 0.026817 | 0.026817 | 0.0 | 2.93 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.09 Other | | 0.08204 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 52 Dangerous builds = 34 All done Total wall time: 0:32:35 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.82662 -388.82662 1769.7864 666.83021 666.83021 3975.6986 -388.82662 0 100 -389.44626 -389.44626 47.316987 28.513626 28.512702 84.924632 -389.44626 0 200 -389.46643 -389.46643 123.54792 171.30607 4.498629 194.83907 -389.46643 0 300 -389.46821 -389.46821 200.68726 243.55887 107.51175 250.99116 -389.46821 0 400 -389.46889 -389.46889 1.7198212 0.96097334 2.2680492 1.9304411 -389.46889 0 500 -389.4689 -389.4689 -0.22034069 -0.85324923 -0.0049182299 0.1971454 -389.4689 0 600 -389.4689 -389.4689 0.57278427 0.30181523 0.66369161 0.75284596 -389.4689 0 700 -389.4689 -389.4689 0.1098585 -0.0084078333 0.37746658 -0.039483238 -389.4689 0 800 -389.4689 -389.4689 0.0019338288 -0.013340536 0.028213386 -0.0090713634 -389.4689 0 900 -389.4689 -389.4689 1.182103e-05 8.717495e-06 2.8372272e-05 -1.6266772e-06 -389.4689 0 1000 -389.4689 -389.4689 1.823229e-06 4.6586732e-06 2.2144335e-06 -1.4034196e-06 -389.4689 0 1100 -389.4689 -389.4689 2.3231232e-09 2.3311481e-07 1.2643199e-07 -3.5257743e-07 -389.4689 0 1177 -389.4689 -389.4689 -1.9817912e-09 -1.7674586e-09 -2.2553474e-09 -1.9225676e-09 -389.4689 0 Loop time of 1.28951 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826622591 -389.468900896 -389.468900896 Force two-norm initial, final = 5.31476 5.59103e-12 Force max component initial, final = 4.78042 2.72501e-12 Final line search alpha, max atom move = 1 2.72501e-12 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98557 | 0.98557 | 0.98557 | 0.0 | 76.43 Neigh | 0.15688 | 0.15688 | 0.15688 | 0.0 | 12.17 Comm | 0.04381 | 0.04381 | 0.04381 | 0.0 | 3.40 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.103 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19564 ave 19564 max 19564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19564 Ave neighs/atom = 168.655 Neighbor list builds = 347 Dangerous builds = 244 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177 -389.20712 -389.20712 -1081.2441 -902.49982 -882.72569 -1458.5068 -389.20712 0 1200 -389.55096 -389.55096 15.660936 48.438111 91.369557 -92.824861 -389.55096 0 1300 -389.61819 -389.61819 106.29623 -31.885485 177.20479 173.56939 -389.61819 0 1400 -389.63218 -389.63218 105.86052 161.24836 -39.67509 196.00829 -389.63218 0 1500 -389.64087 -389.64087 141.39963 46.709773 80.346568 297.14254 -389.64087 0 1600 -389.64843 -389.64843 -16.003 -20.32447 -14.778052 -12.906479 -389.64843 0 1700 -389.6497 -389.6497 2.6134386 -0.69162789 5.6085461 2.9233976 -389.6497 0 1800 -389.64985 -389.64985 -1.0868647 -0.42600907 -0.89666382 -1.9379211 -389.64985 0 1900 -389.64985 -389.64985 -0.15048363 -0.16874691 -0.61574077 0.33303679 -389.64985 0 2000 -389.64986 -389.64986 0.44424776 0.56818668 0.42338655 0.34117006 -389.64986 0 2100 -389.64986 -389.64986 0.2436535 -0.025883589 0.43418132 0.32266276 -389.64986 0 2200 -389.64986 -389.64986 0.12302149 -0.043999414 0.23961317 0.17345072 -389.64986 0 2300 -389.64986 -389.64986 0.077404488 0.11296499 0.37970441 -0.26045594 -389.64986 0 2400 -389.64986 -389.64986 0.12304513 0.22686622 0.10447654 0.037792628 -389.64986 0 2500 -389.64986 -389.64986 -0.14824251 -0.14661251 -0.14820204 -0.14991299 -389.64986 0 2600 -389.64986 -389.64986 -0.1587525 -0.026018084 -0.18423025 -0.26600916 -389.64986 0 2642 -389.64986 -389.64986 0.010599272 0.011835198 0.011821219 0.0081413981 -389.64986 0 Loop time of 1.5998 on 1 procs for 1465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207123765 -389.64985561 -389.64985561 Force two-norm initial, final = 2.49454 4.62724e-05 Force max component initial, final = 1.76163 1.42447e-05 Final line search alpha, max atom move = 1 1.42447e-05 Iterations, force evaluations = 1465 2929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 77.17 Neigh | 0.18533 | 0.18533 | 0.18533 | 0.0 | 11.58 Comm | 0.053972 | 0.053972 | 0.053972 | 0.0 | 3.37 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1257 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 412 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2642 -389.64959 -389.64959 0.79716011 -3.2093759 4.0800914 1.5207647 -389.64959 0 2700 -389.64959 -389.64959 -0.023532593 -0.067085227 -0.042625249 0.039112699 -389.64959 0 2800 -389.64959 -389.64959 2.6689934e-05 -0.00020700545 7.4111828e-05 0.00021296343 -389.64959 0 2900 -389.64959 -389.64959 9.2884854e-07 -5.4824199e-06 -1.8197768e-05 2.6466734e-05 -389.64959 0 3000 -389.64959 -389.64959 4.6185239e-07 6.4154849e-07 5.7747429e-07 1.6653439e-07 -389.64959 0 3096 -389.64959 -389.64959 2.4291464e-08 -1.6059551e-08 8.3086533e-09 8.0625292e-08 -389.64959 0 Loop time of 0.438605 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649586133 -389.649586182 -389.649586182 Force two-norm initial, final = 0.00652165 1.04524e-10 Force max component initial, final = 0.00491025 9.70297e-11 Final line search alpha, max atom move = 1 9.70297e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01216 | 0.01216 | 0.01216 | 0.0 | 2.77 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.10 Other | | 0.03843 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3096 -389.64879 -389.64879 2.3404526 -2.1857128 4.7065626 4.5005079 -389.64879 0 3100 -389.64879 -389.64879 -0.37971112 -3.3173165 0.39755355 1.7806296 -389.64879 0 3200 -389.64879 -389.64879 -0.002982009 -0.003922246 -0.0026921105 -0.0023316704 -389.64879 0 3300 -389.64879 -389.64879 -1.8220915e-05 -2.2640785e-05 -1.1700961e-05 -2.0320999e-05 -389.64879 0 3400 -389.64879 -389.64879 -2.2167553e-05 -2.9173453e-05 -2.4799909e-05 -1.2529297e-05 -389.64879 0 3412 -389.64879 -389.64879 -1.1584535e-06 -4.2953805e-07 -9.5945783e-06 6.548756e-06 -389.64879 0 Loop time of 0.313133 on 1 procs for 316 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 = -389.648788473 -389.648788689 -389.648788689 Force two-norm initial, final = 0.00835089 1.93026e-08 Force max component initial, final = 0.00566419 1.15467e-08 Final line search alpha, max atom move = 1 1.15467e-08 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27619 | 0.27619 | 0.27619 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085566 | 0.0085566 | 0.0085566 | 0.0 | 2.73 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.10 Other | | 0.02801 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3412 -389.64748 -389.64748 3.8649623 -1.1536495 5.317161 7.4313755 -389.64748 0 3500 -389.64748 -389.64748 -0.063398861 -0.095006045 -0.054381931 -0.040808606 -389.64748 0 3600 -389.64748 -389.64748 -0.076692865 -0.050633127 -0.037414718 -0.14203075 -389.64748 0 3686 -389.64748 -389.64748 -0.0052182669 -0.0090042344 -0.002043703 -0.0046068632 -389.64748 0 Loop time of 0.270403 on 1 procs for 274 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 = -389.647480178 -389.64748072 -389.64748072 Force two-norm initial, final = 0.0112527 2.08227e-05 Force max component initial, final = 0.00894344 1.08365e-05 Final line search alpha, max atom move = 1 1.08365e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23821 | 0.23821 | 0.23821 | 0.0 | 88.10 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.30 Comm | 0.0074708 | 0.0074708 | 0.0074708 | 0.0 | 2.76 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.10 Other | | 0.0236 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3686 -389.64568 -389.64568 5.3549291 -0.13693309 5.8983543 10.303366 -389.64568 0 3700 -389.64568 -389.64568 0.7157559 -1.4320978 2.1511102 1.4282552 -389.64568 0 3800 -389.64568 -389.64568 0.14111186 -0.14834683 0.54808524 0.023597164 -389.64568 0 3900 -389.64568 -389.64568 0.037743736 0.048616901 0.025483286 0.03913102 -389.64568 0 4000 -389.64568 -389.64568 0.026427263 0.034138923 0.009652574 0.035490291 -389.64568 0 4100 -389.64568 -389.64568 0.0017851644 -0.0015559765 0.0066014953 0.00030997432 -389.64568 0 4175 -389.64568 -389.64568 -1.9473009e-05 -1.2144894e-05 -2.5316586e-05 -2.0957548e-05 -389.64568 0 Loop time of 0.519179 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.645679834 -389.645680852 -389.645680852 Force two-norm initial, final = 0.0145361 4.88868e-08 Force max component initial, final = 0.0123999 3.0468e-08 Final line search alpha, max atom move = 1 3.0468e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45595 | 0.45595 | 0.45595 | 0.0 | 87.82 Neigh | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.15 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 2.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04721 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4175 -389.64341 -389.64341 6.8199818 0.88815148 6.4529654 13.118829 -389.64341 0 4200 -389.64341 -389.64341 0.1549689 0.15964291 0.10844199 0.19682181 -389.64341 0 4300 -389.64341 -389.64341 0.21372907 0.1765331 0.14817493 0.31647918 -389.64341 0 4400 -389.64341 -389.64341 0.0030683357 -0.007809398 0.011422171 0.0055922338 -389.64341 0 4500 -389.64341 -389.64341 0.038014111 0.046122243 0.037848056 0.030072034 -389.64341 0 4600 -389.64341 -389.64341 -0.00048161366 -0.00041924944 -0.00047395349 -0.00055163803 -389.64341 0 4700 -389.64341 -389.64341 -4.2409728e-08 -1.285388e-07 7.6337652e-08 -7.502804e-08 -389.64341 0 4770 -389.64341 -389.64341 3.0797849e-09 8.7324503e-09 -4.7638132e-10 9.8328564e-10 -389.64341 0 Loop time of 0.573782 on 1 procs for 595 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 = -389.643406947 -389.643408569 -389.643408569 Force two-norm initial, final = 0.0179471 3.07687e-11 Force max component initial, final = 0.0157883 1.05095e-11 Final line search alpha, max atom move = 1 1.05095e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50461 | 0.50461 | 0.50461 | 0.0 | 87.94 Neigh | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.20 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 2.90 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.10 Other | | 0.0507 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4770 -389.64068 -389.64068 8.246928 1.8934488 6.9775982 15.869737 -389.64068 0 4800 -389.64068 -389.64068 0.1284106 2.4421855 -2.4415881 0.38463432 -389.64068 0 4900 -389.64068 -389.64068 -0.10545525 -0.076403248 -0.089663739 -0.15029877 -389.64068 0 5000 -389.64068 -389.64068 0.0010212953 0.0010011279 0.0013221016 0.00074065641 -389.64068 0 5100 -389.64068 -389.64068 -1.3134474e-07 -3.5009761e-05 -2.9712133e-05 6.432786e-05 -389.64068 0 5200 -389.64068 -389.64068 1.2714882e-07 1.1275374e-07 1.1348053e-07 1.552122e-07 -389.64068 0 5300 -389.64068 -389.64068 -1.1136518e-08 -8.6573363e-08 5.1864822e-08 1.2989862e-09 -389.64068 0 5313 -389.64068 -389.64068 2.3422027e-08 3.4546926e-08 1.3599278e-08 2.2119876e-08 -389.64068 0 Loop time of 0.556618 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640681842 -389.640684195 -389.640684195 Force two-norm initial, final = 0.0213747 5.31467e-11 Force max component initial, final = 0.0190992 4.15778e-11 Final line search alpha, max atom move = 1 4.15778e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48834 | 0.48834 | 0.48834 | 0.0 | 87.73 Neigh | 0.0028491 | 0.0028491 | 0.0028491 | 0.0 | 0.51 Comm | 0.015652 | 0.015652 | 0.015652 | 0.0 | 2.81 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.09 Other | | 0.04915 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5313 -389.63753 -389.63753 9.6384632 2.88539 7.4722256 18.557774 -389.63753 0 5400 -389.63753 -389.63753 -0.20486456 -0.012009126 -0.2307451 -0.37183945 -389.63753 0 5500 -389.63753 -389.63753 -0.10846035 -0.0054399807 -0.12156776 -0.1983733 -389.63753 0 5600 -389.63753 -389.63753 -0.049944914 -0.028975698 -0.0092573769 -0.11160167 -389.63753 0 5700 -389.63753 -389.63753 0.00046419721 -0.0063428593 0.0052195624 0.0025158885 -389.63753 0 5800 -389.63753 -389.63753 -4.1262314e-06 -4.9225172e-05 4.1724731e-05 -4.8782533e-06 -389.63753 0 5900 -389.63753 -389.63753 -1.9991968e-07 -1.7160672e-07 -1.9020131e-07 -2.3795101e-07 -389.63753 0 6000 -389.63753 -389.63753 -3.4141049e-08 -6.628927e-08 4.2623965e-09 -4.0396273e-08 -389.63753 0 6035 -389.63753 -389.63753 1.6237169e-08 1.575213e-08 1.7157607e-08 1.5801771e-08 -389.63753 0 Loop time of 0.720143 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.637525616 -389.63752881 -389.63752881 Force two-norm initial, final = 0.0247754 4.01732e-11 Force max component initial, final = 0.0223344 2.06496e-11 Final line search alpha, max atom move = 1 2.06496e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63263 | 0.63263 | 0.63263 | 0.0 | 87.85 Neigh | 0.0030913 | 0.0030913 | 0.0030913 | 0.0 | 0.43 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 2.79 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.06351 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6035 -389.63396 -389.63396 10.990307 3.8600518 7.9361087 21.174761 -389.63396 0 6100 -389.63396 -389.63396 -0.023476552 0.55277062 0.17563423 -0.79883451 -389.63396 0 6170 -389.63396 -389.63396 0.01343302 0.017420578 0.0025370309 0.020341449 -389.63396 0 Loop time of 0.138103 on 1 procs for 135 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.633960045 -389.633964178 -389.633964178 Force two-norm initial, final = 0.0281163 4.38414e-05 Force max component initial, final = 0.0254843 2.44812e-05 Final line search alpha, max atom move = 1 2.44812e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11825 | 0.11825 | 0.11825 | 0.0 | 85.62 Neigh | 0.003824 | 0.003824 | 0.003824 | 0.0 | 2.77 Comm | 0.0040052 | 0.0040052 | 0.0040052 | 0.0 | 2.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.14 Other | | 0.01182 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6170 -389.63001 -389.63001 12.31718 4.8345363 8.3716073 23.745398 -389.63001 0 6200 -389.63001 -389.63001 1.2515387 2.2496157 0.70460863 0.80039168 -389.63001 0 6300 -389.63001 -389.63001 -0.0090674422 0.031604245 -0.1034214 0.044614823 -389.63001 0 6400 -389.63001 -389.63001 -0.00030163019 0.0016356434 -0.0041245665 0.0015840326 -389.63001 0 6500 -389.63001 -389.63001 -5.3732942e-06 3.5185111e-05 -7.0966115e-05 1.9661122e-05 -389.63001 0 6600 -389.63001 -389.63001 8.1443057e-09 5.5507488e-09 8.2626735e-10 1.8055901e-08 -389.63001 0 6700 -389.63001 -389.63001 2.2349937e-09 4.4143534e-09 -3.5038732e-09 5.7945009e-09 -389.63001 0 6713 -389.63001 -389.63001 1.8025364e-09 -5.9773229e-09 3.1589619e-09 8.2259701e-09 -389.63001 0 Loop time of 0.525927 on 1 procs for 543 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.630007515 -389.630012673 -389.630012673 Force two-norm initial, final = 0.031418 1.28745e-11 Force max component initial, final = 0.0285785 9.90021e-12 Final line search alpha, max atom move = 1 9.90021e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.462 | 0.462 | 0.462 | 0.0 | 87.84 Neigh | 0.0031831 | 0.0031831 | 0.0031831 | 0.0 | 0.61 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 2.78 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.09 Other | | 0.0455 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6713 -389.62569 -389.62569 13.575978 5.7538345 8.7710747 26.203024 -389.62569 0 6800 -389.6257 -389.6257 -0.11257374 0.28169719 -0.18084861 -0.4385698 -389.6257 0 6900 -389.6257 -389.6257 -0.00086144529 -0.00083544296 -0.00076070716 -0.00098818575 -389.6257 0 7000 -389.6257 -389.6257 0.00016412724 0.00027738578 0.00010552377 0.00010947215 -389.6257 0 7100 -389.6257 -389.6257 -1.8167224e-07 2.5945136e-06 -4.1627197e-06 1.0231894e-06 -389.6257 0 7188 -389.6257 -389.6257 3.1115341e-09 -1.4124299e-10 5.490878e-09 3.9849674e-09 -389.6257 0 Loop time of 0.517784 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625690919 -389.625697188 -389.625697188 Force two-norm initial, final = 0.0345812 1.23413e-11 Force max component initial, final = 0.0315369 6.60873e-12 Final line search alpha, max atom move = 1 6.60873e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45155 | 0.45155 | 0.45155 | 0.0 | 87.21 Neigh | 0.0040159 | 0.0040159 | 0.0040159 | 0.0 | 0.78 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 2.92 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.0465 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7188 -389.62103 -389.62103 14.806053 6.6668365 9.1420589 28.609264 -389.62103 0 7200 -389.62104 -389.62104 7.5051887 6.9372142 7.4119217 8.16643 -389.62104 0 7300 -389.62104 -389.62104 0.024214638 0.17172276 -0.050207986 -0.048870857 -389.62104 0 7400 -389.62104 -389.62104 0.010327524 0.0098741451 0.0086582985 0.012450128 -389.62104 0 7500 -389.62104 -389.62104 -8.1484103e-06 -6.7826148e-05 7.9932455e-05 -3.6551537e-05 -389.62104 0 7600 -389.62104 -389.62104 -4.3613023e-10 -7.8172496e-08 5.4504487e-08 2.2359618e-08 -389.62104 0 7630 -389.62104 -389.62104 3.1015526e-08 -6.7882866e-08 3.6402239e-09 1.5728922e-07 -389.62104 0 Loop time of 0.467268 on 1 procs for 442 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.621033629 -389.621041072 -389.621041072 Force two-norm initial, final = 0.0376858 2.12372e-10 Force max component initial, final = 0.0344335 1.89308e-10 Final line search alpha, max atom move = 1 1.89308e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40857 | 0.40857 | 0.40857 | 0.0 | 87.44 Neigh | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 0.78 Comm | 0.01311 | 0.01311 | 0.01311 | 0.0 | 2.81 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.09 Other | | 0.04141 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7630 -389.61606 -389.61606 15.990943 7.5545545 9.4804649 30.937808 -389.61606 0 7700 -389.61607 -389.61607 0.37221685 -0.56671985 0.30075243 1.382618 -389.61607 0 7800 -389.61607 -389.61607 0.12826294 0.17907231 0.18122582 0.024490682 -389.61607 0 7900 -389.61607 -389.61607 0.073960817 0.035389399 0.11385294 0.072640111 -389.61607 0 8000 -389.61607 -389.61607 0.0068647618 0.014840998 -0.0019949742 0.0077482614 -389.61607 0 8100 -389.61607 -389.61607 -1.7674371e-05 0.0003271788 -0.00034973937 -3.0462543e-05 -389.61607 0 8200 -389.61607 -389.61607 2.7697739e-06 7.9927217e-08 6.326881e-06 1.9025134e-06 -389.61607 0 8300 -389.61607 -389.61607 1.0555252e-06 8.8220526e-07 1.2815578e-06 1.0028126e-06 -389.61607 0 8326 -389.61607 -389.61607 -1.297173e-09 -1.439485e-08 1.7362373e-09 8.767094e-09 -389.61607 0 Loop time of 0.73828 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.616059366 -389.616068036 -389.616068036 Force two-norm initial, final = 0.0406927 4.81029e-11 Force max component initial, final = 0.0372369 1.73261e-11 Final line search alpha, max atom move = 1 1.73261e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64581 | 0.64581 | 0.64581 | 0.0 | 87.48 Neigh | 0.0045209 | 0.0045209 | 0.0045209 | 0.0 | 0.61 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 2.81 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06641 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8326 -389.61079 -389.61079 17.130692 8.4140473 9.7879292 33.1901 -389.61079 0 8400 -389.6108 -389.6108 0.73861598 0.62843551 0.89801837 0.68939406 -389.6108 0 8500 -389.6108 -389.6108 0.35301271 0.39816359 0.23344466 0.42742987 -389.6108 0 8600 -389.6108 -389.6108 0.016761619 -0.010914765 0.04421835 0.016981273 -389.6108 0 8700 -389.6108 -389.6108 0.00073306948 7.3228185e-05 0.00065361911 0.0014723612 -389.6108 0 8800 -389.6108 -389.6108 2.6896792e-05 3.1677838e-05 2.958691e-05 1.9425628e-05 -389.6108 0 8900 -389.6108 -389.6108 -3.3061575e-08 1.0149191e-06 -3.9241328e-07 -7.2169058e-07 -389.6108 0 9000 -389.6108 -389.6108 -2.1167296e-08 -1.593262e-08 -2.5723364e-08 -2.1845903e-08 -389.6108 0 9057 -389.6108 -389.6108 -2.3498942e-09 -3.7764916e-09 -4.9689006e-09 1.6957096e-09 -389.6108 0 Loop time of 0.771343 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 = -389.610792143 -389.610802087 -389.610802087 Force two-norm initial, final = 0.0436011 8.87085e-12 Force max component initial, final = 0.0399486 5.98089e-12 Final line search alpha, max atom move = 1 5.98089e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67304 | 0.67304 | 0.67304 | 0.0 | 87.26 Neigh | 0.0071118 | 0.0071118 | 0.0071118 | 0.0 | 0.92 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 2.80 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.09 Other | | 0.06876 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 9057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9057 -389.60526 -389.60526 18.221799 9.2434912 10.061947 35.359958 -389.60526 0 9100 -389.60527 -389.60527 1.6823025 1.7273072 1.4507913 1.8688089 -389.60527 0 9200 -389.60527 -389.60527 -0.62316298 -0.73748576 -1.137368 0.005364862 -389.60527 0 9300 -389.60527 -389.60527 -0.50620127 -0.31825651 -0.66876348 -0.53158382 -389.60527 0 9400 -389.60527 -389.60527 -0.21394901 -0.20209192 -0.17421003 -0.26554507 -389.60527 0 9500 -389.60527 -389.60527 -0.0020335177 0.0055182892 -0.015748682 0.00412984 -389.60527 0 9600 -389.60527 -389.60527 8.4515609e-06 6.1083061e-05 7.8387099e-06 -4.3567088e-05 -389.60527 0 9700 -389.60527 -389.60527 -1.2241357e-07 -1.4237269e-07 -1.2038304e-07 -1.0448498e-07 -389.60527 0 9799 -389.60527 -389.60527 -8.1770166e-09 -8.2950997e-09 -6.8557415e-09 -9.3802085e-09 -389.60527 0 Loop time of 0.760667 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 = -389.605256187 -389.605267436 -389.605267436 Force two-norm initial, final = 0.0464012 2.39631e-11 Force max component initial, final = 0.0425612 1.12904e-11 Final line search alpha, max atom move = 1 1.12904e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66678 | 0.66678 | 0.66678 | 0.0 | 87.66 Neigh | 0.0031412 | 0.0031412 | 0.0031412 | 0.0 | 0.41 Comm | 0.021409 | 0.021409 | 0.021409 | 0.0 | 2.81 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.10 Other | | 0.06847 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9799 -389.59948 -389.59948 19.262662 10.039104 10.303301 37.445581 -389.59948 0 9800 -389.59948 -389.59948 -7.4523695 -13.250317 -13.187888 4.0810968 -389.59948 0 9900 -389.59949 -389.59949 0.18090132 0.22580041 0.17744496 0.13945859 -389.59949 0 10000 -389.59949 -389.59949 0.085425893 0.097407734 -0.095549223 0.25441917 -389.59949 0 10100 -389.59949 -389.59949 0.081499115 0.060660193 0.069305105 0.11453205 -389.59949 0 10200 -389.59949 -389.59949 -0.051397043 -0.022240225 -0.080475202 -0.051475703 -389.59949 0 10300 -389.59949 -389.59949 1.1412777e-05 2.7564373e-05 0.00051339694 -0.00050672298 -389.59949 0 10400 -389.59949 -389.59949 4.1458239e-07 -1.2637148e-06 -2.8836866e-06 5.3911486e-06 -389.59949 0 10500 -389.59949 -389.59949 -4.3425009e-09 -4.0489667e-09 -8.760505e-09 -2.1803103e-10 -389.59949 0 10600 -389.59949 -389.59949 1.7475301e-09 3.9672674e-09 8.3800007e-10 4.3732269e-10 -389.59949 0 10648 -389.59949 -389.59949 3.1617833e-10 6.2205203e-10 4.723842e-10 -1.4590123e-10 -389.59949 0 Loop time of 0.896655 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599475845 -389.599488423 -389.599488423 Force two-norm initial, final = 0.0490888 3.54891e-12 Force max component initial, final = 0.0450727 8.84404e-13 Final line search alpha, max atom move = 1 8.84404e-13 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78424 | 0.78424 | 0.78424 | 0.0 | 87.46 Neigh | 0.005343 | 0.005343 | 0.005343 | 0.0 | 0.60 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 2.82 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.10 Other | | 0.08072 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10648 -389.59348 -389.59348 20.252776 10.799241 10.512486 39.446601 -389.59348 0 10700 -389.59349 -389.59349 0.53181941 0.10055782 0.69816268 0.79673772 -389.59349 0 10800 -389.59349 -389.59349 0.0064120083 -0.034987268 -0.022109807 0.0763331 -389.59349 0 10900 -389.59349 -389.59349 0.0097103819 -0.040835051 -0.024980288 0.094946485 -389.59349 0 11000 -389.59349 -389.59349 -0.0011014017 0.011615882 0.0056810366 -0.020601124 -389.59349 0 11100 -389.59349 -389.59349 -1.44759e-06 -2.0995202e-06 -1.7907494e-07 -2.0641748e-06 -389.59349 0 11200 -389.59349 -389.59349 1.781811e-07 2.5101976e-07 1.6151865e-07 1.2200489e-07 -389.59349 0 11271 -389.59349 -389.59349 1.8413363e-08 1.9875402e-08 1.9595527e-08 1.5769161e-08 -389.59349 0 Loop time of 0.684524 on 1 procs for 623 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.593475518 -389.593489435 -389.593489435 Force two-norm initial, final = 0.0516625 3.87902e-11 Force max component initial, final = 0.0474825 2.3925e-11 Final line search alpha, max atom move = 1 2.3925e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59583 | 0.59583 | 0.59583 | 0.0 | 87.04 Neigh | 0.0057919 | 0.0057919 | 0.0057919 | 0.0 | 0.85 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 2.83 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.10 Other | | 0.06272 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11271 -389.58728 -389.58728 21.188214 11.51972 10.687464 41.357459 -389.58728 0 11300 -389.58729 -389.58729 -2.4724619 0.085345554 -5.5834441 -1.9192871 -389.58729 0 11400 -389.58729 -389.58729 -0.09718639 -0.056810213 -0.22769176 -0.0070571973 -389.58729 0 11500 -389.58729 -389.58729 -0.042425323 -0.098992976 -0.061795163 0.033512172 -389.58729 0 11600 -389.58729 -389.58729 -0.094639116 0.11925738 -0.22818979 -0.17498493 -389.58729 0 11700 -389.58729 -389.58729 0.00071559266 0.0006680534 0.00047162984 0.0010070947 -389.58729 0 11800 -389.58729 -389.58729 9.7040566e-06 9.142339e-06 9.4694229e-06 1.0500408e-05 -389.58729 0 11900 -389.58729 -389.58729 -1.3451138e-07 -1.6431985e-07 -1.2392912e-07 -1.1528517e-07 -389.58729 0 11921 -389.58729 -389.58729 4.0396743e-08 4.2542617e-08 4.0922605e-08 3.7725006e-08 -389.58729 0 Loop time of 0.690263 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587279564 -389.587294821 -389.587294821 Force two-norm initial, final = 0.0541134 1.10239e-10 Force max component initial, final = 0.049784 5.12122e-11 Final line search alpha, max atom move = 1 5.12122e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60479 | 0.60479 | 0.60479 | 0.0 | 87.62 Neigh | 0.0040584 | 0.0040584 | 0.0040584 | 0.0 | 0.59 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 2.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.06141 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11921 -389.58091 -389.58091 22.06682 12.198136 10.828206 43.174118 -389.58091 0 12000 -389.58093 -389.58093 -1.0340021 -0.96736145 -1.125315 -1.0093299 -389.58093 0 12100 -389.58093 -389.58093 -0.12918382 -0.10198653 0.025053883 -0.31061882 -389.58093 0 12200 -389.58093 -389.58093 -0.22040317 -0.16293511 -0.31864271 -0.1796317 -389.58093 0 12300 -389.58093 -389.58093 -0.0055108063 -0.0060349487 -0.0028831974 -0.0076142728 -389.58093 0 12400 -389.58093 -389.58093 -0.001772705 -0.0044436467 -9.0102867e-06 -0.00086545816 -389.58093 0 12500 -389.58093 -389.58093 3.3062031e-06 -1.6773941e-05 -6.4862576e-07 2.7341176e-05 -389.58093 0 12592 -389.58093 -389.58093 -7.9525229e-07 -8.5521083e-07 -7.5481168e-07 -7.7573437e-07 -389.58093 0 Loop time of 0.734318 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 = -389.580912232 -389.580928816 -389.580928816 Force two-norm initial, final = 0.0564356 1.75768e-09 Force max component initial, final = 0.0519723 1.02952e-09 Final line search alpha, max atom move = 1 1.02952e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63963 | 0.63963 | 0.63963 | 0.0 | 87.11 Neigh | 0.0062153 | 0.0062153 | 0.0062153 | 0.0 | 0.85 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 2.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06681 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 12592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12592 -389.5744 -389.5744 22.888611 12.831132 10.936172 44.898528 -389.5744 0 12600 -389.57441 -389.57441 12.557006 15.56558 21.017916 1.0875229 -389.57441 0 12700 -389.57441 -389.57441 0.86948313 1.2643698 1.0941414 0.24993814 -389.57441 0 12800 -389.57441 -389.57441 0.56642197 0.75741086 0.28192793 0.65992713 -389.57441 0 12900 -389.57441 -389.57441 0.69367615 0.57727037 0.41190053 1.0918575 -389.57441 0 13000 -389.57442 -389.57442 0.09822106 0.14214663 0.083937552 0.068579002 -389.57442 0 13100 -389.57442 -389.57442 -0.0006527598 -0.00058052126 -0.0031484687 0.0017707105 -389.57442 0 13200 -389.57442 -389.57442 2.9381837e-06 0.00030427631 -2.378517e-06 -0.00029308325 -389.57442 0 13300 -389.57442 -389.57442 -4.1475989e-08 -5.8056788e-07 4.4201377e-07 1.4126147e-08 -389.57442 0 13400 -389.57442 -389.57442 -1.1954212e-07 -1.5115446e-07 -9.5054885e-08 -1.1241701e-07 -389.57442 0 13491 -389.57442 -389.57442 2.1571522e-10 1.105248e-08 -1.9645037e-09 -8.4408308e-09 -389.57442 0 Loop time of 0.972525 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574397566 -389.574415454 -389.574415454 Force two-norm initial, final = 0.0586305 1.8057e-11 Force max component initial, final = 0.0540497 1.33056e-11 Final line search alpha, max atom move = 1 1.33056e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84798 | 0.84798 | 0.84798 | 0.0 | 87.19 Neigh | 0.0082991 | 0.0082991 | 0.0082991 | 0.0 | 0.85 Comm | 0.027469 | 0.027469 | 0.027469 | 0.0 | 2.82 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.10 Other | | 0.08763 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 13491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13491 -389.56776 -389.56776 23.650827 13.416213 11.010166 46.526101 -389.56776 0 13500 -389.56777 -389.56777 17.948614 18.601873 24.278402 10.965566 -389.56777 0 13600 -389.56778 -389.56778 -0.26164998 -0.20702271 -0.32827063 -0.24965661 -389.56778 0 13700 -389.56778 -389.56778 -0.000791192 -0.009044778 0.0010202175 0.0056509845 -389.56778 0 13800 -389.56778 -389.56778 -4.3103312e-05 -0.00026276216 -0.00012568034 0.00025913256 -389.56778 0 13900 -389.56778 -389.56778 -6.6260165e-06 -5.5459704e-06 -6.1323145e-06 -8.1997647e-06 -389.56778 0 14000 -389.56778 -389.56778 1.023144e-07 9.2203634e-08 8.6941144e-08 1.2779843e-07 -389.56778 0 14010 -389.56778 -389.56778 1.2455678e-08 1.4994939e-08 1.1226533e-08 1.1145564e-08 -389.56778 0 Loop time of 0.549329 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.567759331 -389.567778492 -389.567778492 Force two-norm initial, final = 0.0606914 2.86166e-11 Force max component initial, final = 0.0560108 1.80523e-11 Final line search alpha, max atom move = 1 1.80523e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47495 | 0.47495 | 0.47495 | 0.0 | 86.46 Neigh | 0.0090196 | 0.0090196 | 0.0090196 | 0.0 | 1.64 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 2.87 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04891 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 14010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14010 -389.56102 -389.56102 24.348916 13.948586 11.048758 48.049404 -389.56102 0 14100 -389.56104 -389.56104 0.018533047 0.16287734 -0.064946777 -0.042331426 -389.56104 0 14200 -389.56104 -389.56104 0.1639119 0.28088597 0.24074844 -0.029898707 -389.56104 0 14300 -389.56104 -389.56104 0.047068448 0.053743388 0.037864945 0.049597012 -389.56104 0 14350 -389.56104 -389.56104 0.019135735 0.01939942 0.016448005 0.02155978 -389.56104 0 Loop time of 0.378641 on 1 procs for 340 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 = -389.561020933 -389.561041318 -389.561041318 Force two-norm initial, final = 0.0626076 4.98221e-05 Force max component initial, final = 0.0578465 2.59553e-05 Final line search alpha, max atom move = 1 2.59553e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32798 | 0.32798 | 0.32798 | 0.0 | 86.62 Neigh | 0.0055172 | 0.0055172 | 0.0055172 | 0.0 | 1.46 Comm | 0.010805 | 0.010805 | 0.010805 | 0.0 | 2.85 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.10 Other | | 0.03391 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 14350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14350 -389.55421 -389.55421 24.999478 14.443224 11.068201 49.487009 -389.55421 0 14400 -389.55423 -389.55423 -7.6638467 -9.7453432 -6.1902173 -7.0559796 -389.55423 0 14500 -389.55423 -389.55423 0.33179779 0.34189727 0.34403734 0.30945876 -389.55423 0 14600 -389.55423 -389.55423 0.030388925 0.040232625 0.039575194 0.011358955 -389.55423 0 14700 -389.55423 -389.55423 0.0072725466 0.01481364 0.010916484 -0.0039124844 -389.55423 0 14800 -389.55423 -389.55423 1.5034096e-05 0.00051423772 0.00021439169 -0.00068352711 -389.55423 0 14900 -389.55423 -389.55423 7.6360691e-08 7.4124072e-08 8.08857e-08 7.4072302e-08 -389.55423 0 14947 -389.55423 -389.55423 9.9206584e-08 1.0399012e-07 2.2570308e-07 -3.2073445e-08 -389.55423 0 Loop time of 0.654282 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554205237 -389.554226885 -389.554226885 Force two-norm initial, final = 0.0644095 3.02996e-10 Force max component initial, final = 0.0595792 2.71747e-10 Final line search alpha, max atom move = 1 2.71747e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56894 | 0.56894 | 0.56894 | 0.0 | 86.96 Neigh | 0.0061214 | 0.0061214 | 0.0061214 | 0.0 | 0.94 Comm | 0.018638 | 0.018638 | 0.018638 | 0.0 | 2.85 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.10 Other | | 0.05982 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14947 -389.54733 -389.54733 25.54604 14.841305 11.019972 50.776844 -389.54733 0 15000 -389.54736 -389.54736 -0.14017583 -0.30117916 0.0097354852 -0.12908381 -389.54736 0 15100 -389.54736 -389.54736 -0.02079627 -0.030349412 -0.01955067 -0.012488728 -389.54736 0 15200 -389.54736 -389.54736 2.9731503e-05 0.00011161843 -0.00084913806 0.00082671414 -389.54736 0 15300 -389.54736 -389.54736 1.2446211e-08 -1.941655e-06 1.699443e-06 2.7955067e-07 -389.54736 0 15400 -389.54736 -389.54736 6.6547704e-08 1.0628469e-07 2.5256393e-08 6.8102033e-08 -389.54736 0 15458 -389.54736 -389.54736 7.0209741e-09 1.1629284e-08 1.4114146e-08 -4.6805073e-09 -389.54736 0 Loop time of 0.560205 on 1 procs for 511 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 = -389.547334976 -389.547357621 -389.547357621 Force two-norm initial, final = 0.065994 2.31822e-11 Force max component initial, final = 0.0611343 1.69941e-11 Final line search alpha, max atom move = 1 1.69941e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48291 | 0.48291 | 0.48291 | 0.0 | 86.20 Neigh | 0.009639 | 0.009639 | 0.009639 | 0.0 | 1.72 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.10 Other | | 0.05072 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 15458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15458 -389.54043 -389.54043 26.040443 15.193506 10.95266 51.975161 -389.54043 0 15500 -389.54045 -389.54045 1.7413223 0.78171663 1.3352563 3.106994 -389.54045 0 15600 -389.54045 -389.54045 1.3018497 0.027696043 2.2255215 1.6523316 -389.54045 0 15700 -389.54045 -389.54045 0.75528208 0.57305957 0.37015128 1.3226354 -389.54045 0 15800 -389.54045 -389.54045 0.66902965 0.688001 0.26701631 1.0520717 -389.54045 0 15900 -389.54046 -389.54046 0.00094582945 -0.0037022642 -0.0026945914 0.0092343439 -389.54046 0 16000 -389.54046 -389.54046 9.4648018e-05 0.0032460217 -0.001939794 -0.0010222836 -389.54046 0 16100 -389.54046 -389.54046 0.00013481941 7.5269309e-05 0.00043710353 -0.00010791461 -389.54046 0 16117 -389.54046 -389.54046 -1.1285892e-05 0.00015873717 -4.0589972e-06 -0.00018853585 -389.54046 0 Loop time of 0.706488 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540431691 -389.540455351 -389.540455351 Force two-norm initial, final = 0.0674551 3.01775e-07 Force max component initial, final = 0.0625793 2.26997e-07 Final line search alpha, max atom move = 1 2.26997e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61514 | 0.61514 | 0.61514 | 0.0 | 87.07 Neigh | 0.0061946 | 0.0061946 | 0.0061946 | 0.0 | 0.88 Comm | 0.020189 | 0.020189 | 0.020189 | 0.0 | 2.86 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.09 Other | | 0.06417 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 16117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16117 -389.53352 -389.53352 26.462652 15.478961 10.849228 53.059768 -389.53352 0 16200 -389.53354 -389.53354 2.9799058 4.1916786 5.1735655 -0.4255266 -389.53354 0 16300 -389.53354 -389.53354 0.5220902 1.0852155 0.28350275 0.19755235 -389.53354 0 16400 -389.53354 -389.53354 0.24304197 0.40367215 0.19776289 0.12769087 -389.53354 0 16500 -389.53354 -389.53354 0.081808914 -0.055727466 0.15558903 0.14556518 -389.53354 0 16600 -389.53354 -389.53354 0.1098102 0.091878793 0.1092324 0.12831941 -389.53354 0 16700 -389.53354 -389.53354 0.0074693782 0.0033877604 -0.019321405 0.038341779 -389.53354 0 16800 -389.53354 -389.53354 0.0048129908 0.003729606 0.0060189337 0.0046904327 -389.53354 0 16900 -389.53354 -389.53354 -4.1759174e-08 5.0531983e-05 -7.5571984e-05 2.4914723e-05 -389.53354 0 17000 -389.53354 -389.53354 -1.3357872e-08 -3.4761548e-08 1.0750527e-08 -1.6062594e-08 -389.53354 0 17046 -389.53354 -389.53354 -9.6119707e-10 -7.563527e-11 5.9712105e-10 -3.405077e-09 -389.53354 0 Loop time of 1.02323 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533516639 -389.533541223 -389.533541223 Force two-norm initial, final = 0.0687561 7.71547e-12 Force max component initial, final = 0.0638875 4.09986e-12 Final line search alpha, max atom move = 1 4.09986e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88728 | 0.88728 | 0.88728 | 0.0 | 86.71 Neigh | 0.011141 | 0.011141 | 0.011141 | 0.0 | 1.09 Comm | 0.029546 | 0.029546 | 0.029546 | 0.0 | 2.89 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.09 Other | | 0.09407 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 17046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17046 -389.52661 -389.52661 26.807226 15.689998 10.708373 54.023307 -389.52661 0 17100 -389.52663 -389.52663 0.20282667 0.99119613 -0.79013988 0.40742377 -389.52663 0 17200 -389.52664 -389.52664 -0.0043048868 -0.019963921 0.0067856035 0.00026365745 -389.52664 0 17300 -389.52664 -389.52664 -0.0065188601 0.0087518977 -0.0047018513 -0.023606627 -389.52664 0 17400 -389.52664 -389.52664 9.9534401e-06 -6.3821639e-05 0.000485549 -0.00039186704 -389.52664 0 17470 -389.52664 -389.52664 -1.3415062e-07 4.2056256e-06 2.8406285e-06 -7.4487059e-06 -389.52664 0 Loop time of 0.450494 on 1 procs for 424 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 = -389.526610224 -389.526635628 -389.526635628 Force two-norm initial, final = 0.0698858 6.40947e-08 Force max component initial, final = 0.0650502 1.44709e-08 Final line search alpha, max atom move = 1 1.44709e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3903 | 0.3903 | 0.3903 | 0.0 | 86.64 Neigh | 0.0061274 | 0.0061274 | 0.0061274 | 0.0 | 1.36 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 2.88 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.09 Other | | 0.04058 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17470 -389.51973 -389.51973 27.07426 15.825853 10.530359 54.866567 -389.51973 0 17500 -389.51976 -389.51976 -3.0081453 -5.8777772 0.96659172 -4.1132506 -389.51976 0 17600 -389.51976 -389.51976 0.20259837 0.31135751 0.15192748 0.14451011 -389.51976 0 17700 -389.51976 -389.51976 0.00053488311 0.0010373689 -0.00030155727 0.00086883765 -389.51976 0 17800 -389.51976 -389.51976 8.0036041e-05 0.00015795991 -8.8274817e-06 9.0975697e-05 -389.51976 0 17900 -389.51976 -389.51976 9.8586441e-08 -3.7462724e-07 3.9689814e-07 2.7348843e-07 -389.51976 0 18000 -389.51976 -389.51976 4.2806209e-09 3.3486077e-09 4.5968053e-09 4.8964499e-09 -389.51976 0 18002 -389.51976 -389.51976 1.4806287e-08 1.4079515e-09 1.4604802e-08 2.8406108e-08 -389.51976 0 Loop time of 0.59192 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 = -389.519732022 -389.519758132 -389.519758132 Force two-norm initial, final = 0.0708456 3.87185e-11 Force max component initial, final = 0.0660681 3.42048e-11 Final line search alpha, max atom move = 1 3.42048e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51156 | 0.51156 | 0.51156 | 0.0 | 86.42 Neigh | 0.008775 | 0.008775 | 0.008775 | 0.0 | 1.48 Comm | 0.01708 | 0.01708 | 0.01708 | 0.0 | 2.89 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.10 Other | | 0.05379 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 18002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18002 -389.5129 -389.5129 27.258843 15.879037 10.31444 55.583053 -389.5129 0 18100 -389.51293 -389.51293 -0.20461837 0.085749515 -0.21261923 -0.48698541 -389.51293 0 18200 -389.51293 -389.51293 -0.74817584 -0.98426754 -0.57667583 -0.68358414 -389.51293 0 18300 -389.51293 -389.51293 -0.54079346 -0.61315128 -0.57637463 -0.43285447 -389.51293 0 18400 -389.51293 -389.51293 -0.018523172 -0.066633365 -0.078651647 0.089715497 -389.51293 0 18500 -389.51293 -389.51293 0.0030916628 0.003226643 0.002401598 0.0036467475 -389.51293 0 18552 -389.51293 -389.51293 4.333165e-07 -1.7958387e-06 -6.924657e-08 3.1650348e-06 -389.51293 0 Loop time of 0.598071 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 = -389.512900709 -389.512927401 -389.512927401 Force two-norm initial, final = 0.0716255 3.15682e-08 Force max component initial, final = 0.0669335 7.06752e-09 Final line search alpha, max atom move = 1 7.06752e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51835 | 0.51835 | 0.51835 | 0.0 | 86.67 Neigh | 0.0082545 | 0.0082545 | 0.0082545 | 0.0 | 1.38 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 2.85 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.09 Other | | 0.05379 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18552 -389.50613 -389.50613 27.360622 15.848827 10.062417 56.170621 -389.50613 0 18600 -389.50616 -389.50616 -0.30650627 -0.65702457 -0.36160556 0.099111316 -389.50616 0 18700 -389.50616 -389.50616 -0.13044172 0.17087085 -0.97854259 0.41634658 -389.50616 0 18800 -389.50616 -389.50616 -0.10819952 -0.23230176 -0.21992476 0.12762796 -389.50616 0 18900 -389.50616 -389.50616 -0.39297831 -0.40249165 -0.70993495 -0.066508348 -389.50616 0 19000 -389.50616 -389.50616 -0.1942785 -0.23113835 -0.231456 -0.12024114 -389.50616 0 19100 -389.50616 -389.50616 -0.046938359 -0.047942526 -0.045833299 -0.047039252 -389.50616 0 19200 -389.50616 -389.50616 -0.0011312365 0.0037655256 -0.00087260427 -0.006286631 -389.50616 0 19270 -389.50616 -389.50616 2.3664661e-05 -0.0039790003 0.00016975443 0.0038802399 -389.50616 0 Loop time of 0.77985 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 = -389.506134 -389.506161144 -389.506161144 Force two-norm initial, final = 0.0722241 6.97908e-06 Force max component initial, final = 0.0676438 4.79191e-06 Final line search alpha, max atom move = 1 4.79191e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67746 | 0.67746 | 0.67746 | 0.0 | 86.87 Neigh | 0.0093052 | 0.0093052 | 0.0093052 | 0.0 | 1.19 Comm | 0.022138 | 0.022138 | 0.022138 | 0.0 | 2.84 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.10 Other | | 0.07001 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 19270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19270 -389.49945 -389.49945 27.392222 15.74869 9.7916364 56.636339 -389.49945 0 19300 -389.49947 -389.49947 -0.13835111 -0.55331625 0.10916265 0.029100283 -389.49947 0 19400 -389.49948 -389.49948 -0.16916099 -0.21571627 -0.22041748 -0.071349224 -389.49948 0 19500 -389.49948 -389.49948 -0.0028985213 -0.0028651645 -0.0028441535 -0.002986246 -389.49948 0 19600 -389.49948 -389.49948 -0.00043191677 -0.00037085566 -0.00048313412 -0.00044176052 -389.49948 0 19700 -389.49948 -389.49948 -1.3982201e-08 -1.8185622e-08 -1.4730229e-08 -9.0307538e-09 -389.49948 0 19800 -389.49948 -389.49948 -3.4043933e-09 -3.4260562e-09 -3.5600516e-09 -3.2270721e-09 -389.49948 0 19853 -389.49948 -389.49948 -1.1132267e-09 -4.9190475e-09 -1.1537741e-09 2.7331415e-09 -389.49948 0 Loop time of 0.593526 on 1 procs for 583 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 = -389.499448641 -389.499476108 -389.499476108 Force two-norm initial, final = 0.0726579 9.13705e-12 Force max component initial, final = 0.0682074 5.92425e-12 Final line search alpha, max atom move = 1 5.92425e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51657 | 0.51657 | 0.51657 | 0.0 | 87.03 Neigh | 0.0060225 | 0.0060225 | 0.0060225 | 0.0 | 1.01 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 2.93 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.10 Other | | 0.05287 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19853 -389.49286 -389.49286 27.357549 15.594987 9.5094958 56.968165 -389.49286 0 19900 -389.49289 -389.49289 0.1333393 -0.088193001 0.29280932 0.19540158 -389.49289 0 20000 -389.49289 -389.49289 -0.039183906 -0.037484515 -0.043353553 -0.036713649 -389.49289 0 20100 -389.49289 -389.49289 -0.0002374846 -0.00027724417 -0.0002986485 -0.00013656112 -389.49289 0 20200 -389.49289 -389.49289 -1.974741e-06 -1.1218034e-06 -3.4932994e-06 -1.3091203e-06 -389.49289 0 20300 -389.49289 -389.49289 -7.27128e-09 -2.0994956e-08 -2.1662533e-09 1.3473693e-09 -389.49289 0 20400 -389.49289 -389.49289 1.8485566e-08 2.0851209e-08 1.9376068e-08 1.522942e-08 -389.49289 0 20404 -389.49289 -389.49289 5.2159192e-09 7.2500351e-09 4.934397e-09 3.4633256e-09 -389.49289 0 Loop time of 0.572948 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492860462 -389.49288811 -389.49288811 Force two-norm initial, final = 0.0729203 1.27535e-11 Force max component initial, final = 0.0686098 8.73192e-12 Final line search alpha, max atom move = 1 8.73192e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49726 | 0.49726 | 0.49726 | 0.0 | 86.79 Neigh | 0.0087376 | 0.0087376 | 0.0087376 | 0.0 | 1.53 Comm | 0.016153 | 0.016153 | 0.016153 | 0.0 | 2.82 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.05018 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20404 -389.48638 -389.48638 27.256759 15.374682 9.2180088 57.177586 -389.48638 0 20500 -389.48641 -389.48641 0.01679909 0.063237535 -0.21796248 0.20512221 -389.48641 0 20600 -389.48641 -389.48641 -0.0051314437 -0.0044479139 -0.0054169579 -0.0055294592 -389.48641 0 20700 -389.48641 -389.48641 -0.00010526107 -3.8830968e-05 -0.0016889261 0.0014119739 -389.48641 0 20800 -389.48641 -389.48641 7.1290547e-07 -1.1705063e-05 2.6352111e-06 1.1208568e-05 -389.48641 0 20883 -389.48641 -389.48641 8.4160442e-09 1.5598859e-08 7.6610448e-09 1.9882292e-09 -389.48641 0 Loop time of 0.569054 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486384313 -389.48641201 -389.48641201 Force two-norm initial, final = 0.0730205 4.49963e-11 Force max component initial, final = 0.0688648 1.8788e-11 Final line search alpha, max atom move = 1 1.8788e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48799 | 0.48799 | 0.48799 | 0.0 | 85.75 Neigh | 0.012296 | 0.012296 | 0.012296 | 0.0 | 2.16 Comm | 0.016311 | 0.016311 | 0.016311 | 0.0 | 2.87 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.05183 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20883 -389.48003 -389.48003 27.112504 15.113426 8.9296012 57.294484 -389.48003 0 20900 -389.48005 -389.48005 -0.19659351 0.29436329 -0.19432525 -0.68981858 -389.48005 0 21000 -389.48006 -389.48006 0.69818215 -0.013641701 0.92279086 1.1853973 -389.48006 0 21100 -389.48006 -389.48006 0.19611081 0.3812352 0.15977908 0.047318155 -389.48006 0 21200 -389.48006 -389.48006 0.081229669 0.16938699 0.051011705 0.023290309 -389.48006 0 21300 -389.48006 -389.48006 0.016885695 0.013138347 0.018984888 0.01853385 -389.48006 0 21400 -389.48006 -389.48006 -1.9002745e-06 -8.6017653e-07 -8.1893426e-06 3.3486955e-06 -389.48006 0 21425 -389.48006 -389.48006 9.0942301e-07 4.0493231e-07 4.0266896e-07 1.9206678e-06 -389.48006 0 Loop time of 0.58593 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480034148 -389.480061787 -389.480061787 Force two-norm initial, final = 0.0730035 3.95894e-09 Force max component initial, final = 0.0690085 2.3133e-09 Final line search alpha, max atom move = 1 2.3133e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50545 | 0.50545 | 0.50545 | 0.0 | 86.26 Neigh | 0.010495 | 0.010495 | 0.010495 | 0.0 | 1.79 Comm | 0.016774 | 0.016774 | 0.016774 | 0.0 | 2.86 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.05249 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 21425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21425 -389.47382 -389.47382 26.933849 14.820485 8.6497177 57.331344 -389.47382 0 21500 -389.47385 -389.47385 -0.36230014 -1.8157722 1.1833091 -0.45443734 -389.47385 0 21600 -389.47385 -389.47385 0.020703817 0.022405249 0.02565937 0.014046832 -389.47385 0 21700 -389.47385 -389.47385 0.0014594296 0.0019093002 0.00064264667 0.001826342 -389.47385 0 21800 -389.47385 -389.47385 1.164965e-08 5.9429696e-09 5.8992232e-09 2.3106758e-08 -389.47385 0 21900 -389.47385 -389.47385 8.878808e-09 3.8628168e-08 -1.7024306e-08 5.0325625e-09 -389.47385 0 21961 -389.47385 -389.47385 9.1489963e-09 1.2245368e-08 9.3203496e-09 5.8812709e-09 -389.47385 0 Loop time of 0.583304 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 = -389.473823155 -389.473850639 -389.473850639 Force two-norm initial, final = 0.0728875 2.08066e-11 Force max component initial, final = 0.0690557 1.47501e-11 Final line search alpha, max atom move = 1 1.47501e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50162 | 0.50162 | 0.50162 | 0.0 | 86.00 Neigh | 0.012406 | 0.012406 | 0.012406 | 0.0 | 2.13 Comm | 0.016641 | 0.016641 | 0.016641 | 0.0 | 2.85 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.09 Other | | 0.05199 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 21961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21961 -389.46776 -389.46776 26.720823 14.495417 8.3788499 57.288203 -389.46776 0 22000 -389.46779 -389.46779 1.969037 1.8790981 1.8834392 2.1445739 -389.46779 0 22100 -389.46779 -389.46779 0.99517888 0.7441352 0.9666569 1.2747445 -389.46779 0 22200 -389.46779 -389.46779 0.84115092 0.61086585 1.1760403 0.73654657 -389.46779 0 22300 -389.46779 -389.46779 0.58493651 0.59442526 0.46411914 0.69626513 -389.46779 0 22400 -389.46779 -389.46779 0.092546085 -0.050379356 -0.079239549 0.40725716 -389.46779 0 22500 -389.46779 -389.46779 0.040498738 0.020428134 0.057197431 0.043870648 -389.46779 0 22600 -389.46779 -389.46779 0.0018352443 0.0018913998 0.0016786065 0.0019357266 -389.46779 0 22700 -389.46779 -389.46779 -2.8340186e-06 -2.6288752e-06 -3.1748398e-06 -2.6983409e-06 -389.46779 0 22792 -389.46779 -389.46779 8.6712625e-09 9.6990017e-09 1.8070926e-09 1.4507693e-08 -389.46779 0 Loop time of 0.878404 on 1 procs for 831 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467763756 -389.467790989 -389.467790989 Force two-norm initial, final = 0.0726725 2.18634e-11 Force max component initial, final = 0.0690066 1.74748e-11 Final line search alpha, max atom move = 1 1.74748e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76815 | 0.76815 | 0.76815 | 0.0 | 87.45 Neigh | 0.0052803 | 0.0052803 | 0.0052803 | 0.0 | 0.60 Comm | 0.024646 | 0.024646 | 0.024646 | 0.0 | 2.81 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.16 Other | | 0.07875 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 22792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22792 -389.46187 -389.46187 26.473646 14.137737 8.11772 57.16548 -389.46187 0 22800 -389.46188 -389.46188 -3.9656639 -3.8940683 -4.1069611 -3.8959624 -389.46188 0 22900 -389.46189 -389.46189 0.14006068 0.47428623 0.13823652 -0.1923407 -389.46189 0 23000 -389.46189 -389.46189 0.0066214474 0.025542983 0.034146232 -0.039824873 -389.46189 0 23100 -389.46189 -389.46189 -0.0034315934 0.0029023036 -0.0035720275 -0.0096250563 -389.46189 0 23200 -389.46189 -389.46189 -1.0258469e-07 -1.0848462e-05 -1.3831836e-06 1.1923891e-05 -389.46189 0 23300 -389.46189 -389.46189 1.2894586e-07 1.1189301e-07 1.5352556e-07 1.2141901e-07 -389.46189 0 23373 -389.46189 -389.46189 -5.452157e-09 -3.7741968e-09 2.537786e-09 -1.512006e-08 -389.46189 0 Loop time of 0.608239 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461867585 -389.461894473 -389.461894473 Force two-norm initial, final = 0.072359 1.93151e-11 Force max component initial, final = 0.0688616 1.82132e-11 Final line search alpha, max atom move = 1 1.82132e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53006 | 0.53006 | 0.53006 | 0.0 | 87.15 Neigh | 0.0054231 | 0.0054231 | 0.0054231 | 0.0 | 0.89 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 2.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.05485 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 23373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23373 -389.45615 -389.45615 26.194705 13.749914 7.8670356 56.967165 -389.45615 0 23400 -389.45617 -389.45617 14.020276 14.555082 19.541785 7.9639617 -389.45617 0 23500 -389.45617 -389.45617 -0.0029740891 0.0024417914 0.0022764226 -0.013640481 -389.45617 0 23600 -389.45617 -389.45617 0.00024389311 -0.016300014 0.0031578927 0.013873801 -389.45617 0 23614 -389.45617 -389.45617 0.023908965 0.082079993 0.014029188 -0.024382285 -389.45617 0 Loop time of 0.268506 on 1 procs for 241 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456145474 -389.456171926 -389.456171926 Force two-norm initial, final = 0.0719528 0.000107141 Force max component initial, final = 0.0686256 9.88814e-05 Final line search alpha, max atom move = 1 9.88814e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22816 | 0.22816 | 0.22816 | 0.0 | 84.97 Neigh | 0.0083477 | 0.0083477 | 0.0083477 | 0.0 | 3.11 Comm | 0.0079823 | 0.0079823 | 0.0079823 | 0.0 | 2.97 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.10 Other | | 0.02367 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 23614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23614 -389.45061 -389.45061 25.906736 13.412671 7.640835 56.666702 -389.45061 0 23700 -389.45063 -389.45063 -1.2423772 -0.16788869 -2.5345723 -1.0246706 -389.45063 0 23800 -389.45063 -389.45063 -0.61490043 -0.95426964 -0.64195568 -0.24847597 -389.45063 0 23900 -389.45063 -389.45063 -0.82824794 -0.83405554 -0.72426306 -0.92642524 -389.45063 0 24000 -389.45063 -389.45063 -0.16302628 -0.88754801 1.064152 -0.66568286 -389.45063 0 24100 -389.45063 -389.45063 0.0052534377 0.0051634656 0.0057994977 0.0047973497 -389.45063 0 24200 -389.45063 -389.45063 7.3533051e-05 3.4407495e-05 1.204278e-05 0.00017414888 -389.45063 0 24300 -389.45063 -389.45063 4.4596487e-07 6.4378298e-07 2.1050514e-07 4.8360649e-07 -389.45063 0 24391 -389.45063 -389.45063 4.4322165e-09 1.1080464e-09 4.3167111e-09 7.8718921e-09 -389.45063 0 Loop time of 0.838936 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450607411 -389.450633393 -389.450633393 Force two-norm initial, final = 0.0714478 3.12246e-11 Force max component initial, final = 0.0682664 9.48302e-12 Final line search alpha, max atom move = 1 9.48302e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73398 | 0.73398 | 0.73398 | 0.0 | 87.49 Neigh | 0.0047064 | 0.0047064 | 0.0047064 | 0.0 | 0.56 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.80 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.09 Other | | 0.07578 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24391 -389.44526 -389.44526 25.53789 12.880909 7.3963549 56.336405 -389.44526 0 24400 -389.44528 -389.44528 -0.47821114 7.6007813 10.083412 -19.118827 -389.44528 0 24500 -389.44529 -389.44529 -0.018553095 -0.030947442 -0.044819946 0.020108104 -389.44529 0 24600 -389.44529 -389.44529 0.068167966 0.062017466 0.044435518 0.098050913 -389.44529 0 24700 -389.44529 -389.44529 0.00048073294 0.0007415304 0.0019851591 -0.0012844907 -389.44529 0 24800 -389.44529 -389.44529 -6.8362892e-08 7.597767e-08 -4.2343266e-08 -2.3872308e-07 -389.44529 0 24900 -389.44529 -389.44529 4.5103073e-08 6.2455361e-08 6.0326905e-08 1.2526952e-08 -389.44529 0 24979 -389.44529 -389.44529 -5.4063961e-09 -7.0700091e-09 -3.9862936e-09 -5.1628857e-09 -389.44529 0 Loop time of 0.641147 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44526278 -389.445288111 -389.445288111 Force two-norm initial, final = 0.0708531 1.17093e-11 Force max component initial, final = 0.0678713 8.51791e-12 Final line search alpha, max atom move = 1 8.51791e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56034 | 0.56034 | 0.56034 | 0.0 | 87.40 Neigh | 0.004066 | 0.004066 | 0.004066 | 0.0 | 0.63 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 2.78 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.10 Other | | 0.05807 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 24979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24979 -389.44012 -389.44012 25.161617 12.401998 7.1760288 55.906824 -389.44012 0 25000 -389.44014 -389.44014 1.8024936 3.7390659 -0.95319842 2.6216134 -389.44014 0 25100 -389.44014 -389.44014 0.80595598 -0.055871183 0.3672578 2.1064813 -389.44014 0 25200 -389.44014 -389.44014 0.78801305 -0.10883341 1.3503231 1.1225494 -389.44014 0 25300 -389.44014 -389.44014 0.58790082 -0.058392577 0.77930582 1.0427892 -389.44014 0 25400 -389.44014 -389.44014 0.20483613 -0.14978107 0.46707071 0.29721874 -389.44014 0 25500 -389.44014 -389.44014 0.098114466 0.10496105 0.052959011 0.13642334 -389.44014 0 25600 -389.44014 -389.44014 0.20196596 0.068720258 0.31195971 0.22521792 -389.44014 0 25700 -389.44014 -389.44014 -0.11814522 -0.11883949 -0.098250147 -0.13734602 -389.44014 0 25800 -389.44014 -389.44014 -0.0051072152 -0.005375147 -0.0053314045 -0.0046150943 -389.44014 0 25900 -389.44014 -389.44014 -0.00021286865 -0.00020513399 -0.00047275697 3.9285011e-05 -389.44014 0 26000 -389.44014 -389.44014 6.9701794e-06 1.8307024e-05 -8.9746614e-05 9.2350128e-05 -389.44014 0 26100 -389.44014 -389.44014 -3.6828623e-07 -3.3390602e-08 -8.1877645e-07 -2.5269164e-07 -389.44014 0 26200 -389.44014 -389.44014 4.3074339e-09 1.1025033e-09 5.0126308e-09 6.8071675e-09 -389.44014 0 26226 -389.44014 -389.44014 4.3903933e-09 3.5130296e-09 3.9914222e-09 5.6667279e-09 -389.44014 0 Loop time of 1.35492 on 1 procs for 1247 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440119873 -389.440144526 -389.440144526 Force two-norm initial, final = 0.0701641 1.38039e-11 Force max component initial, final = 0.0673564 6.82708e-12 Final line search alpha, max atom move = 1 6.82708e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 87.64 Neigh | 0.0049865 | 0.0049865 | 0.0049865 | 0.0 | 0.37 Comm | 0.03798 | 0.03798 | 0.03798 | 0.0 | 2.80 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.10 Other | | 0.123 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26226 -389.43519 -389.43519 24.754503 11.894473 6.9657532 55.403281 -389.43519 0 26300 -389.43521 -389.43521 0.48525805 0.89381033 -0.11770379 0.67966759 -389.43521 0 26400 -389.43521 -389.43521 -0.0037221115 0.027398835 -0.028782426 -0.0097827431 -389.43521 0 26500 -389.43521 -389.43521 -0.0013304098 -0.0019166431 -0.00090257928 -0.0011720071 -389.43521 0 26600 -389.43521 -389.43521 3.3946265e-06 3.4346692e-06 3.384284e-06 3.3649261e-06 -389.43521 0 26700 -389.43521 -389.43521 -2.9042104e-10 3.026041e-10 -9.2581614e-10 -2.4805107e-10 -389.43521 0 26749 -389.43521 -389.43521 4.9492556e-09 2.7822272e-09 5.4924571e-09 6.5730823e-09 -389.43521 0 Loop time of 0.59563 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435186384 -389.435210289 -389.435210289 Force two-norm initial, final = 0.0693856 1.13708e-11 Force max component initial, final = 0.0667524 7.91934e-12 Final line search alpha, max atom move = 1 7.91934e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51722 | 0.51722 | 0.51722 | 0.0 | 86.84 Neigh | 0.0066574 | 0.0066574 | 0.0066574 | 0.0 | 1.12 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 2.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05415 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26749 -389.43047 -389.43047 24.317371 11.359188 6.7654402 54.827485 -389.43047 0 26800 -389.43049 -389.43049 -0.14376868 -0.36114926 -0.37695127 0.30679448 -389.43049 0 26900 -389.43049 -389.43049 -0.19469469 -0.15749146 -0.36497499 -0.061617609 -389.43049 0 27000 -389.43049 -389.43049 -0.21340278 -0.58367846 0.10099148 -0.15752138 -389.43049 0 27100 -389.43049 -389.43049 -0.41309414 -0.41835814 -0.40847183 -0.41245243 -389.43049 0 27200 -389.43049 -389.43049 -0.012603128 0.0080811602 -0.13951072 0.09362018 -389.43049 0 27300 -389.43049 -389.43049 -0.0022936132 0.069128907 -0.040506052 -0.035503695 -389.43049 0 27400 -389.43049 -389.43049 0.015110699 0.015686163 0.020775125 0.0088708076 -389.43049 0 27500 -389.43049 -389.43049 -1.2685013e-05 0.00028153588 9.5587369e-05 -0.00041517829 -389.43049 0 27600 -389.43049 -389.43049 -1.0108997e-08 2.8214218e-08 -2.0434683e-08 -3.8106526e-08 -389.43049 0 27671 -389.43049 -389.43049 -7.1718524e-09 -2.2384822e-08 8.3753922e-09 -7.506128e-09 -389.43049 0 Loop time of 0.978806 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430469174 -389.430492266 -389.430492266 Force two-norm initial, final = 0.0685204 3.12495e-11 Force max component initial, final = 0.0660613 2.69723e-11 Final line search alpha, max atom move = 1 2.69723e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85477 | 0.85477 | 0.85477 | 0.0 | 87.33 Neigh | 0.0089116 | 0.0089116 | 0.0089116 | 0.0 | 0.91 Comm | 0.027209 | 0.027209 | 0.027209 | 0.0 | 2.78 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.10 Other | | 0.08679 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27671 -389.42597 -389.42597 23.850841 10.796625 6.5747347 54.181163 -389.42597 0 27700 -389.42599 -389.42599 9.6572484 11.275049 12.317607 5.379089 -389.42599 0 27800 -389.426 -389.426 -0.099885057 -0.054586746 0.099803655 -0.34487208 -389.426 0 27900 -389.426 -389.426 -0.038395273 0.0097678336 -0.05584551 -0.069108143 -389.426 0 28000 -389.426 -389.426 -0.049177371 -0.088138984 -0.041961864 -0.017431265 -389.426 0 28100 -389.426 -389.426 -0.00031934805 -0.00013906139 0.00011122227 -0.00093020501 -389.426 0 28200 -389.426 -389.426 -3.6691629e-07 -4.855767e-06 2.0177201e-06 1.737298e-06 -389.426 0 28300 -389.426 -389.426 -1.312783e-09 6.1993951e-09 -4.5685506e-09 -5.5691935e-09 -389.426 0 28386 -389.426 -389.426 1.2766279e-09 5.0311693e-09 2.0535245e-09 -3.2548102e-09 -389.426 0 Loop time of 0.76372 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425974328 -389.42599655 -389.42599655 Force two-norm initial, final = 0.067571 1.02289e-11 Force max component initial, final = 0.0652851 6.06249e-12 Final line search alpha, max atom move = 1 6.06249e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66714 | 0.66714 | 0.66714 | 0.0 | 87.35 Neigh | 0.005795 | 0.005795 | 0.005795 | 0.0 | 0.76 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 2.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.10 Other | | 0.06836 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28386 -389.42171 -389.42171 23.355702 10.208272 6.3926974 53.466136 -389.42171 0 28400 -389.42172 -389.42172 4.6045921 12.349525 -12.225715 13.689966 -389.42172 0 28500 -389.42173 -389.42173 0.71296905 1.047241 -1.0189133 2.1105794 -389.42173 0 28600 -389.42173 -389.42173 0.55360124 0.18989137 0.45346716 1.0174452 -389.42173 0 28700 -389.42173 -389.42173 0.56104898 0.074385385 0.83424383 0.77451773 -389.42173 0 28800 -389.42173 -389.42173 -0.0042984355 -0.014312493 0.0093907755 -0.0079735894 -389.42173 0 28900 -389.42173 -389.42173 -0.0013014272 0.0026412596 -0.0050898928 -0.0014556486 -389.42173 0 29000 -389.42173 -389.42173 -7.435301e-05 -6.3324862e-05 -0.00014159377 -1.8140401e-05 -389.42173 0 29100 -389.42173 -389.42173 3.0639364e-05 2.0229813e-05 4.4192709e-05 2.7495569e-05 -389.42173 0 29200 -389.42173 -389.42173 2.4107238e-09 1.5887286e-10 1.4039289e-08 -6.9659906e-09 -389.42173 0 29227 -389.42173 -389.42173 -2.0812441e-09 -2.5248493e-09 -1.8017805e-09 -1.9171024e-09 -389.42173 0 Loop time of 0.918395 on 1 procs for 841 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421707172 -389.421728476 -389.421728476 Force two-norm initial, final = 0.0665404 5.42363e-12 Force max component initial, final = 0.064426 3.04252e-12 Final line search alpha, max atom move = 1 3.04252e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7961 | 0.7961 | 0.7961 | 0.0 | 86.68 Neigh | 0.012079 | 0.012079 | 0.012079 | 0.0 | 1.32 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.85 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.10 Other | | 0.08291 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29227 -389.41767 -389.41767 22.833534 9.5958127 6.2198683 52.684922 -389.41767 0 29300 -389.41769 -389.41769 -0.37509074 -0.29946896 -0.20609937 -0.6197039 -389.41769 0 29400 -389.41769 -389.41769 -0.069337571 0.04206874 -0.20003009 -0.050051358 -389.41769 0 29500 -389.41769 -389.41769 -0.09711318 -0.11049219 -0.1427884 -0.038058952 -389.41769 0 29573 -389.41769 -389.41769 0.045660026 0.028908179 0.011256301 0.096815598 -389.41769 0 Loop time of 0.374454 on 1 procs for 346 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 = -389.417672291 -389.417692635 -389.417692635 Force two-norm initial, final = 0.0654327 0.000135866 Force max component initial, final = 0.0634871 0.000116663 Final line search alpha, max atom move = 1 0.000116663 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32026 | 0.32026 | 0.32026 | 0.0 | 85.53 Neigh | 0.010514 | 0.010514 | 0.010514 | 0.0 | 2.81 Comm | 0.010733 | 0.010733 | 0.010733 | 0.0 | 2.87 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.09 Other | | 0.03253 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29573 -389.41387 -389.41387 22.331939 8.9896112 6.0703417 51.935863 -389.41387 0 29600 -389.41389 -389.41389 4.3106771 7.810383 3.9935823 1.1280659 -389.41389 0 29700 -389.41389 -389.41389 1.0965264 1.4516575 1.3217818 0.51613996 -389.41389 0 29800 -389.41389 -389.41389 0.6001156 -0.11064718 1.2643574 0.64663662 -389.41389 0 29900 -389.41389 -389.41389 0.52013736 0.76557107 0.74168174 0.053159253 -389.41389 0 30000 -389.41389 -389.41389 -3.5818442e-05 -0.0077145477 0.0036412178 0.0039658746 -389.41389 0 30100 -389.41389 -389.41389 -0.0012614383 -0.0010553449 -0.0010589594 -0.0016700106 -389.41389 0 30200 -389.41389 -389.41389 1.6088352e-06 1.7494382e-06 1.7593979e-06 1.3176694e-06 -389.41389 0 30300 -389.41389 -389.41389 -1.5219607e-08 -5.2754678e-08 -1.0875306e-07 1.1584892e-07 -389.41389 0 30315 -389.41389 -389.41389 -1.2936115e-08 -2.8088966e-08 -1.818515e-08 7.4657711e-09 -389.41389 0 Loop time of 0.80202 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413873554 -389.413892897 -389.413892897 Force two-norm initial, final = 0.064371 4.26246e-11 Force max component initial, final = 0.0625868 3.38506e-11 Final line search alpha, max atom move = 1 3.38506e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70108 | 0.70108 | 0.70108 | 0.0 | 87.41 Neigh | 0.0056329 | 0.0056329 | 0.0056329 | 0.0 | 0.70 Comm | 0.022511 | 0.022511 | 0.022511 | 0.0 | 2.81 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.10 Other | | 0.07183 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30315 -389.41031 -389.41031 21.715578 8.3041797 5.9105693 50.931985 -389.41031 0 30400 -389.41033 -389.41033 -1.3522666 -0.5733279 -1.5010406 -1.9824313 -389.41033 0 30500 -389.41033 -389.41033 -0.12945894 -0.11418306 -0.32978006 0.055586282 -389.41033 0 30600 -389.41033 -389.41033 -0.0048365521 -0.0058757595 -0.0013493806 -0.0072845161 -389.41033 0 30700 -389.41033 -389.41033 0.00096773949 0.00038595917 0.00029355202 0.0022237073 -389.41033 0 30800 -389.41033 -389.41033 4.0180907e-06 3.9692932e-06 4.0072556e-06 4.0777232e-06 -389.41033 0 30900 -389.41033 -389.41033 -3.4816839e-09 1.1006768e-08 -9.6220871e-09 -1.1829733e-08 -389.41033 0 30979 -389.41033 -389.41033 -3.9527645e-09 -9.8353453e-10 -6.9701914e-09 -3.9045675e-09 -389.41033 0 Loop time of 0.750509 on 1 procs for 664 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410314068 -389.410332411 -389.410332411 Force two-norm initial, final = 0.063001 1.05508e-11 Force max component initial, final = 0.0613793 8.40045e-12 Final line search alpha, max atom move = 1 8.40045e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65097 | 0.65097 | 0.65097 | 0.0 | 86.74 Neigh | 0.00881 | 0.00881 | 0.00881 | 0.0 | 1.17 Comm | 0.021351 | 0.021351 | 0.021351 | 0.0 | 2.84 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.10 Other | | 0.06848 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30979 -389.407 -389.407 21.122546 7.6282777 5.7730655 49.966295 -389.407 0 31000 -389.40701 -389.40701 8.440246 11.28508 11.354642 2.6810165 -389.40701 0 31100 -389.40701 -389.40701 0.17260791 0.42690712 -0.078443002 0.1693596 -389.40701 0 31200 -389.40701 -389.40701 0.22707033 0.15472445 0.36131419 0.16517236 -389.40701 0 31300 -389.40701 -389.40701 0.17148614 0.039837298 0.11410686 0.36051426 -389.40701 0 31400 -389.40701 -389.40701 -8.3757342e-05 -0.012936436 0.01005243 0.0026327336 -389.40701 0 31500 -389.40701 -389.40701 -0.0026358392 -0.0022770483 -0.0031360445 -0.0024944249 -389.40701 0 31600 -389.40701 -389.40701 -2.5865488e-07 1.1231335e-05 1.905146e-05 -3.105876e-05 -389.40701 0 31700 -389.40701 -389.40701 -5.5226594e-07 -5.1494346e-07 -4.0053864e-07 -7.4131571e-07 -389.40701 0 31800 -389.40701 -389.40701 3.4161579e-09 1.6035432e-09 3.6279061e-09 5.0170244e-09 -389.40701 0 31809 -389.40701 -389.40701 -6.6231121e-09 7.8850908e-09 -1.1724729e-08 -1.6029698e-08 -389.40701 0 Loop time of 0.883395 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406996324 -389.40701364 -389.40701364 Force two-norm initial, final = 0.0616863 2.65917e-11 Force max component initial, final = 0.0602177 1.93179e-11 Final line search alpha, max atom move = 1 1.93179e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77423 | 0.77423 | 0.77423 | 0.0 | 87.64 Neigh | 0.0045619 | 0.0045619 | 0.0045619 | 0.0 | 0.52 Comm | 0.024487 | 0.024487 | 0.024487 | 0.0 | 2.77 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.10 Other | | 0.07907 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31809 -389.40392 -389.40392 20.507444 6.9336519 5.6449835 48.943698 -389.40392 0 31900 -389.40394 -389.40394 -0.62239554 -0.94203971 -0.93806419 0.012917293 -389.40394 0 32000 -389.40394 -389.40394 -0.25072968 -0.33738329 -0.20934967 -0.2054561 -389.40394 0 32100 -389.40394 -389.40394 -0.23730586 -0.14718952 -0.21684585 -0.3478822 -389.40394 0 32200 -389.40394 -389.40394 -0.080644136 -0.072766318 -0.10392869 -0.065237396 -389.40394 0 32300 -389.40394 -389.40394 -6.9130432e-05 -0.00022086834 -3.8274302e-05 5.1751348e-05 -389.40394 0 32400 -389.40394 -389.40394 -5.5454989e-07 1.3143563e-06 2.263671e-06 -5.241677e-06 -389.40394 0 32500 -389.40394 -389.40394 1.2070346e-08 5.8946086e-09 1.7149449e-08 1.3166979e-08 -389.40394 0 32513 -389.40394 -389.40394 2.2494835e-08 7.0428008e-08 -5.7103541e-09 2.7668521e-09 -389.40394 0 Loop time of 0.768631 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 = -389.403922093 -389.403938377 -389.403938377 Force two-norm initial, final = 0.0603101 8.5537e-11 Force max component initial, final = 0.0589873 8.48834e-11 Final line search alpha, max atom move = 1 8.48834e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67316 | 0.67316 | 0.67316 | 0.0 | 87.58 Neigh | 0.0038481 | 0.0038481 | 0.0038481 | 0.0 | 0.50 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 2.79 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.09 Other | | 0.06925 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32513 -389.40109 -389.40109 19.872298 6.2228653 5.5253426 47.868687 -389.40109 0 32600 -389.40111 -389.40111 4.4916067 2.551829 4.8085843 6.1144067 -389.40111 0 32700 -389.40111 -389.40111 0.054404074 0.090319125 0.026367341 0.046525756 -389.40111 0 32800 -389.40111 -389.40111 0.068365925 0.10940767 0.086108624 0.0095814787 -389.40111 0 32900 -389.40111 -389.40111 -0.065869054 -0.057644841 -0.071375097 -0.068587223 -389.40111 0 33000 -389.40111 -389.40111 -5.5912669e-06 -0.00019519525 3.4888026e-05 0.00014353342 -389.40111 0 33070 -389.40111 -389.40111 -2.6938293e-06 1.4504994e-05 -1.9020494e-05 -3.5659882e-06 -389.40111 0 Loop time of 0.626682 on 1 procs for 557 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401092511 -389.401107765 -389.401107765 Force two-norm initial, final = 0.058879 2.94025e-08 Force max component initial, final = 0.0576936 2.29257e-08 Final line search alpha, max atom move = 1 2.29257e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5497 | 0.5497 | 0.5497 | 0.0 | 87.72 Neigh | 0.0034695 | 0.0034695 | 0.0034695 | 0.0 | 0.55 Comm | 0.017068 | 0.017068 | 0.017068 | 0.0 | 2.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05572 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33070 -389.39851 -389.39851 19.217253 5.4964063 5.4124957 46.742858 -389.39851 0 33100 -389.39852 -389.39852 0.23324708 2.4988628 -0.48042441 -1.3186972 -389.39852 0 33200 -389.39852 -389.39852 0.059993441 0.051991466 0.0568021 0.071186756 -389.39852 0 33300 -389.39852 -389.39852 0.0025602451 0.0026308869 0.0017187789 0.0033310696 -389.39852 0 33400 -389.39852 -389.39852 -9.1166481e-05 -0.00014406705 0.00015802041 -0.0002874528 -389.39852 0 33500 -389.39852 -389.39852 -1.9867879e-07 -1.7852791e-07 -1.748954e-07 -2.4261307e-07 -389.39852 0 33600 -389.39852 -389.39852 7.6690679e-09 -2.1405611e-08 1.144735e-08 3.2965465e-08 -389.39852 0 33673 -389.39852 -389.39852 -7.8253446e-09 -4.8555703e-09 -1.5471212e-08 -3.1492515e-09 -389.39852 0 Loop time of 0.672683 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 = -389.398508088 -389.398522326 -389.398522326 Force two-norm initial, final = 0.057396 2.00992e-11 Force max component initial, final = 0.0563386 1.86483e-11 Final line search alpha, max atom move = 1 1.86483e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58767 | 0.58767 | 0.58767 | 0.0 | 87.36 Neigh | 0.0054517 | 0.0054517 | 0.0054517 | 0.0 | 0.81 Comm | 0.01871 | 0.01871 | 0.01871 | 0.0 | 2.78 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.06011 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33673 -389.39617 -389.39617 18.543838 4.7563864 5.3052125 45.569915 -389.39617 0 33700 -389.39618 -389.39618 -0.83720191 -6.2301576 -0.21736476 3.9359167 -389.39618 0 33800 -389.39618 -389.39618 1.9366869 2.0474534 1.5064982 2.256109 -389.39618 0 33900 -389.39618 -389.39618 -0.2051121 0.035344157 -1.0222843 0.37160388 -389.39618 0 34000 -389.39618 -389.39618 -0.039640965 -0.15651662 -0.30440495 0.34199868 -389.39618 0 34100 -389.39618 -389.39618 0.02793841 0.035593817 0.023697933 0.02452348 -389.39618 0 34200 -389.39618 -389.39618 1.0132931e-06 3.2612504e-05 -1.687157e-05 -1.2701055e-05 -389.39618 0 34300 -389.39618 -389.39618 1.1297943e-07 1.5495234e-07 7.8321689e-07 -5.9923093e-07 -389.39618 0 Loop time of 0.720697 on 1 procs for 627 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 = -389.396168739 -389.396181979 -389.396181979 Force two-norm initial, final = 0.0558671 1.36807e-09 Force max component initial, final = 0.0549266 9.4408e-10 Final line search alpha, max atom move = 1 9.4408e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63029 | 0.63029 | 0.63029 | 0.0 | 87.46 Neigh | 0.0044909 | 0.0044909 | 0.0044909 | 0.0 | 0.62 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 2.74 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.06541 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 34300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34300 -389.39407 -389.39407 17.852153 4.0045113 5.2013707 44.350576 -389.39407 0 34400 -389.39409 -389.39409 0.50406356 0.59469513 0.4468046 0.47069097 -389.39409 0 34500 -389.39409 -389.39409 0.020608951 0.016093404 0.022984825 0.022748623 -389.39409 0 34600 -389.39409 -389.39409 -0.00015401458 -0.00012994131 -0.00016117435 -0.00017092809 -389.39409 0 34700 -389.39409 -389.39409 8.9799043e-07 9.8052381e-07 8.4826165e-07 8.6518584e-07 -389.39409 0 34761 -389.39409 -389.39409 7.5485746e-09 4.3178357e-09 1.5841448e-08 2.48644e-09 -389.39409 0 Loop time of 0.516493 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394073789 -389.394086056 -389.394086056 Force two-norm initial, final = 0.0542943 2.32172e-11 Force max component initial, final = 0.0534586 1.90956e-11 Final line search alpha, max atom move = 1 1.90956e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44893 | 0.44893 | 0.44893 | 0.0 | 86.92 Neigh | 0.00723 | 0.00723 | 0.00723 | 0.0 | 1.40 Comm | 0.014357 | 0.014357 | 0.014357 | 0.0 | 2.78 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.09 Other | | 0.04545 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 34761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34761 -389.39222 -389.39222 17.145755 3.2433213 5.1008382 43.093104 -389.39222 0 34800 -389.39223 -389.39223 0.17106546 1.170617 -0.48506557 -0.17235501 -389.39223 0 34900 -389.39223 -389.39223 0.58922573 0.62911427 0.88360311 0.25495981 -389.39223 0 35000 -389.39223 -389.39223 0.21721575 0.60888126 0.23093793 -0.18817194 -389.39223 0 35100 -389.39223 -389.39223 0.21164034 -0.13024068 0.57704796 0.18811374 -389.39223 0 35200 -389.39223 -389.39223 -0.00077872165 0.0038517796 -0.015175877 0.0089879323 -389.39223 0 35300 -389.39223 -389.39223 -3.7301007e-06 -5.4255168e-06 -8.0012305e-06 2.2364452e-06 -389.39223 0 35400 -389.39223 -389.39223 -5.1285075e-08 -3.7742601e-07 4.5937325e-08 1.7763346e-07 -389.39223 0 35500 -389.39223 -389.39223 -5.4971318e-08 -2.0313477e-07 7.3574429e-08 -3.5353614e-08 -389.39223 0 35600 -389.39223 -389.39223 6.5331536e-10 -2.7706489e-10 1.5175085e-09 7.1950245e-10 -389.39223 0 35604 -389.39223 -389.39223 5.6017669e-09 9.4884207e-09 4.4626805e-10 6.8706118e-09 -389.39223 0 Loop time of 0.903529 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 = -389.392222004 -389.392233335 -389.392233335 Force two-norm initial, final = 0.0526895 1.56528e-11 Force max component initial, final = 0.0519444 1.14377e-11 Final line search alpha, max atom move = 1 1.14377e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79529 | 0.79529 | 0.79529 | 0.0 | 88.02 Neigh | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.27 Comm | 0.024869 | 0.024869 | 0.024869 | 0.0 | 2.75 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.09 Other | | 0.07988 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35604 -389.39061 -389.39061 16.422712 2.4735302 5.0001786 41.794427 -389.39061 0 35700 -389.39062 -389.39062 0.37054582 0.16525228 0.13950023 0.80688496 -389.39062 0 35800 -389.39062 -389.39062 0.2703594 0.57656515 0.12139423 0.11311881 -389.39062 0 35900 -389.39062 -389.39062 0.19452593 0.19776327 0.36326189 0.022552637 -389.39062 0 36000 -389.39062 -389.39062 0.037639294 0.0013355502 0.064186602 0.047395731 -389.39062 0 36100 -389.39062 -389.39062 7.7681497e-05 0.00075298292 -0.00012219237 -0.00039774606 -389.39062 0 36134 -389.39062 -389.39062 5.7093617e-05 0.00010238601 7.5361805e-05 -6.4669677e-06 -389.39062 0 Loop time of 0.613505 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390611616 -389.390622046 -389.390622046 Force two-norm initial, final = 0.0510501 1.54824e-07 Force max component initial, final = 0.0503804 1.23424e-07 Final line search alpha, max atom move = 1 1.23424e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5356 | 0.5356 | 0.5356 | 0.0 | 87.30 Neigh | 0.0058463 | 0.0058463 | 0.0058463 | 0.0 | 0.95 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.76 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05447 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 36134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36134 -389.38924 -389.38924 15.687149 1.6979923 4.900586 40.46287 -389.38924 0 36200 -389.38925 -389.38925 -1.7220521 -1.6186717 -2.5310533 -1.0164313 -389.38925 0 36300 -389.38925 -389.38925 0.034860236 0.066257332 -0.10253676 0.14086013 -389.38925 0 36400 -389.38925 -389.38925 0.027848695 0.067732356 0.04716385 -0.031350121 -389.38925 0 36500 -389.38925 -389.38925 0.00048396037 -0.014876774 -0.0094375944 0.02576625 -389.38925 0 36600 -389.38925 -389.38925 -7.3801053e-07 -4.3569817e-06 1.3981002e-06 7.4484991e-07 -389.38925 0 36700 -389.38925 -389.38925 -1.0640688e-06 -1.1342685e-06 -1.2049546e-06 -8.5298323e-07 -389.38925 0 36800 -389.38925 -389.38925 2.231495e-07 1.0949792e-07 3.1617011e-07 2.4378047e-07 -389.38925 0 36871 -389.38925 -389.38925 5.8512652e-09 3.334451e-08 1.0115939e-09 -1.6802308e-08 -389.38925 0 Loop time of 0.804394 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389240319 -389.389249895 -389.389249895 Force two-norm initial, final = 0.0493884 5.10789e-11 Force max component initial, final = 0.0487766 4.01971e-11 Final line search alpha, max atom move = 1 4.01971e-11 Iterations, force evaluations = 737 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70608 | 0.70608 | 0.70608 | 0.0 | 87.78 Neigh | 0.0046377 | 0.0046377 | 0.0046377 | 0.0 | 0.58 Comm | 0.022024 | 0.022024 | 0.022024 | 0.0 | 2.74 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.10 Other | | 0.07071 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 36871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36871 -389.38811 -389.38811 14.942002 0.91938936 4.8055163 39.101099 -389.38811 0 36900 -389.38811 -389.38811 4.1218888 5.6611646 2.5245725 4.1799293 -389.38811 0 37000 -389.38811 -389.38811 0.061311634 0.06199094 0.066423282 0.05552068 -389.38811 0 37100 -389.38811 -389.38811 0.0010468545 0.0024831297 -0.0062520418 0.0069094755 -389.38811 0 37148 -389.38811 -389.38811 0.00012077574 0.00022075288 0.00014531307 -3.7387263e-06 -389.38811 0 Loop time of 0.294122 on 1 procs for 277 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388105317 -389.388114089 -389.388114089 Force two-norm initial, final = 0.0477103 1.10424e-06 Force max component initial, final = 0.0471363 2.66126e-07 Final line search alpha, max atom move = 1 2.66126e-07 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2547 | 0.2547 | 0.2547 | 0.0 | 86.60 Neigh | 0.005661 | 0.005661 | 0.005661 | 0.0 | 1.92 Comm | 0.0082269 | 0.0082269 | 0.0082269 | 0.0 | 2.80 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.09 Other | | 0.02518 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 37148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37148 -389.3872 -389.3872 14.18955 0.14136475 4.7152893 37.711997 -389.3872 0 37200 -389.38721 -389.38721 0.069967368 1.4577918 -0.18337369 -1.064516 -389.38721 0 37300 -389.38721 -389.38721 -0.042844804 0.013196965 -0.070697913 -0.071033465 -389.38721 0 37400 -389.38721 -389.38721 0.13413427 0.074461686 0.13583102 0.19211009 -389.38721 0 37500 -389.38721 -389.38721 -0.0033270197 -0.017493934 -0.0037306888 0.011243564 -389.38721 0 37548 -389.38721 -389.38721 -0.00047211231 -0.00078540934 -0.00055459795 -7.6329647e-05 -389.38721 0 Loop time of 0.429693 on 1 procs for 400 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 = -389.387203331 -389.387211354 -389.387211354 Force two-norm initial, final = 0.0460214 5.02706e-06 Force max component initial, final = 0.0454629 1.82051e-06 Final line search alpha, max atom move = 1 1.82051e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3766 | 0.3766 | 0.3766 | 0.0 | 87.64 Neigh | 0.0036867 | 0.0036867 | 0.0036867 | 0.0 | 0.86 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 2.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.10 Other | | 0.03703 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37548 -389.38653 -389.38653 13.430087 -0.63670629 4.6278275 36.29914 -389.38653 0 37600 -389.38654 -389.38654 -2.7788415 -3.3114317 1.015908 -6.0410006 -389.38654 0 37700 -389.38654 -389.38654 -0.0058833286 -0.0033781771 -0.0058725337 -0.008399275 -389.38654 0 37800 -389.38654 -389.38654 0.00010481778 0.00012827843 -1.2852664e-05 0.00019902759 -389.38654 0 37900 -389.38654 -389.38654 1.5791163e-05 6.4977436e-06 4.3687347e-05 -2.8116024e-06 -389.38654 0 38000 -389.38654 -389.38654 -1.5772943e-08 -1.1277587e-08 -4.0268949e-08 4.2277081e-09 -389.38654 0 38064 -389.38654 -389.38654 -6.2510125e-09 -5.2358481e-09 -8.3232298e-09 -5.1939596e-09 -389.38654 0 Loop time of 0.573242 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386530614 -389.386537947 -389.386537947 Force two-norm initial, final = 0.0443279 1.61953e-11 Force max component initial, final = 0.0437606 1.00345e-11 Final line search alpha, max atom move = 1 1.00345e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50302 | 0.50302 | 0.50302 | 0.0 | 87.75 Neigh | 0.0035799 | 0.0035799 | 0.0035799 | 0.0 | 0.62 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 2.73 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.05033 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 38064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38064 -389.38608 -389.38608 12.667711 -1.4087492 4.5440325 34.86785 -389.38608 0 38100 -389.38609 -389.38609 -0.50776973 0.013530539 -0.94459698 -0.59224275 -389.38609 0 38200 -389.38609 -389.38609 -0.25416734 -0.25183141 -0.20403495 -0.30663565 -389.38609 0 38300 -389.38609 -389.38609 -0.24357838 -0.22998591 -0.30586867 -0.19488056 -389.38609 0 38400 -389.38609 -389.38609 -0.081611228 -0.02648487 -0.12226474 -0.096084075 -389.38609 0 38500 -389.38609 -389.38609 -0.039124977 -0.036686258 -0.041980461 -0.038708213 -389.38609 0 38600 -389.38609 -389.38609 -1.7972526e-05 -2.4699169e-05 -1.4759541e-05 -1.4458868e-05 -389.38609 0 38700 -389.38609 -389.38609 4.1697986e-08 5.7966742e-07 9.5576311e-07 -1.4103366e-06 -389.38609 0 38800 -389.38609 -389.38609 3.8456844e-09 3.4127981e-09 3.616262e-09 4.5079931e-09 -389.38609 0 38860 -389.38609 -389.38609 3.4487928e-09 6.7316428e-09 3.3072916e-09 3.0744414e-10 -389.38609 0 Loop time of 0.898478 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38608298 -389.386089671 -389.386089671 Force two-norm initial, final = 0.0426389 1.1438e-11 Force max component initial, final = 0.0420361 8.11582e-12 Final line search alpha, max atom move = 1 8.11582e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78654 | 0.78654 | 0.78654 | 0.0 | 87.54 Neigh | 0.0066478 | 0.0066478 | 0.0066478 | 0.0 | 0.74 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 2.73 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.07971 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 38860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38860 -389.38586 -389.38586 11.900186 -2.1765848 4.4598199 33.417324 -389.38586 0 38900 -389.38586 -389.38586 -0.34444675 -0.34451224 -0.3171234 -0.3717046 -389.38586 0 39000 -389.38586 -389.38586 -0.020911685 -0.037375548 0.017959655 -0.043319161 -389.38586 0 39100 -389.38586 -389.38586 0.00017304585 -0.012874105 0.012442955 0.00095028767 -389.38586 0 39200 -389.38586 -389.38586 0.0043103294 -0.0052651384 0.027024422 -0.0088282956 -389.38586 0 39300 -389.38586 -389.38586 -1.4956569e-05 -1.7720697e-05 -1.7745295e-06 -2.5374482e-05 -389.38586 0 39400 -389.38586 -389.38586 -4.4167258e-10 -1.1066524e-10 -5.6388556e-09 4.4245031e-09 -389.38586 0 39423 -389.38586 -389.38586 -9.9676562e-10 -5.52144e-09 4.9553368e-09 -2.4241937e-09 -389.38586 0 Loop time of 0.618703 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385855768 -389.385861882 -389.385861882 Force two-norm initial, final = 0.0409554 9.75922e-12 Force max component initial, final = 0.0402882 6.65691e-12 Final line search alpha, max atom move = 1 6.65691e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54128 | 0.54128 | 0.54128 | 0.0 | 87.49 Neigh | 0.0054162 | 0.0054162 | 0.0054162 | 0.0 | 0.88 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 2.74 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05438 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 39423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39423 -389.38584 -389.38584 11.133049 -2.9354927 4.3770993 31.957542 -389.38584 0 39500 -389.38585 -389.38585 0.55045611 0.67286699 0.43021149 0.54828984 -389.38585 0 39600 -389.38585 -389.38585 0.0065238273 0.0049348537 0.0078332618 0.0068033664 -389.38585 0 39700 -389.38585 -389.38585 -0.0049403389 -0.0063447111 -0.0049097456 -0.00356656 -389.38585 0 39800 -389.38585 -389.38585 9.6844067e-06 0.00021678435 8.864809e-05 -0.00027637922 -389.38585 0 39900 -389.38585 -389.38585 -2.3936141e-08 -2.1146235e-07 -1.2083774e-07 2.6049166e-07 -389.38585 0 39976 -389.38585 -389.38585 -1.4999167e-08 -1.7749942e-08 -1.6849543e-08 -1.0398016e-08 -389.38585 0 Loop time of 0.603938 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385843895 -389.385849493 -389.385849493 Force two-norm initial, final = 0.039292 3.28808e-11 Force max component initial, final = 0.038529 2.14006e-11 Final line search alpha, max atom move = 1 2.14006e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52953 | 0.52953 | 0.52953 | 0.0 | 87.68 Neigh | 0.0046942 | 0.0046942 | 0.0046942 | 0.0 | 0.78 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 2.75 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.05243 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39976 -389.38604 -389.38604 10.364218 -3.6847768 4.2921991 30.485231 -389.38604 0 40000 -389.38605 -389.38605 -0.3490252 0.95502968 -0.081491995 -1.9206133 -389.38605 0 40100 -389.38605 -389.38605 0.26288757 0.34638607 0.26056589 0.18171076 -389.38605 0 40200 -389.38605 -389.38605 0.086037004 0.10923823 -0.23392937 0.38280215 -389.38605 0 40300 -389.38605 -389.38605 0.057739293 0.18227017 0.095989884 -0.10504217 -389.38605 0 40400 -389.38605 -389.38605 -0.00071462749 0.0032540795 -0.0045622496 -0.00083571234 -389.38605 0 40500 -389.38605 -389.38605 -1.4252811e-05 -1.294057e-05 -1.6169779e-05 -1.3648082e-05 -389.38605 0 40600 -389.38605 -389.38605 8.6015208e-08 1.1844644e-08 8.3893177e-08 1.623078e-07 -389.38605 0 40700 -389.38605 -389.38605 -3.0845099e-09 1.611096e-09 -5.5499756e-09 -5.31465e-09 -389.38605 0 40726 -389.38605 -389.38605 -8.15856e-10 -2.3331262e-09 -2.3894311e-09 2.2749893e-09 -389.38605 0 Loop time of 0.839947 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386041846 -389.386046986 -389.386046986 Force two-norm initial, final = 0.0376474 6.07468e-12 Force max component initial, final = 0.0367546 2.88089e-12 Final line search alpha, max atom move = 1 2.88089e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73632 | 0.73632 | 0.73632 | 0.0 | 87.66 Neigh | 0.0049851 | 0.0049851 | 0.0049851 | 0.0 | 0.59 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 2.76 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.07434 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 40726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40726 -389.38644 -389.38644 9.5964979 -4.4212008 4.2051128 29.005582 -389.38644 0 40800 -389.38645 -389.38645 -0.068468199 -0.23346804 -1.1691133 1.1971767 -389.38645 0 40900 -389.38645 -389.38645 -0.006929519 0.077011212 0.021205469 -0.11900524 -389.38645 0 41000 -389.38645 -389.38645 0.012362846 0.016150825 0.020611354 0.00032635814 -389.38645 0 41100 -389.38645 -389.38645 -0.00041397025 0.0046103734 -0.0029001434 -0.0029521407 -389.38645 0 41200 -389.38645 -389.38645 -9.0612921e-07 3.9764273e-07 -7.4466274e-07 -2.3713676e-06 -389.38645 0 41223 -389.38645 -389.38645 1.5543139e-05 1.3754401e-05 1.8265014e-05 1.4610004e-05 -389.38645 0 Loop time of 0.545185 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386443667 -389.386448406 -389.386448406 Force two-norm initial, final = 0.0360305 3.27816e-08 Force max component initial, final = 0.0349713 2.20221e-08 Final line search alpha, max atom move = 1 2.20221e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47765 | 0.47765 | 0.47765 | 0.0 | 87.61 Neigh | 0.0044065 | 0.0044065 | 0.0044065 | 0.0 | 0.81 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 2.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04762 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 41223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41223 -389.38704 -389.38704 8.8313563 -5.1446471 4.1152942 27.523422 -389.38704 0 41300 -389.38705 -389.38705 -0.48551552 -0.70246283 -0.30209198 -0.45199173 -389.38705 0 41400 -389.38705 -389.38705 0.005121679 0.019501203 -0.028988796 0.02485263 -389.38705 0 41500 -389.38705 -389.38705 0.00037761351 0.00037030721 0.0003147334 0.00044779992 -389.38705 0 41600 -389.38705 -389.38705 7.5382818e-08 4.8367701e-08 1.891277e-07 -1.1346943e-08 -389.38705 0 41700 -389.38705 -389.38705 -1.5625454e-09 -4.159506e-09 -3.1807224e-09 2.6525922e-09 -389.38705 0 41800 -389.38705 -389.38705 -9.9051072e-09 -1.2436866e-08 -1.1370307e-08 -5.9081492e-09 -389.38705 0 41805 -389.38705 -389.38705 4.5347276e-09 4.0878142e-09 4.3688754e-09 5.1474933e-09 -389.38705 0 Loop time of 0.629826 on 1 procs for 582 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387042979 -389.387047373 -389.387047373 Force two-norm initial, final = 0.0344504 1.19803e-11 Force max component initial, final = 0.0331848 6.20617e-12 Final line search alpha, max atom move = 1 6.20617e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55285 | 0.55285 | 0.55285 | 0.0 | 87.78 Neigh | 0.0036128 | 0.0036128 | 0.0036128 | 0.0 | 0.57 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 2.72 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.0555 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 41805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41805 -389.38783 -389.38783 8.0713944 -5.850721 4.0221642 26.04274 -389.38783 0 41900 -389.38784 -389.38784 0.0062377593 0.0049263796 0.0051242671 0.0086626312 -389.38784 0 41926 -389.38784 -389.38784 -0.06042139 0.041814945 -0.17053557 -0.052543541 -389.38784 0 Loop time of 0.13572 on 1 procs for 121 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387832974 -389.387837076 -389.387837076 Force two-norm initial, final = 0.0329146 0.000221556 Force max component initial, final = 0.0314 0.00020562 Final line search alpha, max atom move = 1 0.00020562 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11557 | 0.11557 | 0.11557 | 0.0 | 85.15 Neigh | 0.0045626 | 0.0045626 | 0.0045626 | 0.0 | 3.36 Comm | 0.0038755 | 0.0038755 | 0.0038755 | 0.0 | 2.86 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.09 Other | | 0.01157 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 41926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41926 -389.38881 -389.38881 7.2601814 -6.497894 3.759342 24.519096 -389.38881 0 42000 -389.38881 -389.38881 0.57217594 0.51264767 0.19106753 1.0128126 -389.38881 0 42100 -389.38881 -389.38881 0.017723672 0.016290152 0.029795591 0.007085273 -389.38881 0 42200 -389.38881 -389.38881 0.0049635444 0.0034828939 0.0052643227 0.0061434166 -389.38881 0 42300 -389.38881 -389.38881 4.0440512e-06 2.584654e-06 6.279982e-05 -5.3252321e-05 -389.38881 0 42400 -389.38881 -389.38881 4.9459901e-07 -1.6746084e-07 2.0195866e-07 1.4492992e-06 -389.38881 0 42457 -389.38881 -389.38881 1.202187e-09 1.8033579e-09 -1.4284493e-10 1.9460482e-09 -389.38881 0 Loop time of 0.576654 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388806417 -389.388810289 -389.388810289 Force two-norm initial, final = 0.031334 5.22763e-12 Force max component initial, final = 0.0295633 2.34635e-12 Final line search alpha, max atom move = 1 2.34635e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50752 | 0.50752 | 0.50752 | 0.0 | 88.01 Neigh | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.28 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 2.74 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.05111 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 42457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42457 -389.38996 -389.38996 6.5785011 -7.2081219 3.8357589 23.107866 -389.38996 0 42500 -389.38996 -389.38996 -0.82708303 -0.69895659 -0.48611989 -1.2961726 -389.38996 0 42600 -389.38996 -389.38996 -0.070602848 -0.2139354 -0.20719477 0.20932162 -389.38996 0 42700 -389.38996 -389.38996 -0.094643219 -0.19885793 0.11132619 -0.19639792 -389.38996 0 42800 -389.38996 -389.38996 0.0046853991 0.089108348 -0.092671536 0.017619385 -389.38996 0 42900 -389.38996 -389.38996 0.0041493361 0.00017174754 0.007495712 0.0047805489 -389.38996 0 43000 -389.38996 -389.38996 2.2104302e-05 2.3475009e-05 1.8348198e-05 2.4489701e-05 -389.38996 0 43051 -389.38996 -389.38996 7.0760268e-06 4.2880441e-06 -3.4968196e-07 1.7289718e-05 -389.38996 0 Loop time of 0.632592 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389955685 -389.389959356 -389.389959356 Force two-norm initial, final = 0.0300171 2.15121e-08 Force max component initial, final = 0.0278621 2.08465e-08 Final line search alpha, max atom move = 1 2.08465e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55655 | 0.55655 | 0.55655 | 0.0 | 87.98 Neigh | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.36 Comm | 0.017297 | 0.017297 | 0.017297 | 0.0 | 2.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.09 Other | | 0.05574 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 43051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43051 -389.39127 -389.39127 5.8504693 -7.8531007 3.7412969 21.663212 -389.39127 0 43100 -389.39128 -389.39128 0.17352094 0.358237 -0.1103096 0.27263542 -389.39128 0 43200 -389.39128 -389.39128 -0.13186888 -0.18532585 0.027262458 -0.23754326 -389.39128 0 43300 -389.39128 -389.39128 0.00021350847 0.0004167145 0.00010613074 0.00011768018 -389.39128 0 43383 -389.39128 -389.39128 -6.1573877e-05 -6.4347837e-05 -5.1447606e-05 -6.8926187e-05 -389.39128 0 Loop time of 0.370109 on 1 procs for 332 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 = -389.391272683 -389.391276203 -389.391276203 Force two-norm initial, final = 0.0286715 1.5138e-07 Force max component initial, final = 0.0261205 8.31063e-08 Final line search alpha, max atom move = 1 8.31063e-08 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32463 | 0.32463 | 0.32463 | 0.0 | 87.71 Neigh | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.56 Comm | 0.010149 | 0.010149 | 0.010149 | 0.0 | 2.74 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.10 Other | | 0.03285 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 43383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43383 -389.39275 -389.39275 5.1330328 -8.4763392 3.6439331 20.231505 -389.39275 0 43400 -389.39275 -389.39275 0.046909363 -0.062232591 0.96081019 -0.75784951 -389.39275 0 43500 -389.39275 -389.39275 0.014590636 -0.0018033808 0.018580636 0.026994653 -389.39275 0 43600 -389.39275 -389.39275 -8.9109843e-06 0.00015291201 -7.7119311e-05 -0.00010252566 -389.39275 0 43620 -389.39275 -389.39275 -3.1737568e-07 -5.2524043e-05 -0.00063708299 0.00068865491 -389.39275 0 Loop time of 0.248201 on 1 procs for 237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39274892 -389.392752327 -389.392752327 Force two-norm initial, final = 0.0273972 1.16066e-06 Force max component initial, final = 0.0243944 8.30339e-07 Final line search alpha, max atom move = 1 8.30339e-07 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21762 | 0.21762 | 0.21762 | 0.0 | 87.68 Neigh | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.83 Comm | 0.0068049 | 0.0068049 | 0.0068049 | 0.0 | 2.74 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.09 Other | | 0.02142 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 43620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43620 -389.39438 -389.39438 4.4302562 -9.0737735 3.5431563 18.821386 -389.39438 0 43700 -389.39438 -389.39438 0.30599553 0.12027782 0.15927488 0.63843387 -389.39438 0 43800 -389.39438 -389.39438 0.030119961 0.0042150237 0.031173895 0.054970965 -389.39438 0 43900 -389.39438 -389.39438 0.0069619132 0.022822266 -0.0097470176 0.0078104906 -389.39438 0 44000 -389.39438 -389.39438 -0.0019160239 -0.0019320399 -0.0020541019 -0.0017619298 -389.39438 0 44024 -389.39438 -389.39438 0.00017217362 -0.00013738895 0.00049128215 0.00016262768 -389.39438 0 Loop time of 0.454896 on 1 procs for 404 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 = -389.394375467 -389.394378792 -389.394378792 Force two-norm initial, final = 0.0262055 8.25692e-07 Force max component initial, final = 0.0226943 5.92377e-07 Final line search alpha, max atom move = 1 5.92377e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4 | 0.4 | 0.4 | 0.0 | 87.93 Neigh | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.25 Comm | 0.012349 | 0.012349 | 0.012349 | 0.0 | 2.71 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.09 Other | | 0.04088 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 44024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44024 -389.39614 -389.39614 3.7430549 -9.6466401 3.4431064 17.432699 -389.39614 0 44100 -389.39615 -389.39615 -0.15168743 0.11505066 -0.4773328 -0.092780135 -389.39615 0 44200 -389.39615 -389.39615 -0.05364358 -0.02593775 -0.087072959 -0.047920032 -389.39615 0 44300 -389.39615 -389.39615 -0.016573081 -0.0025557091 -0.02738756 -0.019775975 -389.39615 0 44400 -389.39615 -389.39615 -0.0019001888 -0.0017629132 -0.0016671843 -0.0022704689 -389.39615 0 44500 -389.39615 -389.39615 -5.2146968e-05 -4.8790089e-05 -4.951268e-05 -5.8138133e-05 -389.39615 0 44544 -389.39615 -389.39615 -9.8921867e-09 2.4305232e-08 -2.075553e-08 -3.3226262e-08 -389.39615 0 Loop time of 0.548247 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 = -389.396142958 -389.39614623 -389.39614623 Force two-norm initial, final = 0.0251003 8.98959e-10 Force max component initial, final = 0.02102 2.01856e-10 Final line search alpha, max atom move = 1 2.01856e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48285 | 0.48285 | 0.48285 | 0.0 | 88.07 Neigh | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.18 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 2.73 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.04883 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44544 -389.39804 -389.39804 3.071702 -10.191125 3.337984 16.068247 -389.39804 0 44600 -389.39804 -389.39804 0.092969414 0.092151072 0.037054336 0.14970283 -389.39804 0 44700 -389.39804 -389.39804 0.21356262 0.17370526 0.37933738 0.087645234 -389.39804 0 44800 -389.39804 -389.39804 0.040501358 0.047045588 0.018033898 0.056424589 -389.39804 0 44900 -389.39804 -389.39804 -1.6326426e-05 0.00021695947 -0.0003345607 6.8621955e-05 -389.39804 0 45000 -389.39804 -389.39804 -1.3043208e-06 -1.4320827e-06 -1.5929504e-06 -8.8792934e-07 -389.39804 0 45100 -389.39804 -389.39804 -4.8172583e-08 -1.0543366e-07 -2.3870956e-08 -1.5213129e-08 -389.39804 0 45143 -389.39804 -389.39804 -7.3411287e-09 -1.0950678e-08 -6.617725e-09 -4.4549827e-09 -389.39804 0 Loop time of 0.654031 on 1 procs for 599 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 = -389.398041592 -389.398044832 -389.398044832 Force two-norm initial, final = 0.0240843 1.82433e-11 Force max component initial, final = 0.0193749 1.32045e-11 Final line search alpha, max atom move = 1 1.32045e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57402 | 0.57402 | 0.57402 | 0.0 | 87.77 Neigh | 0.0019946 | 0.0019946 | 0.0019946 | 0.0 | 0.30 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 2.79 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.05902 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45143 -389.40006 -389.40006 2.4175798 -10.708466 3.2307972 14.730408 -389.40006 0 45200 -389.40006 -389.40006 -0.054202514 -0.24751051 0.15778039 -0.072877417 -389.40006 0 45300 -389.40006 -389.40006 -0.0065462581 -0.0016607994 -0.01338492 -0.0045930545 -389.40006 0 45400 -389.40006 -389.40006 -0.0026564335 0.0060749458 -0.014105982 6.1735271e-05 -389.40006 0 45500 -389.40006 -389.40006 -4.1773793e-06 -0.002611727 0.0028940954 -0.00029490049 -389.40006 0 45600 -389.40006 -389.40006 6.0942737e-08 -2.3809849e-08 -2.3543084e-07 4.420689e-07 -389.40006 0 45700 -389.40006 -389.40006 2.280234e-09 -4.5160174e-10 5.4844666e-09 1.8078371e-09 -389.40006 0 45786 -389.40006 -389.40006 -3.37425e-09 -5.4091664e-09 -5.1720488e-09 4.5846537e-10 -389.40006 0 Loop time of 0.700324 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400061122 -389.400064348 -389.400064348 Force two-norm initial, final = 0.0231627 9.638e-12 Force max component initial, final = 0.0177618 6.5225e-12 Final line search alpha, max atom move = 1 6.5225e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61438 | 0.61438 | 0.61438 | 0.0 | 87.73 Neigh | 0.002461 | 0.002461 | 0.002461 | 0.0 | 0.35 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.78 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.09 Other | | 0.06322 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45786 -389.40219 -389.40219 1.7885634 -11.187533 3.1295822 13.42364 -389.40219 0 45800 -389.40219 -389.40219 -0.078870175 0.039602715 -0.13301871 -0.14319453 -389.40219 0 45900 -389.40219 -389.40219 0.0087953741 0.034879582 -0.035386248 0.026892788 -389.40219 0 46000 -389.40219 -389.40219 0.0011838808 0.0014085896 0.0021404036 2.6490687e-06 -389.40219 0 46100 -389.40219 -389.40219 0.0043839106 0.00064085944 0.0085862422 0.0039246303 -389.40219 0 46200 -389.40219 -389.40219 0.00018351878 0.00018555077 0.00017909207 0.00018591351 -389.40219 0 46300 -389.40219 -389.40219 1.7403424e-08 2.06083e-08 1.4011347e-08 1.7590624e-08 -389.40219 0 46332 -389.40219 -389.40219 7.3541472e-10 2.947228e-09 4.1489781e-10 -1.1558817e-09 -389.40219 0 Loop time of 0.563738 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402190848 -389.40219407 -389.40219407 Force two-norm initial, final = 0.0223342 1.14159e-11 Force max component initial, final = 0.0161862 3.55384e-12 Final line search alpha, max atom move = 1 3.55384e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4962 | 0.4962 | 0.4962 | 0.0 | 88.02 Neigh | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.36 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 2.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.09 Other | | 0.04932 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46332 -389.40442 -389.40442 1.1978247 -11.61276 3.0487719 12.157462 -389.40442 0 46400 -389.40442 -389.40442 -0.018001682 -0.14634098 -0.10398842 0.19632435 -389.40442 0 46500 -389.40442 -389.40442 0.00031703723 0.00054580921 0.00026745891 0.00013784357 -389.40442 0 46600 -389.40442 -389.40442 3.6990329e-05 -3.3634168e-05 0.00011524898 2.9356179e-05 -389.40442 0 46653 -389.40442 -389.40442 -7.2080744e-07 -8.7203966e-07 -4.0967519e-07 -8.8070747e-07 -389.40442 0 Loop time of 0.356243 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404419538 -389.404422762 -389.404422762 Force two-norm initial, final = 0.0215944 1.90684e-09 Force max component initial, final = 0.0146595 1.06194e-09 Final line search alpha, max atom move = 1 1.06194e-09 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31178 | 0.31178 | 0.31178 | 0.0 | 87.52 Neigh | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.57 Comm | 0.0098946 | 0.0098946 | 0.0098946 | 0.0 | 2.78 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.09 Other | | 0.03216 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46653 -389.40674 -389.40674 0.64275238 -11.985498 2.9866424 10.927113 -389.40674 0 46700 -389.40674 -389.40674 -0.22828059 -0.30460894 0.11178207 -0.49201489 -389.40674 0 46800 -389.40674 -389.40674 -0.070627713 -0.060886043 -0.068242671 -0.082754426 -389.40674 0 46900 -389.40674 -389.40674 -0.015542201 -0.014466224 -0.011817079 -0.020343301 -389.40674 0 47000 -389.40674 -389.40674 -0.0037573024 -0.0043251633 -0.0018925115 -0.0050542324 -389.40674 0 47100 -389.40674 -389.40674 7.9166457e-05 7.1630473e-05 9.0926504e-05 7.4942394e-05 -389.40674 0 47200 -389.40674 -389.40674 -2.8439462e-09 -2.5434712e-08 6.1217663e-09 1.0781107e-08 -389.40674 0 47296 -389.40674 -389.40674 1.1669118e-08 1.3659577e-08 1.2259132e-08 9.088644e-09 -389.40674 0 Loop time of 0.695117 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4067354 -389.406738626 -389.406738626 Force two-norm initial, final = 0.020934 2.4761e-11 Force max component initial, final = 0.0144521 1.64711e-11 Final line search alpha, max atom move = 1 1.64711e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61171 | 0.61171 | 0.61171 | 0.0 | 88.00 Neigh | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.15 Comm | 0.019158 | 0.019158 | 0.019158 | 0.0 | 2.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.06237 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47296 -389.40913 -389.40913 0.12746881 -12.306623 2.9461614 9.7428677 -389.40913 0 47300 -389.40913 -389.40913 -0.30463491 0.28507149 -2.3802003 1.1812241 -389.40913 0 47400 -389.40913 -389.40913 -0.0070321783 -0.012657166 -0.020807972 0.012368603 -389.40913 0 47500 -389.40913 -389.40913 9.5815452e-06 -0.00091226938 8.4226485e-05 0.00085678753 -389.40913 0 47600 -389.40913 -389.40913 -1.080817e-06 -2.4623669e-06 -8.2860171e-06 7.5059329e-06 -389.40913 0 47614 -389.40913 -389.40913 -1.3032606e-05 -1.6848154e-06 9.2122602e-06 -4.6625264e-05 -389.40913 0 Loop time of 0.329076 on 1 procs for 318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409126091 -389.409129315 -389.409129315 Force two-norm initial, final = 0.0203537 6.30927e-08 Force max component initial, final = 0.0148394 5.622e-08 Final line search alpha, max atom move = 1 5.622e-08 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29025 | 0.29025 | 0.29025 | 0.0 | 88.20 Neigh | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.25 Comm | 0.0089223 | 0.0089223 | 0.0089223 | 0.0 | 2.71 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.09 Other | | 0.02872 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47614 -389.41158 -389.41158 -0.35229974 -12.577588 2.9239183 8.5967704 -389.41158 0 47700 -389.41158 -389.41158 -0.50986324 -0.46806681 -0.75874265 -0.30278025 -389.41158 0 47800 -389.41158 -389.41158 0.0055212475 -0.03271188 0.00064128932 0.048634334 -389.41158 0 47900 -389.41158 -389.41158 0.035847985 0.033953592 0.033645826 0.039944537 -389.41158 0 48000 -389.41158 -389.41158 3.2392431e-05 -0.0039614895 -4.4113732e-05 0.0041027805 -389.41158 0 48100 -389.41158 -389.41158 1.7259532e-08 -4.401549e-06 1.0035622e-05 -5.5822941e-06 -389.41158 0 48200 -389.41158 -389.41158 1.1847081e-08 6.2059438e-08 -2.3519053e-08 -2.9991428e-09 -389.41158 0 48225 -389.41158 -389.41158 -1.0278252e-08 1.9850087e-08 -2.318515e-09 -4.8366328e-08 -389.41158 0 Loop time of 0.650871 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411578725 -389.411581938 -389.411581938 Force two-norm initial, final = 0.0198406 6.53716e-11 Force max component initial, final = 0.0151661 5.83194e-11 Final line search alpha, max atom move = 1 5.83194e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57383 | 0.57383 | 0.57383 | 0.0 | 88.16 Neigh | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Comm | 0.017712 | 0.017712 | 0.017712 | 0.0 | 2.72 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.09 Other | | 0.05779 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 48225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48225 -389.41408 -389.41408 -0.79343571 -12.800161 2.9214063 7.498448 -389.41408 0 48300 -389.41408 -389.41408 0.079978316 0.411388 -0.34451317 0.17306012 -389.41408 0 48400 -389.41408 -389.41408 -0.00059346642 -0.0083425468 0.003463346 0.0030988015 -389.41408 0 48500 -389.41408 -389.41408 -0.0027999924 0.0071779279 -0.003623197 -0.011954708 -389.41408 0 48600 -389.41408 -389.41408 3.3480395e-06 -4.3558889e-05 -1.8084973e-05 7.168798e-05 -389.41408 0 48700 -389.41408 -389.41408 5.3621141e-08 5.1527706e-08 4.8061049e-08 6.1274668e-08 -389.41408 0 48800 -389.41408 -389.41408 -4.0416937e-09 8.9871591e-09 -2.0957827e-10 -2.0902662e-08 -389.41408 0 48807 -389.41408 -389.41408 3.724614e-09 3.2793223e-09 1.2495651e-08 -4.6011316e-09 -389.41408 0 Loop time of 0.642668 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414079878 -389.414083069 -389.414083069 Force two-norm initial, final = 0.0193934 1.6769e-11 Force max component initial, final = 0.0154345 1.50671e-11 Final line search alpha, max atom move = 1 1.50671e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56613 | 0.56613 | 0.56613 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 2.74 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.05818 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48807 -389.41662 -389.41662 -1.2005319 -12.978485 2.9367099 6.4401797 -389.41662 0 48900 -389.41662 -389.41662 0.049225604 0.15301656 0.015562437 -0.020902182 -389.41662 0 49000 -389.41662 -389.41662 -0.00020281764 0.018371613 -0.033698272 0.014718206 -389.41662 0 49100 -389.41662 -389.41662 -0.0014605947 -0.0037401609 -0.0099535344 0.0093119112 -389.41662 0 49200 -389.41662 -389.41662 -8.6914876e-09 2.4536017e-05 -2.9636461e-05 5.07437e-06 -389.41662 0 49300 -389.41662 -389.41662 -1.8997047e-07 -1.1292392e-07 -4.5247345e-07 -4.5140501e-09 -389.41662 0 49337 -389.41662 -389.41662 3.5713901e-08 3.9197887e-08 4.0546538e-08 2.739728e-08 -389.41662 0 Loop time of 0.583818 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416615608 -389.416618763 -389.416618763 Force two-norm initial, final = 0.0190025 7.70433e-11 Force max component initial, final = 0.0156494 4.88905e-11 Final line search alpha, max atom move = 1 4.88905e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51236 | 0.51236 | 0.51236 | 0.0 | 87.76 Neigh | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.41 Comm | 0.016349 | 0.016349 | 0.016349 | 0.0 | 2.80 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.10 Other | | 0.05202 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 49337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49337 -389.41917 -389.41917 -1.5705319 -13.113584 2.971717 5.4302715 -389.41917 0 49400 -389.41917 -389.41917 0.06214364 0.072010691 0.18329042 -0.068870188 -389.41917 0 49500 -389.41917 -389.41917 7.3476672e-05 -0.024215284 0.011763753 0.01267196 -389.41917 0 49600 -389.41917 -389.41917 -0.00034746584 0.00011031996 -0.0011209132 -3.1804228e-05 -389.41917 0 49700 -389.41917 -389.41917 -0.00015366612 -0.00015204832 -0.00017041915 -0.0001385309 -389.41917 0 49779 -389.41917 -389.41917 4.328401e-08 3.4866158e-08 5.3125928e-08 4.1859945e-08 -389.41917 0 Loop time of 0.475161 on 1 procs for 442 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419171473 -389.419174575 -389.419174575 Force two-norm initial, final = 0.0186642 1.0707e-10 Force max component initial, final = 0.0158123 6.40583e-11 Final line search alpha, max atom move = 1 6.40583e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41852 | 0.41852 | 0.41852 | 0.0 | 88.08 Neigh | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.17 Comm | 0.013052 | 0.013052 | 0.013052 | 0.0 | 2.75 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.09 Other | | 0.04223 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 49779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49779 -389.42173 -389.42173 -1.9060028 -13.20839 3.025012 4.4653701 -389.42173 0 49800 -389.42174 -389.42174 0.078746174 0.076185332 0.08962051 0.07043268 -389.42174 0 49900 -389.42174 -389.42174 9.5653152e-05 0.00032893626 0.00014597925 -0.00018795605 -389.42174 0 50000 -389.42174 -389.42174 8.7410484e-07 9.24357e-07 1.4166852e-06 2.8127229e-07 -389.42174 0 50100 -389.42174 -389.42174 1.6976497e-07 1.5642381e-07 1.3558314e-07 2.1728796e-07 -389.42174 0 50123 -389.42174 -389.42174 1.3882937e-09 -2.7783599e-10 2.3284124e-09 2.1143048e-09 -389.42174 0 Loop time of 0.370188 on 1 procs for 344 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 = -389.421732538 -389.421735569 -389.421735569 Force two-norm initial, final = 0.0183703 1.13046e-11 Force max component initial, final = 0.0159266 2.80755e-12 Final line search alpha, max atom move = 1 2.80755e-12 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32588 | 0.32588 | 0.32588 | 0.0 | 88.03 Neigh | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.22 Comm | 0.010115 | 0.010115 | 0.010115 | 0.0 | 2.73 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.09 Other | | 0.03296 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 50123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50123 -389.42428 -389.42428 -2.20541 -13.26409 3.0971573 3.5507023 -389.42428 0 50200 -389.42429 -389.42429 -0.012377225 0.098335276 -0.069269713 -0.066197239 -389.42429 0 50300 -389.42429 -389.42429 0.0024639349 0.0021778186 0.0029113929 0.0023025932 -389.42429 0 50384 -389.42429 -389.42429 3.6938488e-06 2.1897235e-05 -7.6347622e-06 -3.1809266e-06 -389.42429 0 Loop time of 0.289696 on 1 procs for 261 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 = -389.424283408 -389.424286347 -389.424286347 Force two-norm initial, final = 0.0181146 4.47655e-08 Force max component initial, final = 0.0159937 2.64039e-08 Final line search alpha, max atom move = 1 2.64039e-08 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25309 | 0.25309 | 0.25309 | 0.0 | 87.36 Neigh | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.79 Comm | 0.0080884 | 0.0080884 | 0.0080884 | 0.0 | 2.79 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.10 Other | | 0.0259 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 50384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50384 -389.42681 -389.42681 -2.4625189 -13.270012 3.1863602 2.6960953 -389.42681 0 50400 -389.42681 -389.42681 0.025411649 0.091251277 -0.055544858 0.040528529 -389.42681 0 50500 -389.42681 -389.42681 0.0021613716 -0.0010439302 0.00031266545 0.0072153796 -389.42681 0 50505 -389.42681 -389.42681 -0.0015880045 -0.008523322 0.0013715638 0.0023877448 -389.42681 0 Loop time of 0.128051 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426808267 -389.426811095 -389.426811095 Force two-norm initial, final = 0.0178784 1.10347e-05 Force max component initial, final = 0.0160008 1.02775e-05 Final line search alpha, max atom move = 1 1.02775e-05 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11234 | 0.11234 | 0.11234 | 0.0 | 87.73 Neigh | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.63 Comm | 0.0034649 | 0.0034649 | 0.0034649 | 0.0 | 2.71 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.10 Other | | 0.01127 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 50505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50505 -389.42929 -389.42929 -2.6670517 -13.223176 3.2966943 1.9253261 -389.42929 0 50600 -389.42929 -389.42929 -0.020215086 -0.030362194 -0.0084940317 -0.021789031 -389.42929 0 50700 -389.42929 -389.42929 -9.5077929e-05 0.0014090654 -0.0024111023 0.00071680318 -389.42929 0 50800 -389.42929 -389.42929 -8.6949841e-05 -0.0002128811 0.00032514055 -0.00037310897 -389.42929 0 50882 -389.42929 -389.42929 -1.9008389e-06 -4.1510225e-06 1.7336314e-05 -1.8887808e-05 -389.42929 0 Loop time of 0.419616 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429290986 -389.429293679 -389.429293679 Force two-norm initial, final = 0.0176512 3.18678e-08 Force max component initial, final = 0.0159442 2.27743e-08 Final line search alpha, max atom move = 1 2.27743e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36778 | 0.36778 | 0.36778 | 0.0 | 87.65 Neigh | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.38 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 2.75 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.09 Other | | 0.03823 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 50882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50882 -389.43172 -389.43172 -2.8160377 -13.099318 3.4224708 1.2287339 -389.43172 0 50900 -389.43172 -389.43172 0.17957415 0.12097079 0.23016022 0.18759145 -389.43172 0 51000 -389.43172 -389.43172 0.001496562 5.5892402e-05 0.0043161385 0.00011765492 -389.43172 0 51100 -389.43172 -389.43172 0.00025826225 0.00037810514 0.00071325122 -0.0003165696 -389.43172 0 51200 -389.43172 -389.43172 5.9723475e-06 3.9598238e-06 1.0056154e-05 3.9010642e-06 -389.43172 0 51300 -389.43172 -389.43172 -8.4963914e-09 -4.6928149e-09 -6.0442922e-09 -1.4752067e-08 -389.43172 0 51304 -389.43172 -389.43172 -5.6970105e-09 -7.6225916e-09 -1.0817354e-08 1.3489143e-09 -389.43172 0 Loop time of 0.470747 on 1 procs for 422 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431715162 -389.431717699 -389.431717699 Force two-norm initial, final = 0.0173908 3.29883e-11 Force max component initial, final = 0.0157948 1.30431e-11 Final line search alpha, max atom move = 1 1.30431e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41251 | 0.41251 | 0.41251 | 0.0 | 87.63 Neigh | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 0.41 Comm | 0.013123 | 0.013123 | 0.013123 | 0.0 | 2.79 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.04263 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 51304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51304 -389.43406 -389.43406 -2.9140671 -12.926098 3.5677894 0.61610694 -389.43406 0 51400 -389.43407 -389.43407 0.029567215 -0.021432693 0.040475606 0.069658732 -389.43407 0 51500 -389.43407 -389.43407 0.0002792999 0.00021906158 0.00037002939 0.00024880873 -389.43407 0 51600 -389.43407 -389.43407 0.00039996945 0.00032445351 0.00019575744 0.0006796974 -389.43407 0 51700 -389.43407 -389.43407 -1.5674079e-08 -3.6640351e-08 -3.523523e-08 2.4853344e-08 -389.43407 0 51800 -389.43407 -389.43407 1.1613946e-09 1.9229823e-09 2.3273418e-09 -7.6614032e-10 -389.43407 0 Loop time of 0.542462 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 = -389.434064167 -389.434066527 -389.434066527 Force two-norm initial, final = 0.0171179 4.02955e-12 Force max component initial, final = 0.0155859 2.80619e-12 Final line search alpha, max atom move = 1 2.80619e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47734 | 0.47734 | 0.47734 | 0.0 | 87.99 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.15 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 2.76 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.11 Other | | 0.04871 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 51800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51800 -389.43632 -389.43632 -2.9608636 -12.697579 3.7321303 0.08285815 -389.43632 0 51900 -389.43632 -389.43632 0.0011145938 0.0026414886 -0.00051944131 0.0012217341 -389.43632 0 52000 -389.43632 -389.43632 0.00027150498 0.00055389141 -0.00081821727 0.0010788408 -389.43632 0 52100 -389.43632 -389.43632 3.0846848e-06 -3.6097313e-07 9.0621276e-06 5.5290013e-07 -389.43632 0 52200 -389.43632 -389.43632 1.515802e-07 1.6500171e-07 1.5956262e-07 1.3017628e-07 -389.43632 0 52274 -389.43632 -389.43632 -2.9095472e-09 -3.2449977e-09 -2.9268055e-09 -2.5568385e-09 -389.43632 0 Loop time of 0.520711 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436321171 -389.436323336 -389.436323336 Force two-norm initial, final = 0.0168166 7.32725e-12 Force max component initial, final = 0.0153103 3.91275e-12 Final line search alpha, max atom move = 1 3.91275e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45784 | 0.45784 | 0.45784 | 0.0 | 87.93 Neigh | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.22 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 2.74 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.10 Other | | 0.04684 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 52274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52274 -389.43847 -389.43847 -2.9536812 -12.415287 3.9164401 -0.36219653 -389.43847 0 52300 -389.43847 -389.43847 0.015157272 0.030061044 -0.004306147 0.019716919 -389.43847 0 52400 -389.43847 -389.43847 0.0033286436 -0.0057762354 0.011726925 0.0040352407 -389.43847 0 52500 -389.43847 -389.43847 0.00030432929 0.00037184179 0.00017885482 0.00036229127 -389.43847 0 52600 -389.43847 -389.43847 9.8081132e-06 1.587963e-05 4.989129e-06 8.5555806e-06 -389.43847 0 52700 -389.43847 -389.43847 -9.8794098e-10 7.2024666e-08 -2.2162339e-08 -5.2826151e-08 -389.43847 0 52773 -389.43847 -389.43847 -2.0269088e-09 2.4153581e-09 -1.3686018e-09 -7.1274827e-09 -389.43847 0 Loop time of 0.562435 on 1 procs for 499 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438469199 -389.438471151 -389.438471151 Force two-norm initial, final = 0.0164808 1.02689e-11 Force max component initial, final = 0.0149698 8.59394e-12 Final line search alpha, max atom move = 1 8.59394e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49517 | 0.49517 | 0.49517 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 2.74 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.05121 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52773 -389.44049 -389.44049 -2.897776 -12.082888 4.1186882 -0.72912864 -389.44049 0 52800 -389.44049 -389.44049 -0.15287259 -0.21248271 -0.073771092 -0.17236398 -389.44049 0 52864 -389.44049 -389.44049 -0.0077574873 -0.010378967 -0.0026930114 -0.010200483 -389.44049 0 Loop time of 0.091037 on 1 procs for 91 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 = -389.440491159 -389.440492888 -389.440492888 Force two-norm initial, final = 0.0161094 2.25068e-05 Force max component initial, final = 0.0145689 1.25146e-05 Final line search alpha, max atom move = 1 1.25146e-05 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080617 | 0.080617 | 0.080617 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002486 | 0.002486 | 0.002486 | 0.0 | 2.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.10 Other | | 0.007817 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52864 -389.44237 -389.44237 -2.7991304 -11.71323 4.3380584 -1.0222197 -389.44237 0 52900 -389.44237 -389.44237 0.062731457 0.072973715 0.061741587 0.053479069 -389.44237 0 52978 -389.44237 -389.44237 0.0021723041 0.0020566523 0.0023773179 0.002082942 -389.44237 0 Loop time of 0.125774 on 1 procs for 114 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442369893 -389.442371394 -389.442371394 Force two-norm initial, final = 0.0157138 1.2655e-05 Force max component initial, final = 0.0141232 3.45813e-06 Final line search alpha, max atom move = 1 3.45813e-06 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11096 | 0.11096 | 0.11096 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034573 | 0.0034573 | 0.0034573 | 0.0 | 2.75 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.10 Other | | 0.01121 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52978 -389.44409 -389.44409 -2.631711 -11.274436 4.5850394 -1.2057366 -389.44409 0 53000 -389.44409 -389.44409 0.17210997 0.27568512 -0.0063423428 0.24698714 -389.44409 0 53100 -389.44409 -389.44409 0.017750688 -0.0069202434 0.032418302 0.027754005 -389.44409 0 53112 -389.44409 -389.44409 0.0015887493 0.0019476991 0.00062354986 0.0021949988 -389.44409 0 Loop time of 0.144793 on 1 procs for 134 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 = -389.444088242 -389.444089506 -389.444089506 Force two-norm initial, final = 0.0152573 6.54022e-06 Force max component initial, final = 0.013594 2.64658e-06 Final line search alpha, max atom move = 1 2.64658e-06 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12784 | 0.12784 | 0.12784 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039859 | 0.0039859 | 0.0039859 | 0.0 | 2.75 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.03 Modify | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.09 Other | | 0.0128 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53112 -389.44563 -389.44563 -2.4267186 -10.806531 4.8445288 -1.3181536 -389.44563 0 53200 -389.44563 -389.44563 0.0011234501 0.0012553767 0.0010710812 0.0010438923 -389.44563 0 53300 -389.44563 -389.44563 2.5282256e-05 3.3569956e-05 -3.3513617e-05 7.579043e-05 -389.44563 0 53400 -389.44563 -389.44563 6.2252051e-07 9.9517415e-07 -1.1889309e-06 2.0613182e-06 -389.44563 0 53432 -389.44563 -389.44563 1.5637948e-06 4.0099441e-06 6.8157618e-07 -1.3582188e-10 -389.44563 0 Loop time of 0.346695 on 1 procs for 320 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 = -389.44562906 -389.445630092 -389.445630092 Force two-norm initial, final = 0.0147839 5.03088e-09 Force max component initial, final = 0.0130298 4.83498e-09 Final line search alpha, max atom move = 1 4.83498e-09 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30619 | 0.30619 | 0.30619 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009408 | 0.009408 | 0.009408 | 0.0 | 2.71 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.09 Other | | 0.03071 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53432 -389.44698 -389.44698 -2.1741372 -10.301298 5.1258684 -1.3469819 -389.44698 0 53500 -389.44698 -389.44698 0.084423077 0.011783613 0.16104262 0.080442996 -389.44698 0 53600 -389.44698 -389.44698 0.00011184713 0.00018704746 0.00016904741 -2.0553464e-05 -389.44698 0 53700 -389.44698 -389.44698 2.4277881e-06 3.5444092e-05 -2.3747275e-05 -4.4134535e-06 -389.44698 0 53800 -389.44698 -389.44698 7.9940138e-10 4.7041531e-09 -5.7009615e-09 3.3950125e-09 -389.44698 0 53886 -389.44698 -389.44698 1.1084104e-08 7.915061e-09 1.1021799e-08 1.4315453e-08 -389.44698 0 Loop time of 0.488733 on 1 procs for 454 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 = -389.446975301 -389.446976112 -389.446976112 Force two-norm initial, final = 0.0142922 3.0482e-11 Force max component initial, final = 0.0124206 1.72605e-11 Final line search alpha, max atom move = 1 1.72605e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43121 | 0.43121 | 0.43121 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013306 | 0.013306 | 0.013306 | 0.0 | 2.72 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.10 Other | | 0.04365 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53886 -389.44811 -389.44811 -1.8745892 -9.7594458 5.4269416 -1.2912632 -389.44811 0 53900 -389.44811 -389.44811 0.17215796 0.23104225 0.11564004 0.1697916 -389.44811 0 54000 -389.44811 -389.44811 0.0004037899 0.00022307259 -0.00028610782 0.0012744049 -389.44811 0 54024 -389.44811 -389.44811 0.0015529572 0.0012553312 0.0014725051 0.0019310354 -389.44811 0 Loop time of 0.149969 on 1 procs for 138 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 = -389.44811006 -389.448110665 -389.448110665 Force two-norm initial, final = 0.0137894 3.37093e-06 Force max component initial, final = 0.0117672 2.32829e-06 Final line search alpha, max atom move = 1 2.32829e-06 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13237 | 0.13237 | 0.13237 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040729 | 0.0040729 | 0.0040729 | 0.0 | 2.72 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.10 Other | | 0.01333 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54024 -389.44902 -389.44902 -1.5254757 -9.181902 5.7503445 -1.1448695 -389.44902 0 54100 -389.44902 -389.44902 -0.0042100399 0.010207145 -0.0026817734 -0.020155491 -389.44902 0 54112 -389.44902 -389.44902 3.9333218e-05 0.00076856814 -0.00021641812 -0.00043415036 -389.44902 0 Loop time of 0.0998559 on 1 procs for 88 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449016628 -389.449017051 -389.449017051 Force two-norm initial, final = 0.0132894 2.63928e-06 Force max component initial, final = 0.0110708 9.26689e-07 Final line search alpha, max atom move = 1 9.26689e-07 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08801 | 0.08801 | 0.08801 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027623 | 0.0027623 | 0.0027623 | 0.0 | 2.77 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.10 Other | | 0.008966 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54112 -389.44968 -389.44968 -1.1340575 -8.5774955 6.0907711 -0.91544824 -389.44968 0 54200 -389.44968 -389.44968 -0.0090982034 -0.010746428 -0.0055684425 -0.010979739 -389.44968 0 54300 -389.44968 -389.44968 9.0076556e-06 1.3472187e-05 -1.7952745e-05 3.1503526e-05 -389.44968 0 54310 -389.44968 -389.44968 2.4353322e-06 1.4684764e-06 2.6323369e-06 3.2051833e-06 -389.44968 0 Loop time of 0.205729 on 1 procs for 198 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 = -389.449678551 -389.449678825 -389.449678825 Force two-norm initial, final = 0.0128162 8.08871e-09 Force max component initial, final = 0.010342 3.86454e-09 Final line search alpha, max atom move = 1 3.86454e-09 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18166 | 0.18166 | 0.18166 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055928 | 0.0055928 | 0.0055928 | 0.0 | 2.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.10 Other | | 0.01824 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54310 -389.45008 -389.45008 -0.69939111 -7.9489698 6.4532181 -0.60242158 -389.45008 0 54400 -389.45008 -389.45008 0.0010981969 0.00086008666 0.0015290231 0.00090548078 -389.45008 0 54481 -389.45008 -389.45008 -2.8933485e-06 5.7781427e-05 -3.4333219e-05 -3.2128253e-05 -389.45008 0 Loop time of 0.193294 on 1 procs for 171 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 = -389.450079697 -389.450079861 -389.450079861 Force two-norm initial, final = 0.0123979 9.09403e-08 Force max component initial, final = 0.0095842 6.96688e-08 Final line search alpha, max atom move = 1 6.96688e-08 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1701 | 0.1701 | 0.1701 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053105 | 0.0053105 | 0.0053105 | 0.0 | 2.75 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.10 Other | | 0.01768 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54481 -389.4502 -389.4502 -0.22122967 -7.2975517 6.8353693 -0.2015066 -389.4502 0 54500 -389.4502 -389.4502 -0.026184169 -0.025815486 -0.026642027 -0.026094994 -389.4502 0 54600 -389.4502 -389.4502 -0.00016024232 0.00052231583 -0.0011384105 0.00013536768 -389.4502 0 54700 -389.4502 -389.4502 3.2698239e-06 2.368546e-06 3.1677463e-06 4.2731795e-06 -389.4502 0 54800 -389.4502 -389.4502 3.9854877e-08 7.1115715e-09 1.0609727e-07 6.3557882e-09 -389.4502 0 54847 -389.4502 -389.4502 3.1630196e-09 7.6358638e-09 -2.7636492e-09 4.6168441e-09 -389.4502 0 Loop time of 0.396946 on 1 procs for 366 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 = -389.450204307 -389.450204412 -389.450204412 Force two-norm initial, final = 0.0120613 1.13332e-11 Force max component initial, final = 0.00879877 9.20678e-12 Final line search alpha, max atom move = 1 9.20678e-12 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34984 | 0.34984 | 0.34984 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010948 | 0.010948 | 0.010948 | 0.0 | 2.76 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.09 Other | | 0.03569 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54847 -389.45 -389.45 0.50359394 1.3885918 -0.69530461 0.81749461 -389.45 0 54900 -389.45 -389.45 -0.027961902 -0.030280435 -0.027673515 -0.025931755 -389.45 0 55000 -389.45 -389.45 -0.00021134341 -0.00044180598 -3.3584185e-05 -0.00015864007 -389.45 0 55100 -389.45 -389.45 -5.9252418e-08 -4.335031e-08 -1.0087077e-07 -3.3536175e-08 -389.45 0 55200 -389.45 -389.45 2.0698178e-08 1.7222267e-08 2.5852267e-08 1.9019999e-08 -389.45 0 55216 -389.45 -389.45 -3.6743748e-09 -4.1062905e-09 -4.5180901e-09 -2.3987436e-09 -389.45 0 Loop time of 0.402487 on 1 procs for 369 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 = -389.450003346 -389.450003362 -389.450003362 Force two-norm initial, final = 0.00214661 8.4789e-12 Force max component initial, final = 0.00167425 5.44754e-12 Final line search alpha, max atom move = 1 5.44754e-12 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35483 | 0.35483 | 0.35483 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011038 | 0.011038 | 0.011038 | 0.0 | 2.74 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.09 Other | | 0.03615 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55216 -389.4494 -389.4494 1.5369669 2.2634148 -0.17292746 2.5204135 -389.4494 0 55300 -389.44941 -389.44941 0.014989196 0.012071779 0.022718628 0.010177181 -389.44941 0 55400 -389.44941 -389.44941 2.9197385e-06 2.3977032e-05 -2.3233292e-05 8.0154764e-06 -389.44941 0 55500 -389.44941 -389.44941 7.8636245e-07 9.5546149e-07 9.2772615e-07 4.7589973e-07 -389.44941 0 55590 -389.44941 -389.44941 -5.9419706e-09 -8.2230996e-09 -8.6321697e-09 -9.7064251e-10 -389.44941 0 Loop time of 0.417421 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449404965 -389.449405091 -389.449405091 Force two-norm initial, final = 0.0042279 1.57841e-11 Force max component initial, final = 0.0030389 1.0408e-11 Final line search alpha, max atom move = 1 1.0408e-11 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36756 | 0.36756 | 0.36756 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 2.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.09 Other | | 0.03772 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55590 -389.44843 -389.44843 2.5350116 3.127489 0.32313444 4.1544114 -389.44843 0 55600 -389.44843 -389.44843 0.024165953 0.15499209 -0.17403017 0.091535931 -389.44843 0 55700 -389.44843 -389.44843 -0.00088158764 0.0012811091 -0.0024131473 -0.0015127247 -389.44843 0 55800 -389.44843 -389.44843 -1.0411605e-06 -2.4577752e-05 3.292948e-05 -1.1475209e-05 -389.44843 0 55900 -389.44843 -389.44843 -3.7195782e-07 -3.0935757e-07 -4.2256992e-07 -3.8394598e-07 -389.44843 0 55984 -389.44843 -389.44843 -2.5898179e-08 -3.7164548e-08 -1.747964e-08 -2.305035e-08 -389.44843 0 Loop time of 0.423791 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 = -389.448426153 -389.448426488 -389.448426488 Force two-norm initial, final = 0.00652257 5.95485e-11 Force max component initial, final = 0.00500905 4.481e-11 Final line search alpha, max atom move = 1 4.481e-11 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37429 | 0.37429 | 0.37429 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011572 | 0.011572 | 0.011572 | 0.0 | 2.73 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.09 Other | | 0.03743 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55984 -389.44708 -389.44708 3.4963475 3.9792595 0.79357904 5.7162039 -389.44708 0 56000 -389.44709 -389.44709 0.82074849 1.7280398 -0.54458178 1.2787874 -389.44709 0 56100 -389.44709 -389.44709 0.035246984 0.027811812 0.063085661 0.014843479 -389.44709 0 56200 -389.44709 -389.44709 0.025937893 0.049378218 0.044201041 -0.01576558 -389.44709 0 56300 -389.44709 -389.44709 0.0011613324 0.0028777652 -1.3375425e-05 0.00061960742 -389.44709 0 56400 -389.44709 -389.44709 -9.2917077e-05 -0.00011045413 -6.42694e-05 -0.0001040277 -389.44709 0 56500 -389.44709 -389.44709 -5.6891645e-09 5.7112834e-08 -9.7657165e-09 -6.4414611e-08 -389.44709 0 56545 -389.44709 -389.44709 -2.63758e-10 1.6636751e-10 -1.2938509e-09 3.3620939e-10 -389.44709 0 Loop time of 0.643371 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447084462 -389.447085096 -389.447085096 Force two-norm initial, final = 0.00878932 3.37811e-12 Force max component initial, final = 0.00689215 1.56004e-12 Final line search alpha, max atom move = 1 1.56004e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56583 | 0.56583 | 0.56583 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01785 | 0.01785 | 0.01785 | 0.0 | 2.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05891 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56545 -389.4454 -389.4454 4.4181147 4.8132975 1.2360639 7.2049826 -389.4454 0 56600 -389.4454 -389.4454 0.29100252 0.17276101 0.25333209 0.44691448 -389.4454 0 56700 -389.4454 -389.4454 -7.0157158e-05 -0.0006761953 0.00048708016 -2.1356336e-05 -389.4454 0 56800 -389.4454 -389.4454 8.7077554e-07 3.5728423e-05 -5.6750336e-05 2.363424e-05 -389.4454 0 56900 -389.4454 -389.4454 -4.1024499e-07 -4.2131063e-07 -3.7497065e-07 -4.3445368e-07 -389.4454 0 57000 -389.4454 -389.4454 5.8705078e-09 8.5666301e-09 4.8272941e-09 4.2175992e-09 -389.4454 0 57006 -389.4454 -389.4454 6.2869884e-09 6.2124673e-09 6.6929709e-09 5.9555269e-09 -389.4454 0 Loop time of 0.50107 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445398038 -389.445399045 -389.445399045 Force two-norm initial, final = 0.010982 1.52767e-11 Force max component initial, final = 0.00868725 8.06998e-12 Final line search alpha, max atom move = 1 8.06998e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44188 | 0.44188 | 0.44188 | 0.0 | 88.19 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.16 Comm | 0.01357 | 0.01357 | 0.01357 | 0.0 | 2.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.09 Other | | 0.04422 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57006 -389.44339 -389.44339 5.299706 5.6271453 1.6524218 8.619551 -389.44339 0 57100 -389.44339 -389.44339 0.16004506 0.22074371 0.12289137 0.13650012 -389.44339 0 57200 -389.44339 -389.44339 0.0022640876 0.0031384215 0.0035442159 0.00010962548 -389.44339 0 57300 -389.44339 -389.44339 0.0010112921 0.0013018418 0.00060393228 0.0011281024 -389.44339 0 57400 -389.44339 -389.44339 -2.3417011e-07 -2.527544e-06 2.3386254e-06 -5.1359166e-07 -389.44339 0 57500 -389.44339 -389.44339 1.9499043e-08 2.308373e-08 1.6479757e-08 1.8933641e-08 -389.44339 0 57511 -389.44339 -389.44339 -2.7237358e-08 -5.0420892e-08 4.5034358e-09 -3.5794617e-08 -389.44339 0 Loop time of 0.544469 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443385533 -389.44338698 -389.44338698 Force two-norm initial, final = 0.0130861 7.53186e-11 Force max component initial, final = 0.0103929 6.07944e-11 Final line search alpha, max atom move = 1 6.07944e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47867 | 0.47867 | 0.47867 | 0.0 | 87.91 Neigh | 0.0024302 | 0.0024302 | 0.0024302 | 0.0 | 0.45 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 2.77 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.04767 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57511 -389.44107 -389.44107 6.1399804 6.4176669 2.0421419 9.9601324 -389.44107 0 57600 -389.44107 -389.44107 0.0042496122 -0.04810523 0.014632082 0.046221985 -389.44107 0 57700 -389.44107 -389.44107 -5.6488506e-05 -0.00018326278 -2.215316e-06 1.6012582e-05 -389.44107 0 57800 -389.44107 -389.44107 -7.8351388e-08 -9.768491e-08 2.6432219e-06 -2.7805911e-06 -389.44107 0 57900 -389.44107 -389.44107 -1.1498091e-09 -5.1025385e-09 -2.4744804e-09 4.1275917e-09 -389.44107 0 57969 -389.44107 -389.44107 1.1042914e-09 2.3119265e-09 2.0097254e-09 -1.0087778e-09 -389.44107 0 Loop time of 0.508544 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 = -389.441066052 -389.441067992 -389.441067992 Force two-norm initial, final = 0.0150953 5.48879e-12 Force max component initial, final = 0.0120094 2.7876e-12 Final line search alpha, max atom move = 1 2.7876e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44724 | 0.44724 | 0.44724 | 0.0 | 87.95 Neigh | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.31 Comm | 0.013954 | 0.013954 | 0.013954 | 0.0 | 2.74 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.04517 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57969 -389.43846 -389.43846 6.9369637 7.182693 2.4039233 11.224275 -389.43846 0 58000 -389.43846 -389.43846 0.43680011 0.3974473 0.47488894 0.43806409 -389.43846 0 58100 -389.43846 -389.43846 0.0072707591 0.018876766 0.011465945 -0.0085304338 -389.43846 0 58140 -389.43846 -389.43846 0.0031465212 0.0041483443 -0.0026381401 0.0079293593 -389.43846 0 Loop time of 0.181907 on 1 procs for 171 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 = -389.438459065 -389.438461544 -389.438461544 Force two-norm initial, final = 0.0170033 1.13931e-05 Force max component initial, final = 0.0135337 9.56085e-06 Final line search alpha, max atom move = 1 9.56085e-06 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15854 | 0.15854 | 0.15854 | 0.0 | 87.16 Neigh | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 1.33 Comm | 0.0050492 | 0.0050492 | 0.0050492 | 0.0 | 2.78 Output | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.02 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.10 Other | | 0.01568 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58140 -389.43558 -389.43558 7.6926892 7.9220764 2.7361563 12.419835 -389.43558 0 58200 -389.43559 -389.43559 0.017419622 -0.0069892265 0.031638815 0.027609279 -389.43559 0 58300 -389.43559 -389.43559 0.00031898542 0.0019845705 -0.0019908975 0.00096328331 -389.43559 0 58400 -389.43559 -389.43559 2.198148e-06 6.1139364e-06 -5.582875e-06 6.0633825e-06 -389.43559 0 58488 -389.43559 -389.43559 2.3375987e-07 2.3644148e-07 1.1865614e-07 3.4618198e-07 -389.43559 0 Loop time of 0.386883 on 1 procs for 348 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 = -389.435584353 -389.435587405 -389.435587405 Force two-norm initial, final = 0.0188162 5.32426e-10 Force max component initial, final = 0.0149754 4.17414e-10 Final line search alpha, max atom move = 1 4.17414e-10 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33848 | 0.33848 | 0.33848 | 0.0 | 87.49 Neigh | 0.0027902 | 0.0027902 | 0.0027902 | 0.0 | 0.72 Comm | 0.010704 | 0.010704 | 0.010704 | 0.0 | 2.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.09 Other | | 0.03448 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58488 -389.43246 -389.43246 8.3950634 8.6205067 3.0455352 13.519148 -389.43246 0 58500 -389.43246 -389.43246 0.071604211 0.75618557 0.037351109 -0.57872404 -389.43246 0 58600 -389.43247 -389.43247 0.3156465 0.27006482 0.16847361 0.50840108 -389.43247 0 58700 -389.43247 -389.43247 0.23220228 0.410197 0.047179481 0.23923037 -389.43247 0 58800 -389.43247 -389.43247 0.11303645 0.23226109 -0.10415893 0.21100719 -389.43247 0 58900 -389.43247 -389.43247 0.030444662 0.04996947 0.011740651 0.029623865 -389.43247 0 59000 -389.43247 -389.43247 3.4845814e-05 3.3787533e-05 2.7634135e-06 6.7986497e-05 -389.43247 0 59100 -389.43247 -389.43247 1.5633774e-05 3.1991616e-06 3.1064762e-05 1.2637399e-05 -389.43247 0 59200 -389.43247 -389.43247 -6.5845492e-09 9.1473905e-09 -2.5443103e-08 -3.4579348e-09 -389.43247 0 59212 -389.43247 -389.43247 9.0232542e-10 -4.844407e-08 3.2052442e-08 1.9098604e-08 -389.43247 0 Loop time of 0.788229 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432461924 -389.432465574 -389.432465574 Force two-norm initial, final = 0.0204988 8.8289e-11 Force max component initial, final = 0.0163011 5.84131e-11 Final line search alpha, max atom move = 1 5.84131e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69123 | 0.69123 | 0.69123 | 0.0 | 87.69 Neigh | 0.0048096 | 0.0048096 | 0.0048096 | 0.0 | 0.61 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 2.76 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Other | | 0.06948 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59212 -389.42911 -389.42911 9.0537875 9.2877446 3.3249959 14.548622 -389.42911 0 59300 -389.42912 -389.42912 -0.092353924 -0.10328201 -0.061239876 -0.11253988 -389.42912 0 59400 -389.42912 -389.42912 -0.0036267861 -0.003548779 -0.0038881724 -0.0034434068 -389.42912 0 59500 -389.42912 -389.42912 -0.00039350436 -0.0008538887 -7.0810072e-05 -0.00025581431 -389.42912 0 59600 -389.42912 -389.42912 -2.2019768e-08 1.9015838e-07 -2.8869043e-07 3.2472748e-08 -389.42912 0 59700 -389.42912 -389.42912 -2.753094e-08 -3.7245722e-08 -4.3192267e-08 -2.1548295e-09 -389.42912 0 59769 -389.42912 -389.42912 1.6716026e-09 -2.4534025e-09 9.7583317e-09 -2.2901213e-09 -389.42912 0 Loop time of 0.628048 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429111958 -389.429116221 -389.429116221 Force two-norm initial, final = 0.0220809 1.33977e-11 Force max component initial, final = 0.0175426 1.17667e-11 Final line search alpha, max atom move = 1 1.17667e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55033 | 0.55033 | 0.55033 | 0.0 | 87.63 Neigh | 0.0034447 | 0.0034447 | 0.0034447 | 0.0 | 0.55 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 2.78 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05617 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59769 -389.42555 -389.42555 9.6646199 9.9175315 3.5774658 15.498862 -389.42555 0 59800 -389.42556 -389.42556 0.19839967 0.20137042 0.44766309 -0.053834504 -389.42556 0 59900 -389.42556 -389.42556 -0.04982529 0.10894239 0.010726844 -0.26914511 -389.42556 0 60000 -389.42556 -389.42556 0.089085879 0.063990105 0.20365082 -0.00038328911 -389.42556 0 60100 -389.42556 -389.42556 -0.056612801 -0.073310194 -0.038048897 -0.058479311 -389.42556 0 60200 -389.42556 -389.42556 1.884403e-05 4.1820823e-05 -5.0042642e-05 6.475391e-05 -389.42556 0 60300 -389.42556 -389.42556 -4.1825164e-09 2.76657e-08 2.2917155e-08 -6.3130404e-08 -389.42556 0 60400 -389.42556 -389.42556 2.3554753e-09 -6.1410266e-09 -4.7799532e-10 1.3685448e-08 -389.42556 0 60403 -389.42556 -389.42556 -4.049336e-09 -6.0595476e-09 -4.7897042e-09 -1.2987562e-09 -389.42556 0 Loop time of 0.682047 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 = -389.425554724 -389.425559608 -389.425559608 Force two-norm initial, final = 0.02355 1.03044e-11 Force max component initial, final = 0.0186886 7.30669e-12 Final line search alpha, max atom move = 1 7.30669e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59831 | 0.59831 | 0.59831 | 0.0 | 87.72 Neigh | 0.0037014 | 0.0037014 | 0.0037014 | 0.0 | 0.54 Comm | 0.018922 | 0.018922 | 0.018922 | 0.0 | 2.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.09 Other | | 0.06032 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60403 -389.42181 -389.42181 10.223901 10.505482 3.8009361 16.365286 -389.42181 0 60500 -389.42182 -389.42182 0.0040682637 0.0054027418 0.0051936379 0.0016084115 -389.42182 0 60600 -389.42182 -389.42182 -0.00037764342 -0.00023590994 -0.00011919829 -0.00077782203 -389.42182 0 60700 -389.42182 -389.42182 6.7896484e-07 8.1547604e-07 1.0269934e-06 1.9442507e-07 -389.42182 0 60800 -389.42182 -389.42182 -3.4210816e-09 -1.5189974e-08 2.6745085e-09 2.2522206e-09 -389.42182 0 60869 -389.42182 -389.42182 2.3350625e-09 -1.5085393e-09 5.4926571e-09 3.0210696e-09 -389.42182 0 Loop time of 0.497306 on 1 procs for 466 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 = -389.421810529 -389.42181603 -389.42181603 Force two-norm initial, final = 0.0248983 8.67943e-12 Force max component initial, final = 0.0197336 6.62332e-12 Final line search alpha, max atom move = 1 6.62332e-12 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43739 | 0.43739 | 0.43739 | 0.0 | 87.95 Neigh | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.49 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 2.74 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.04328 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60869 -389.4179 -389.4179 10.733104 11.050084 3.9976439 17.151584 -389.4179 0 60900 -389.41791 -389.41791 0.38486389 0.36117162 0.37986933 0.41355072 -389.41791 0 61000 -389.41791 -389.41791 -0.024696214 -0.050652902 0.02513821 -0.048573948 -389.41791 0 61100 -389.41791 -389.41791 -2.8388785e-06 -0.00069900243 0.00049498249 0.0001955033 -389.41791 0 61200 -389.41791 -389.41791 7.9671947e-07 1.3800808e-06 1.2257376e-06 -2.1566003e-07 -389.41791 0 61289 -389.41791 -389.41791 5.2991859e-08 6.3883729e-08 -3.8887965e-09 9.8980646e-08 -389.41791 0 Loop time of 0.45803 on 1 procs for 420 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417899635 -389.417905745 -389.417905745 Force two-norm initial, final = 0.0261293 1.65393e-10 Force max component initial, final = 0.0206821 1.19355e-10 Final line search alpha, max atom move = 1 1.19355e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40109 | 0.40109 | 0.40109 | 0.0 | 87.57 Neigh | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.80 Comm | 0.012605 | 0.012605 | 0.012605 | 0.0 | 2.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.09 Other | | 0.04017 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61289 -389.41384 -389.41384 11.188609 11.547218 4.1655709 17.853039 -389.41384 0 61300 -389.41385 -389.41385 1.0917832 -1.9568172 0.56036336 4.6718035 -389.41385 0 61400 -389.41385 -389.41385 0.35991413 0.25922084 0.4779746 0.34254697 -389.41385 0 61495 -389.41385 -389.41385 -0.0089267315 -0.021803565 0.0034884656 -0.0084650956 -389.41385 0 Loop time of 0.23537 on 1 procs for 206 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 = -389.413842213 -389.413848912 -389.413848912 Force two-norm initial, final = 0.027235 4.1542e-05 Force max component initial, final = 0.0215282 2.62922e-05 Final line search alpha, max atom move = 1 2.62922e-05 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20387 | 0.20387 | 0.20387 | 0.0 | 86.62 Neigh | 0.003788 | 0.003788 | 0.003788 | 0.0 | 1.61 Comm | 0.0065534 | 0.0065534 | 0.0065534 | 0.0 | 2.78 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.09 Other | | 0.02089 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61495 -389.40966 -389.40966 11.582303 11.973501 4.3103045 18.463103 -389.40966 0 61500 -389.40966 -389.40966 -21.489875 -19.357103 -23.80016 -21.312363 -389.40966 0 61600 -389.40967 -389.40967 0.0062068238 0.018106667 0.0011864539 -0.00067264975 -389.40967 0 61700 -389.40967 -389.40967 0.010510269 0.0078661442 0.013876874 0.0097877877 -389.40967 0 61800 -389.40967 -389.40967 0.00031672423 0.0013167499 -0.00084455401 0.00047797682 -389.40967 0 61900 -389.40967 -389.40967 -7.6856724e-06 -2.7301548e-06 -3.5739738e-06 -1.6752889e-05 -389.40967 0 61959 -389.40967 -389.40967 -3.4748789e-09 -2.1979065e-08 -3.1238529e-09 1.4678281e-08 -389.40967 0 Loop time of 0.503117 on 1 procs for 464 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40965825 -389.409665527 -389.409665527 Force two-norm initial, final = 0.0281955 3.88179e-11 Force max component initial, final = 0.0222642 2.65042e-11 Final line search alpha, max atom move = 1 2.65042e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44014 | 0.44014 | 0.44014 | 0.0 | 87.48 Neigh | 0.0036583 | 0.0036583 | 0.0036583 | 0.0 | 0.73 Comm | 0.0141 | 0.0141 | 0.0141 | 0.0 | 2.80 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.09 Other | | 0.04464 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61959 -389.40537 -389.40537 11.938305 12.390683 4.4200711 19.00416 -389.40537 0 62000 -389.40538 -389.40538 3.6305183 2.7617173 2.9188409 5.2109968 -389.40538 0 62100 -389.40538 -389.40538 -0.0061833794 -0.015195466 0.011968354 -0.015323027 -389.40538 0 62200 -389.40538 -389.40538 0.00031569708 0.00029554651 0.00028684843 0.00036469629 -389.40538 0 62276 -389.40538 -389.40538 -1.6212503e-07 6.948461e-07 -3.5125157e-06 2.3312945e-06 -389.40538 0 Loop time of 0.333938 on 1 procs for 317 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 = -389.405367566 -389.405375362 -389.405375362 Force two-norm initial, final = 0.02907 2.84023e-08 Force max component initial, final = 0.022917 5.8975e-09 Final line search alpha, max atom move = 1 5.8975e-09 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29022 | 0.29022 | 0.29022 | 0.0 | 86.91 Neigh | 0.0055227 | 0.0055227 | 0.0055227 | 0.0 | 1.65 Comm | 0.0092788 | 0.0092788 | 0.0092788 | 0.0 | 2.78 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.09 Other | | 0.02855 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62276 -389.40099 -389.40099 12.232395 12.73665 4.5048194 19.455715 -389.40099 0 62300 -389.401 -389.401 1.416567 0.73124857 1.9148808 1.6035717 -389.401 0 62400 -389.401 -389.401 0.0014371979 0.0014625649 -0.010184036 0.013033065 -389.401 0 62500 -389.401 -389.401 0.00142653 0.0010198755 0.00731146 -0.0040517453 -389.401 0 62600 -389.401 -389.401 -0.0036459213 -0.0032563405 -0.0023515741 -0.0053298494 -389.401 0 62700 -389.401 -389.401 -6.8299981e-06 -6.7346956e-06 -6.4387604e-06 -7.3165384e-06 -389.401 0 62800 -389.401 -389.401 3.7021486e-09 -1.2307397e-07 1.2462142e-07 9.5589965e-09 -389.401 0 62897 -389.401 -389.401 -2.4001323e-10 -7.4682342e-10 4.034394e-10 -3.7665568e-10 -389.401 0 Loop time of 0.668102 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400989606 -389.400997896 -389.400997896 Force two-norm initial, final = 0.0298004 3.47839e-12 Force max component initial, final = 0.023462 9.00612e-13 Final line search alpha, max atom move = 1 9.00612e-13 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58571 | 0.58571 | 0.58571 | 0.0 | 87.67 Neigh | 0.0050895 | 0.0050895 | 0.0050895 | 0.0 | 0.76 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 2.74 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.10 Other | | 0.0582 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 62897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62897 -389.39654 -389.39654 12.47796 13.036391 4.5624355 19.835053 -389.39654 0 62900 -389.39654 -389.39654 20.991741 19.671117 21.134241 22.169865 -389.39654 0 63000 -389.39655 -389.39655 -0.00012212721 0.0065469801 0.0050629156 -0.011976277 -389.39655 0 63100 -389.39655 -389.39655 0.00034381279 -0.0061962722 0.0010175989 0.0062101116 -389.39655 0 63130 -389.39655 -389.39655 -0.0052520467 -0.0070289382 -0.0037438784 -0.0049833234 -389.39655 0 Loop time of 0.260815 on 1 procs for 233 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 = -389.396543496 -389.396552239 -389.396552239 Force two-norm initial, final = 0.0304194 1.14168e-05 Force max component initial, final = 0.0239198 8.47651e-06 Final line search alpha, max atom move = 1 8.47651e-06 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22374 | 0.22374 | 0.22374 | 0.0 | 85.78 Neigh | 0.0069549 | 0.0069549 | 0.0069549 | 0.0 | 2.67 Comm | 0.0074897 | 0.0074897 | 0.0074897 | 0.0 | 2.87 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.09 Other | | 0.02231 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 63130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63130 -389.39205 -389.39205 12.667652 13.280436 4.587627 20.134892 -389.39205 0 63200 -389.39206 -389.39206 -0.13944752 -0.14458284 -0.24463783 -0.02912188 -389.39206 0 63300 -389.39206 -389.39206 -0.093916157 -0.01428287 -0.17856975 -0.088895847 -389.39206 0 63400 -389.39206 -389.39206 -0.0060878518 0.0038487193 -0.0054788798 -0.016633395 -389.39206 0 63500 -389.39206 -389.39206 -4.8592627e-05 -5.7671932e-05 -4.2845512e-05 -4.5260438e-05 -389.39206 0 63600 -389.39206 -389.39206 1.4103384e-07 1.4436125e-06 -1.0947579e-06 7.4246964e-08 -389.39206 0 63700 -389.39206 -389.39206 -3.7420626e-09 -8.1393633e-09 -1.0641661e-09 -2.0226583e-09 -389.39206 0 63800 -389.39206 -389.39206 9.6320263e-09 1.1642101e-08 6.7706901e-09 1.0483288e-08 -389.39206 0 63900 -389.39206 -389.39206 1.4495321e-09 -5.2498725e-10 2.5016163e-09 2.3719672e-09 -389.39206 0 63947 -389.39206 -389.39206 -1.0677702e-09 -1.9040539e-09 -1.6395993e-09 3.4034266e-10 -389.39206 0 Loop time of 0.926547 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 = -389.392047906 -389.392057054 -389.392057054 Force two-norm initial, final = 0.0309127 3.51938e-12 Force max component initial, final = 0.0242818 2.29622e-12 Final line search alpha, max atom move = 1 2.29622e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81098 | 0.81098 | 0.81098 | 0.0 | 87.53 Neigh | 0.0060594 | 0.0060594 | 0.0060594 | 0.0 | 0.65 Comm | 0.025489 | 0.025489 | 0.025489 | 0.0 | 2.75 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.09 Other | | 0.08297 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 63947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63947 -389.38752 -389.38752 12.815337 13.48699 4.5921345 20.366887 -389.38752 0 64000 -389.38753 -389.38753 1.0038965 0.032041259 2.4071243 0.5725239 -389.38753 0 64100 -389.38753 -389.38753 0.44062901 0.49162917 0.66139089 0.16886698 -389.38753 0 64200 -389.38753 -389.38753 0.37482156 0.37876433 0.80912224 -0.063421902 -389.38753 0 64300 -389.38753 -389.38753 0.14473839 -0.26832448 0.43225283 0.27028682 -389.38753 0 64346 -389.38753 -389.38753 0.001413175 -0.0032373307 0.0045190161 0.0029578395 -389.38753 0 Loop time of 0.441016 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387521016 -389.387530519 -389.387530519 Force two-norm initial, final = 0.0313055 1.45574e-05 Force max component initial, final = 0.024562 5.45001e-06 Final line search alpha, max atom move = 1 5.45001e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38519 | 0.38519 | 0.38519 | 0.0 | 87.34 Neigh | 0.0048568 | 0.0048568 | 0.0048568 | 0.0 | 1.10 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 2.74 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.09 Other | | 0.03839 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 64346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64346 -389.38298 -389.38298 12.907035 13.626082 4.5709861 20.524036 -389.38298 0 64400 -389.38299 -389.38299 1.2939526 0.79649824 1.4819568 1.6034028 -389.38299 0 64500 -389.38299 -389.38299 -0.14299253 -0.27537659 -0.21074257 0.057141571 -389.38299 0 64600 -389.38299 -389.38299 0.00058474392 -0.093754932 -0.0075507109 0.10305988 -389.38299 0 64650 -389.38299 -389.38299 -0.038563507 -0.044452259 -0.004989426 -0.066248837 -389.38299 0 Loop time of 0.341952 on 1 procs for 304 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 = -389.382980447 -389.382990256 -389.382990256 Force two-norm initial, final = 0.0315724 0.000121961 Force max component initial, final = 0.024752 7.98961e-05 Final line search alpha, max atom move = 1 7.98961e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29434 | 0.29434 | 0.29434 | 0.0 | 86.08 Neigh | 0.0073977 | 0.0073977 | 0.0073977 | 0.0 | 2.16 Comm | 0.0097826 | 0.0097826 | 0.0097826 | 0.0 | 2.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.09 Other | | 0.03006 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 64650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64650 -389.37844 -389.37844 12.899638 13.668465 4.5057357 20.524713 -389.37844 0 64700 -389.37845 -389.37845 -0.22612512 -1.7422088 -0.082173097 1.1460065 -389.37845 0 64800 -389.37845 -389.37845 -0.23199232 -0.20768231 0.031383896 -0.51967854 -389.37845 0 64900 -389.37845 -389.37845 0.18757022 0.30472519 0.076229378 0.1817561 -389.37845 0 65000 -389.37845 -389.37845 0.0029932647 -0.09788394 0.060427072 0.046436662 -389.37845 0 65067 -389.37845 -389.37845 -0.00043678359 0.0043155478 0.00034811269 -0.0059740113 -389.37845 0 Loop time of 0.479782 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378443216 -389.378453347 -389.378453347 Force two-norm initial, final = 0.0316105 1.00003e-05 Force max component initial, final = 0.0247533 7.20479e-06 Final line search alpha, max atom move = 1 7.20479e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41638 | 0.41638 | 0.41638 | 0.0 | 86.79 Neigh | 0.0061548 | 0.0061548 | 0.0061548 | 0.0 | 1.28 Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 2.82 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.10 Other | | 0.04317 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 65067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65067 -389.37393 -389.37393 12.915721 13.741106 4.4256455 20.580412 -389.37393 0 65100 -389.37394 -389.37394 1.1443884 1.3409347 1.0930935 0.99913687 -389.37394 0 65200 -389.37394 -389.37394 0.011736567 -0.012548338 -0.046652533 0.094410571 -389.37394 0 65300 -389.37394 -389.37394 0.00012211985 -0.00094933314 0.0015688435 -0.00025315087 -389.37394 0 65400 -389.37394 -389.37394 8.0453959e-07 3.9547713e-06 -2.5831292e-07 -1.2828396e-06 -389.37394 0 65409 -389.37394 -389.37394 -2.0612796e-06 -1.5954913e-06 -2.1895804e-06 -2.398767e-06 -389.37394 0 Loop time of 0.386236 on 1 procs for 342 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 = -389.373925964 -389.37393619 -389.37393619 Force two-norm initial, final = 0.0317115 1.96615e-08 Force max component initial, final = 0.0248209 3.83229e-09 Final line search alpha, max atom move = 1 3.83229e-09 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33312 | 0.33312 | 0.33312 | 0.0 | 86.25 Neigh | 0.0073736 | 0.0073736 | 0.0073736 | 0.0 | 1.91 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 2.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.09 Other | | 0.03415 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 65409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65409 -389.36944 -389.36944 12.835887 13.693353 4.3126212 20.501686 -389.36944 0 65500 -389.36945 -389.36945 0.13489701 0.1535967 0.12859701 0.12249732 -389.36945 0 65600 -389.36945 -389.36945 -0.0014413645 0.0018850519 -0.011648464 0.0054393184 -389.36945 0 65700 -389.36945 -389.36945 -0.00051728549 -0.00057413567 -0.00020717245 -0.00077054834 -389.36945 0 65800 -389.36945 -389.36945 -3.2327089e-05 -2.9206784e-05 -3.1296593e-05 -3.6477889e-05 -389.36945 0 65900 -389.36945 -389.36945 -1.4933554e-08 -4.0577203e-08 4.9183764e-08 -5.3407224e-08 -389.36945 0 65920 -389.36945 -389.36945 -1.9524472e-08 -6.6767245e-09 -2.8572241e-08 -2.3324451e-08 -389.36945 0 Loop time of 0.593731 on 1 procs for 511 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 = -389.369444219 -389.369454555 -389.369454555 Force two-norm initial, final = 0.0315935 4.9491e-11 Force max component initial, final = 0.0247264 3.44612e-11 Final line search alpha, max atom move = 1 3.44612e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51536 | 0.51536 | 0.51536 | 0.0 | 86.80 Neigh | 0.0070953 | 0.0070953 | 0.0070953 | 0.0 | 1.20 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.82 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.05385 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 65920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65920 -389.36501 -389.36501 12.69561 13.582166 4.170138 20.334527 -389.36501 0 66000 -389.36502 -389.36502 -0.60436963 -0.66665025 -1.0850329 -0.061425763 -389.36502 0 66100 -389.36502 -389.36502 -0.26838593 -0.37547982 -0.63347525 0.20379727 -389.36502 0 66200 -389.36502 -389.36502 -0.14701122 0.020684167 -0.40693112 -0.05478672 -389.36502 0 66300 -389.36502 -389.36502 -0.0031311023 -0.086775315 0.11392583 -0.036543825 -389.36502 0 66400 -389.36502 -389.36502 6.7912821e-05 7.399825e-05 7.4626366e-05 5.5113848e-05 -389.36502 0 66500 -389.36502 -389.36502 2.3818792e-06 2.3392011e-06 2.6525927e-06 2.1538439e-06 -389.36502 0 66542 -389.36502 -389.36502 7.5833977e-08 1.0832156e-07 5.6522722e-08 6.2657647e-08 -389.36502 0 Loop time of 0.704836 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 = -389.365013119 -389.365023503 -389.365023503 Force two-norm initial, final = 0.0313388 1.6588e-10 Force max component initial, final = 0.0245253 1.30646e-10 Final line search alpha, max atom move = 1 1.30646e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61624 | 0.61624 | 0.61624 | 0.0 | 87.43 Neigh | 0.0049167 | 0.0049167 | 0.0049167 | 0.0 | 0.70 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 2.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.10 Other | | 0.06307 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 66542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66542 -389.36065 -389.36065 12.494518 13.399337 3.9978925 20.086325 -389.36065 0 66600 -389.36066 -389.36066 -0.018019148 0.10535272 -0.073815415 -0.085594746 -389.36066 0 66700 -389.36066 -389.36066 0.025577174 0.018667807 0.025311833 0.032751881 -389.36066 0 66800 -389.36066 -389.36066 0.00020699198 0.0011048445 0.00029758028 -0.00078144883 -389.36066 0 66815 -389.36066 -389.36066 0.00015573454 -0.00017535834 0.00015641609 0.00048614588 -389.36066 0 Loop time of 0.300152 on 1 procs for 273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360646994 -389.360657362 -389.360657362 Force two-norm initial, final = 0.0309491 7.53635e-07 Force max component initial, final = 0.0242264 5.86346e-07 Final line search alpha, max atom move = 1 5.86346e-07 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25916 | 0.25916 | 0.25916 | 0.0 | 86.34 Neigh | 0.0060835 | 0.0060835 | 0.0060835 | 0.0 | 2.03 Comm | 0.0084682 | 0.0084682 | 0.0084682 | 0.0 | 2.82 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.09 Other | | 0.02609 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 66815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66815 -389.35636 -389.35636 12.232575 13.143595 3.7968878 19.757243 -389.35636 0 66900 -389.35637 -389.35637 -0.11001207 -0.0535499 -0.067322841 -0.20916347 -389.35637 0 67000 -389.35637 -389.35637 0.0027091002 0.0031518778 -0.0026084985 0.0075839215 -389.35637 0 67100 -389.35637 -389.35637 -0.00010619313 -2.3949103e-05 -1.7281677e-05 -0.00027734862 -389.35637 0 67145 -389.35637 -389.35637 6.0567404e-06 7.9212502e-06 5.5666046e-06 4.6823664e-06 -389.35637 0 Loop time of 0.374784 on 1 procs for 330 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 = -389.356359411 -389.356369698 -389.356369698 Force two-norm initial, final = 0.0304249 1.7126e-08 Force max component initial, final = 0.0238299 9.55414e-09 Final line search alpha, max atom move = 1 9.55414e-09 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32467 | 0.32467 | 0.32467 | 0.0 | 86.63 Neigh | 0.0064244 | 0.0064244 | 0.0064244 | 0.0 | 1.71 Comm | 0.010494 | 0.010494 | 0.010494 | 0.0 | 2.80 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.09 Other | | 0.03277 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 67145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67145 -389.35216 -389.35216 11.918998 12.826991 3.579735 19.350268 -389.35216 0 67200 -389.35217 -389.35217 -0.078809132 -0.28566785 0.43688895 -0.38764849 -389.35217 0 67300 -389.35217 -389.35217 -0.07410932 -0.092287849 -0.12571801 -0.0043220961 -389.35217 0 67400 -389.35217 -389.35217 -0.00030895841 -0.0002027024 -0.00017317136 -0.00055100147 -389.35217 0 67472 -389.35217 -389.35217 -2.0791182e-06 8.9459291e-05 1.8299537e-05 -0.00011399618 -389.35217 0 Loop time of 0.382378 on 1 procs for 327 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 = -389.352163177 -389.352173323 -389.352173323 Force two-norm initial, final = 0.0297796 2.73557e-07 Force max component initial, final = 0.0233394 1.37497e-07 Final line search alpha, max atom move = 1 1.37497e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33112 | 0.33112 | 0.33112 | 0.0 | 86.60 Neigh | 0.0056245 | 0.0056245 | 0.0056245 | 0.0 | 1.47 Comm | 0.010894 | 0.010894 | 0.010894 | 0.0 | 2.85 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.09 Other | | 0.03431 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 67472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67472 -389.34807 -389.34807 11.56444 12.463279 3.3591244 18.870916 -389.34807 0 67500 -389.34808 -389.34808 -0.4506023 -0.52521037 -0.71383275 -0.11276378 -389.34808 0 67600 -389.34808 -389.34808 -0.20504378 -0.17903478 -0.17413836 -0.26195821 -389.34808 0 67700 -389.34808 -389.34808 -0.07021845 -0.037600913 -0.089517587 -0.083536851 -389.34808 0 67800 -389.34808 -389.34808 -0.079456952 -0.20333193 -0.048639197 0.013600266 -389.34808 0 67900 -389.34808 -389.34808 0.013927437 0.021444548 0.0078203953 0.012517367 -389.34808 0 68000 -389.34808 -389.34808 4.1332754e-05 5.7666745e-05 3.0568095e-05 3.5763423e-05 -389.34808 0 68100 -389.34808 -389.34808 1.3177808e-08 4.7756883e-08 -1.6668689e-08 8.4452286e-09 -389.34808 0 68200 -389.34808 -389.34808 -6.7721609e-09 -2.7461376e-08 -1.8968514e-08 2.6113407e-08 -389.34808 0 68235 -389.34808 -389.34808 1.620505e-08 5.9370506e-09 2.7336836e-08 1.5341263e-08 -389.34808 0 Loop time of 0.859255 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348070415 -389.348080366 -389.348080366 Force two-norm initial, final = 0.0290303 3.91727e-11 Force max component initial, final = 0.0227617 3.29741e-11 Final line search alpha, max atom move = 1 3.29741e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75059 | 0.75059 | 0.75059 | 0.0 | 87.35 Neigh | 0.0069923 | 0.0069923 | 0.0069923 | 0.0 | 0.81 Comm | 0.024087 | 0.024087 | 0.024087 | 0.0 | 2.80 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.09 Other | | 0.07662 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68235 -389.34409 -389.34409 11.179061 12.062439 3.1399611 18.334782 -389.34409 0 68300 -389.3441 -389.3441 0.81293286 0.92408007 0.70879772 0.80592079 -389.3441 0 68400 -389.3441 -389.3441 0.077634637 0.015007361 0.054794112 0.16310244 -389.3441 0 68500 -389.3441 -389.3441 0.34019815 0.3756939 0.21969728 0.42520328 -389.3441 0 68600 -389.3441 -389.3441 0.054279634 0.057460037 0.066829662 0.038549203 -389.3441 0 68700 -389.3441 -389.3441 2.5474483e-05 -5.4043251e-05 4.6563706e-05 8.3902995e-05 -389.3441 0 68800 -389.3441 -389.3441 1.17512e-05 8.6593233e-06 1.2134339e-05 1.4459937e-05 -389.3441 0 68900 -389.3441 -389.3441 2.9299244e-07 3.5682248e-07 7.6540187e-07 -2.4324704e-07 -389.3441 0 68986 -389.3441 -389.3441 2.0808452e-09 1.668813e-10 2.6546868e-09 3.4209677e-09 -389.3441 0 Loop time of 0.827264 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344092602 -389.344102316 -389.344102316 Force two-norm initial, final = 0.0281999 7.28173e-12 Force max component initial, final = 0.0221154 4.12635e-12 Final line search alpha, max atom move = 1 4.12635e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72576 | 0.72576 | 0.72576 | 0.0 | 87.73 Neigh | 0.0042088 | 0.0042088 | 0.0042088 | 0.0 | 0.51 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 2.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.07354 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68986 -389.34024 -389.34024 10.765995 11.627033 2.9247246 17.746228 -389.34024 0 69000 -389.34025 -389.34025 -1.0305131 -2.7742544 0.74399655 -1.0612813 -389.34025 0 69100 -389.34025 -389.34025 -0.39446345 -0.93727418 -0.014880677 -0.23123551 -389.34025 0 69200 -389.34025 -389.34025 -0.05799782 -0.069835049 -0.044863241 -0.059295171 -389.34025 0 69300 -389.34025 -389.34025 -0.023239878 -0.090001491 0.036340134 -0.016058278 -389.34025 0 69400 -389.34025 -389.34025 0.00011432211 -0.00032785772 0.00073297713 -6.2153089e-05 -389.34025 0 69500 -389.34025 -389.34025 -2.641502e-07 -9.7816654e-07 -1.7259838e-06 1.9116998e-06 -389.34025 0 69600 -389.34025 -389.34025 -3.6065664e-09 -4.092696e-09 -5.2900356e-09 -1.4369674e-09 -389.34025 0 69649 -389.34025 -389.34025 9.1632509e-10 1.1342751e-09 5.0354494e-10 1.1111552e-09 -389.34025 0 Loop time of 0.752082 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340240628 -389.340250067 -389.340250067 Force two-norm initial, final = 0.0272947 3.78379e-12 Force max component initial, final = 0.0214058 1.36819e-12 Final line search alpha, max atom move = 1 1.36819e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65794 | 0.65794 | 0.65794 | 0.0 | 87.48 Neigh | 0.0053864 | 0.0053864 | 0.0053864 | 0.0 | 0.72 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.77 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.06704 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69649 -389.33652 -389.33652 10.326643 11.158207 2.7140942 17.107627 -389.33652 0 69700 -389.33653 -389.33653 0.019239244 0.0085978381 -0.021543768 0.070663663 -389.33653 0 69800 -389.33653 -389.33653 -0.061961975 -0.083245723 -0.053875593 -0.04876461 -389.33653 0 69900 -389.33653 -389.33653 -0.044731573 -0.032217906 -0.050209211 -0.051767603 -389.33653 0 70000 -389.33653 -389.33653 0.0051885502 0.0058815408 0.0049332486 0.0047508613 -389.33653 0 70057 -389.33653 -389.33653 0.00059845531 0.00064957007 0.00054717304 0.00059862283 -389.33653 0 Loop time of 0.475749 on 1 procs for 408 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336524788 -389.336533917 -389.336533917 Force two-norm initial, final = 0.0263187 1.25498e-06 Force max component initial, final = 0.0206358 7.83538e-07 Final line search alpha, max atom move = 1 7.83538e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41509 | 0.41509 | 0.41509 | 0.0 | 87.25 Neigh | 0.0042596 | 0.0042596 | 0.0042596 | 0.0 | 0.90 Comm | 0.013284 | 0.013284 | 0.013284 | 0.0 | 2.79 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.10 Other | | 0.04258 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70057 -389.33295 -389.33295 9.8645056 10.659015 2.5093072 16.425194 -389.33295 0 70100 -389.33296 -389.33296 0.11983916 0.15899377 0.14593135 0.054592371 -389.33296 0 70200 -389.33296 -389.33296 -0.0024661265 -0.046382032 0.076640132 -0.037656479 -389.33296 0 70208 -389.33296 -389.33296 0.0050083883 0.002636257 0.0073079168 0.0050809909 -389.33296 0 Loop time of 0.175405 on 1 procs for 151 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 = -389.332954781 -389.332963574 -389.332963574 Force two-norm initial, final = 0.0252809 2.19116e-05 Force max component initial, final = 0.019813 8.81546e-06 Final line search alpha, max atom move = 1 8.81546e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15106 | 0.15106 | 0.15106 | 0.0 | 86.12 Neigh | 0.0037742 | 0.0037742 | 0.0037742 | 0.0 | 2.15 Comm | 0.0049701 | 0.0049701 | 0.0049701 | 0.0 | 2.83 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.09 Other | | 0.01541 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 70208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70208 -389.32954 -389.32954 9.3825643 10.129682 2.3161457 15.701865 -389.32954 0 70300 -389.32955 -389.32955 -0.0070287882 -0.009567347 -0.022902834 0.011383817 -389.32955 0 70400 -389.32955 -389.32955 0.0052117979 0.013476136 -0.011424265 0.013583522 -389.32955 0 70500 -389.32955 -389.32955 0.00048182014 0.00068431653 0.00034892147 0.00041222241 -389.32955 0 70600 -389.32955 -389.32955 4.6390162e-05 5.1950181e-05 3.9306409e-05 4.7913897e-05 -389.32955 0 70700 -389.32955 -389.32955 -1.2496581e-08 -3.685236e-09 -1.7617506e-08 -1.6187001e-08 -389.32955 0 70787 -389.32955 -389.32955 2.4140784e-09 6.7137042e-09 3.7715865e-09 -3.2430556e-09 -389.32955 0 Loop time of 0.649323 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3295397 -389.329548147 -389.329548147 Force two-norm initial, final = 0.0241863 1.13513e-11 Force max component initial, final = 0.0189407 8.09858e-12 Final line search alpha, max atom move = 1 8.09858e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56897 | 0.56897 | 0.56897 | 0.0 | 87.62 Neigh | 0.0045969 | 0.0045969 | 0.0045969 | 0.0 | 0.71 Comm | 0.017791 | 0.017791 | 0.017791 | 0.0 | 2.74 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.05725 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 70787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70787 -389.32629 -389.32629 8.8677219 9.5650015 2.1138025 14.924362 -389.32629 0 70800 -389.32629 -389.32629 -0.51202192 0.51060543 0.45012205 -2.4967932 -389.32629 0 70900 -389.3263 -389.3263 -0.035085502 -0.10206368 0.05230801 -0.055500833 -389.3263 0 71000 -389.3263 -389.3263 -0.032376759 -0.066114842 0.042368433 -0.073383869 -389.3263 0 71100 -389.3263 -389.3263 -0.07617203 -0.061741111 -0.08245782 -0.08431716 -389.3263 0 71200 -389.3263 -389.3263 0.0032456706 0.0034348794 0.0034151119 0.0028870204 -389.3263 0 71239 -389.3263 -389.3263 -0.00028010132 0.00038806764 0.00515849 -0.0063868616 -389.3263 0 Loop time of 0.506761 on 1 procs for 452 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 = -389.326288096 -389.326296157 -389.326296157 Force two-norm initial, final = 0.023015 1.03061e-05 Force max component initial, final = 0.0180031 7.70438e-06 Final line search alpha, max atom move = 1 7.70438e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44345 | 0.44345 | 0.44345 | 0.0 | 87.51 Neigh | 0.0036795 | 0.0036795 | 0.0036795 | 0.0 | 0.73 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 2.77 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.09 Other | | 0.045 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71239 -389.32321 -389.32321 8.336404 8.9754297 1.928918 14.104864 -389.32321 0 71300 -389.32322 -389.32322 0.0039543987 0.27423621 -0.33516103 0.072788009 -389.32322 0 71400 -389.32322 -389.32322 0.020716481 -0.086835113 0.099300175 0.049684381 -389.32322 0 71500 -389.32322 -389.32322 -0.013269472 0.043803298 -0.011383681 -0.072228033 -389.32322 0 71600 -389.32322 -389.32322 -0.071750634 -0.10498123 -0.11157049 0.0012998209 -389.32322 0 71700 -389.32322 -389.32322 -0.00012547506 0.00023899256 -0.0001499083 -0.00046550944 -389.32322 0 71800 -389.32322 -389.32322 -2.5446322e-07 3.4049509e-07 1.0477985e-06 -2.1516832e-06 -389.32322 0 71900 -389.32322 -389.32322 -7.5616096e-09 -9.3442614e-08 -8.3673169e-09 7.9125102e-08 -389.32322 0 71974 -389.32322 -389.32322 1.4204847e-09 1.2538461e-09 1.4721494e-09 1.5354588e-09 -389.32322 0 Loop time of 0.806097 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323207861 -389.323215537 -389.323215537 Force two-norm initial, final = 0.0217924 3.79105e-12 Force max component initial, final = 0.0170148 1.85223e-12 Final line search alpha, max atom move = 1 1.85223e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70743 | 0.70743 | 0.70743 | 0.0 | 87.76 Neigh | 0.0039916 | 0.0039916 | 0.0039916 | 0.0 | 0.50 Comm | 0.022221 | 0.022221 | 0.022221 | 0.0 | 2.76 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.09 Other | | 0.07153 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 71974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71974 -389.32031 -389.32031 7.7843682 8.3583574 1.7375453 13.257202 -389.32031 0 72000 -389.32031 -389.32031 1.0042948 -0.057022429 2.3268812 0.74302569 -389.32031 0 72100 -389.32031 -389.32031 0.20729042 0.24622158 0.2843688 0.091280868 -389.32031 0 72200 -389.32031 -389.32031 0.033815252 -0.028332773 0.12196704 0.0078114873 -389.32031 0 72300 -389.32031 -389.32031 0.050072353 0.064603759 0.11777446 -0.032161163 -389.32031 0 72400 -389.32031 -389.32031 0.0018209133 0.008395379 -0.0026069494 -0.00032568975 -389.32031 0 72500 -389.32031 -389.32031 -6.6061165e-07 -6.9536766e-07 -1.3991736e-06 1.1270633e-07 -389.32031 0 72600 -389.32031 -389.32031 -7.2055144e-07 -7.6203184e-07 -4.2527386e-07 -9.7434861e-07 -389.32031 0 72700 -389.32031 -389.32031 -2.697331e-08 -2.9879604e-08 -4.77147e-08 -3.3256253e-09 -389.32031 0 72751 -389.32031 -389.32031 1.2317042e-09 4.1812334e-09 2.4978712e-10 -7.3590804e-10 -389.32031 0 Loop time of 0.844367 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32030636 -389.320313642 -389.320313642 Force two-norm initial, final = 0.0205274 6.71059e-12 Force max component initial, final = 0.0159924 5.04392e-12 Final line search alpha, max atom move = 1 5.04392e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74383 | 0.74383 | 0.74383 | 0.0 | 88.09 Neigh | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.28 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 2.71 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.10 Other | | 0.07422 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72751 -389.31759 -389.31759 7.2116537 7.7156331 1.5554008 12.363927 -389.31759 0 72800 -389.3176 -389.3176 -0.41354166 -1.5881289 0.13356878 0.21393517 -389.3176 0 72900 -389.3176 -389.3176 0.0059158651 -0.0026221205 0.12298715 -0.10261743 -389.3176 0 73000 -389.3176 -389.3176 -2.4900374e-05 0.00043235029 -0.0001320234 -0.00037502801 -389.3176 0 73100 -389.3176 -389.3176 -6.4370999e-06 -5.794337e-06 -5.5176928e-06 -7.9992699e-06 -389.3176 0 73200 -389.3176 -389.3176 5.7032835e-09 4.1639835e-08 -1.9684618e-09 -2.2561523e-08 -389.3176 0 73202 -389.3176 -389.3176 1.0627948e-08 -4.6552364e-09 1.2654756e-08 2.3884326e-08 -389.3176 0 Loop time of 0.495436 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 = -389.317590363 -389.317597253 -389.317597253 Force two-norm initial, final = 0.0192093 4.50027e-11 Force max component initial, final = 0.014915 2.88124e-11 Final line search alpha, max atom move = 1 2.88124e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43387 | 0.43387 | 0.43387 | 0.0 | 87.57 Neigh | 0.0030253 | 0.0030253 | 0.0030253 | 0.0 | 0.61 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 2.75 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.09 Other | | 0.04435 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73202 -389.31507 -389.31507 6.6207677 7.0492304 1.3770736 11.435999 -389.31507 0 73300 -389.31507 -389.31507 -0.04770416 -0.054353349 -0.050097661 -0.038661471 -389.31507 0 73400 -389.31507 -389.31507 -0.0903067 -0.082846807 -0.11653445 -0.071538842 -389.31507 0 73500 -389.31507 -389.31507 -0.025133643 -0.030866915 -0.014619494 -0.029914521 -389.31507 0 73600 -389.31507 -389.31507 0.00010614593 0.0039239241 0.0037918747 -0.007397361 -389.31507 0 73700 -389.31507 -389.31507 9.0657759e-06 1.4582722e-05 2.3130267e-05 -1.0515662e-05 -389.31507 0 73800 -389.31507 -389.31507 1.45169e-08 1.9865875e-08 1.4532384e-08 9.1524417e-09 -389.31507 0 73896 -389.31507 -389.31507 1.3929324e-09 1.100309e-11 2.9048432e-09 1.2629509e-09 -389.31507 0 Loop time of 0.771102 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315066082 -389.315072585 -389.315072585 Force two-norm initial, final = 0.0178519 7.30841e-12 Force max component initial, final = 0.0137958 3.50432e-12 Final line search alpha, max atom move = 1 3.50432e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6773 | 0.6773 | 0.6773 | 0.0 | 87.83 Neigh | 0.0028477 | 0.0028477 | 0.0028477 | 0.0 | 0.37 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 2.75 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.06891 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73896 -389.31274 -389.31274 6.0129232 6.3607269 1.2027875 10.475255 -389.31274 0 73900 -389.31274 -389.31274 -1.2095016 -6.659626 -20.103742 23.134863 -389.31274 0 74000 -389.31275 -389.31275 -0.25492531 -0.25024851 -0.29330436 -0.22122307 -389.31275 0 74100 -389.31275 -389.31275 0.00015299015 -0.00043252526 0.00024140203 0.00065009368 -389.31275 0 74200 -389.31275 -389.31275 3.2976852e-07 8.9229863e-05 -2.5713834e-05 -6.2526723e-05 -389.31275 0 74300 -389.31275 -389.31275 1.5905922e-06 1.6239327e-06 1.6244571e-06 1.5233866e-06 -389.31275 0 74400 -389.31275 -389.31275 -4.8665416e-09 -9.9801259e-10 -3.505615e-09 -1.0095997e-08 -389.31275 0 74445 -389.31275 -389.31275 4.1223485e-08 6.8858482e-08 2.0034901e-08 3.477707e-08 -389.31275 0 Loop time of 0.596588 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312739169 -389.312745296 -389.312745296 Force two-norm initial, final = 0.0164619 9.78994e-11 Force max component initial, final = 0.0126369 8.30682e-11 Final line search alpha, max atom move = 1 8.30682e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52425 | 0.52425 | 0.52425 | 0.0 | 87.87 Neigh | 0.0025873 | 0.0025873 | 0.0025873 | 0.0 | 0.43 Comm | 0.016327 | 0.016327 | 0.016327 | 0.0 | 2.74 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.05275 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74445 -389.31061 -389.31061 5.3910309 5.6529367 1.032975 9.4871811 -389.31061 0 74500 -389.31062 -389.31062 -0.018980245 -0.014794283 0.042212169 -0.084358621 -389.31062 0 74600 -389.31062 -389.31062 0.034114823 0.035783936 0.035024231 0.031536302 -389.31062 0 74700 -389.31062 -389.31062 -0.016722808 -0.040325353 -0.016200854 0.0063577826 -389.31062 0 74800 -389.31062 -389.31062 -0.00061164177 -0.00061573597 -0.00062019907 -0.00059899028 -389.31062 0 74804 -389.31062 -389.31062 -0.004959392 -0.0044748957 -0.0052892256 -0.0051140547 -389.31062 0 Loop time of 0.385181 on 1 procs for 359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310614725 -389.310620494 -389.310620494 Force two-norm initial, final = 0.0150517 1.04074e-05 Force max component initial, final = 0.011445 6.38086e-06 Final line search alpha, max atom move = 1 6.38086e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33766 | 0.33766 | 0.33766 | 0.0 | 87.66 Neigh | 0.0031641 | 0.0031641 | 0.0031641 | 0.0 | 0.82 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 2.75 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.09 Other | | 0.03334 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74804 -389.3087 -389.3087 4.7505019 4.9215177 0.86106301 8.4689251 -389.3087 0 74900 -389.3087 -389.3087 -0.49239357 -0.36445611 -0.66029693 -0.45242767 -389.3087 0 75000 -389.3087 -389.3087 0.041810487 0.024101894 0.042331584 0.058997984 -389.3087 0 75021 -389.3087 -389.3087 -0.0051494253 -0.024985087 -0.0044022414 0.013939053 -389.3087 0 Loop time of 0.243477 on 1 procs for 217 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30869731 -389.308702742 -389.308702742 Force two-norm initial, final = 0.0136238 5.42337e-05 Force max component initial, final = 0.0102167 3.01415e-05 Final line search alpha, max atom move = 1 3.01415e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21265 | 0.21265 | 0.21265 | 0.0 | 87.34 Neigh | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 0.92 Comm | 0.0067606 | 0.0067606 | 0.0067606 | 0.0 | 2.78 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.10 Other | | 0.02155 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75021 -389.30699 -389.30699 4.1023473 4.158706 0.69781471 7.4505213 -389.30699 0 75100 -389.307 -389.307 -0.019611992 -0.019881419 0.0012768633 -0.040231422 -389.307 0 75173 -389.307 -389.307 0.015450355 0.012485098 0.019072049 0.014793919 -389.307 0 Loop time of 0.178759 on 1 procs for 152 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 = -389.306990938 -389.306996078 -389.306996078 Force two-norm initial, final = 0.0122157 3.53962e-05 Force max component initial, final = 0.00898821 2.30086e-05 Final line search alpha, max atom move = 1 2.30086e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15517 | 0.15517 | 0.15517 | 0.0 | 86.80 Neigh | 0.0024161 | 0.0024161 | 0.0024161 | 0.0 | 1.35 Comm | 0.0049961 | 0.0049961 | 0.0049961 | 0.0 | 2.79 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.09 Other | | 0.01599 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75173 -389.3055 -389.3055 3.4644586 3.439551 0.55965792 6.3941668 -389.3055 0 75200 -389.3055 -389.3055 -0.81708038 -1.4044069 -0.26577182 -0.78106245 -389.3055 0 75300 -389.3055 -389.3055 -0.024510412 -0.011813582 -0.047979059 -0.013738594 -389.3055 0 75400 -389.3055 -389.3055 0.00060555377 0.00065447161 0.00057200312 0.00059018657 -389.3055 0 75500 -389.3055 -389.3055 6.1630806e-06 2.0560136e-05 1.9289876e-06 -3.9998814e-06 -389.3055 0 75504 -389.3055 -389.3055 9.0129915e-06 3.1954631e-05 -1.4122104e-05 9.2064481e-06 -389.3055 0 Loop time of 0.380076 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305499153 -389.305504006 -389.305504006 Force two-norm initial, final = 0.0108439 4.56447e-08 Force max component initial, final = 0.00771388 3.85499e-08 Final line search alpha, max atom move = 1 3.85499e-08 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33364 | 0.33364 | 0.33364 | 0.0 | 87.78 Neigh | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.41 Comm | 0.010374 | 0.010374 | 0.010374 | 0.0 | 2.73 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.10 Other | | 0.03404 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75504 -389.30422 -389.30422 2.7839483 2.6602943 0.38448973 5.3070609 -389.30422 0 75600 -389.30423 -389.30423 -0.0056240505 -0.00090704544 0.0016327044 -0.017597811 -389.30423 0 75700 -389.30423 -389.30423 -0.076993453 -0.090719926 -0.070095404 -0.07016503 -389.30423 0 75800 -389.30423 -389.30423 -0.0002991494 -0.00096299269 -0.00042792143 0.00049346592 -389.30423 0 75900 -389.30423 -389.30423 -3.0209685e-06 2.7610199e-05 1.4133549e-05 -5.0806653e-05 -389.30423 0 76000 -389.30423 -389.30423 -4.0125669e-07 -1.8257213e-06 1.2571162e-06 -6.3516496e-07 -389.30423 0 76100 -389.30423 -389.30423 -9.9553884e-09 -4.1867407e-08 -2.2609581e-10 1.2227337e-08 -389.30423 0 76102 -389.30423 -389.30423 1.4880296e-08 2.4996946e-08 2.6087247e-08 -6.4433059e-09 -389.30423 0 Loop time of 0.669682 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304224902 -389.304229517 -389.304229517 Force two-norm initial, final = 0.00949354 4.71131e-11 Force max component initial, final = 0.00640243 3.14719e-11 Final line search alpha, max atom move = 1 3.14719e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58903 | 0.58903 | 0.58903 | 0.0 | 87.96 Neigh | 0.0020475 | 0.0020475 | 0.0020475 | 0.0 | 0.31 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 2.75 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.09 Other | | 0.05946 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 76102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76102 -389.30317 -389.30317 2.1126384 1.8835584 0.2346957 4.219661 -389.30317 0 76200 -389.30318 -389.30318 0.38615737 0.36137795 0.35958615 0.43750801 -389.30318 0 76300 -389.30318 -389.30318 0.1621224 0.20195262 0.2405934 0.043821191 -389.30318 0 76400 -389.30318 -389.30318 0.083139948 0.067994576 0.094063586 0.087361681 -389.30318 0 76493 -389.30318 -389.30318 0.0010856857 0.0010740011 0.00096187652 0.0012211796 -389.30318 0 Loop time of 0.424363 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 = -389.303170662 -389.303175079 -389.303175079 Force two-norm initial, final = 0.00826436 5.92689e-06 Force max component initial, final = 0.00509061 1.47323e-06 Final line search alpha, max atom move = 1 1.47323e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37336 | 0.37336 | 0.37336 | 0.0 | 87.98 Neigh | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.47 Comm | 0.011592 | 0.011592 | 0.011592 | 0.0 | 2.73 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.10 Other | | 0.03691 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 76493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76493 -389.30234 -389.30234 1.4394863 1.103322 0.091251221 3.1238857 -389.30234 0 76500 -389.30234 -389.30234 -0.074106679 -2.3987777 0.12471601 2.0517417 -389.30234 0 76600 -389.30234 -389.30234 0.13327569 -0.020388383 0.15161875 0.2685967 -389.30234 0 76700 -389.30234 -389.30234 0.028482543 0.049647014 0.10201451 -0.066213897 -389.30234 0 76800 -389.30234 -389.30234 0.024881805 0.027338353 0.027439544 0.019867517 -389.30234 0 76823 -389.30234 -389.30234 -0.0051963411 0.0042993721 -0.0073237363 -0.012564659 -389.30234 0 Loop time of 0.375662 on 1 procs for 330 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30233839 -389.302342649 -389.302342649 Force two-norm initial, final = 0.00720895 3.28437e-05 Force max component initial, final = 0.00376868 1.5158e-05 Final line search alpha, max atom move = 1 1.5158e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32912 | 0.32912 | 0.32912 | 0.0 | 87.61 Neigh | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.65 Comm | 0.010287 | 0.010287 | 0.010287 | 0.0 | 2.74 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.10 Other | | 0.03336 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76823 -389.30173 -389.30173 0.75607598 0.31993481 -0.057590061 2.0058832 -389.30173 0 76900 -389.30173 -389.30173 -0.021227602 -0.01789533 -0.029389718 -0.016397758 -389.30173 0 77000 -389.30173 -389.30173 -8.8015659e-05 -0.00024072796 -2.0231914e-05 -3.0871017e-06 -389.30173 0 77100 -389.30173 -389.30173 -4.4783563e-06 5.3180055e-05 -5.4363921e-05 -1.2251203e-05 -389.30173 0 77200 -389.30173 -389.30173 3.4420826e-06 8.4575238e-06 5.5471439e-06 -3.6784197e-06 -389.30173 0 77235 -389.30173 -389.30173 -8.7836526e-08 9.5242256e-07 -1.0013872e-06 -2.145449e-07 -389.30173 0 Loop time of 0.456264 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301729514 -389.301733675 -389.301733675 Force two-norm initial, final = 0.00642797 1.73438e-09 Force max component initial, final = 0.00241991 1.20808e-09 Final line search alpha, max atom move = 1 1.20808e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4004 | 0.4004 | 0.4004 | 0.0 | 87.76 Neigh | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 0.56 Comm | 0.012559 | 0.012559 | 0.012559 | 0.0 | 2.75 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.04019 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77235 -389.30135 -389.30135 0.083001143 -0.47209661 -0.18843008 0.90953012 -389.30135 0 77300 -389.30135 -389.30135 0.25916725 -0.058345304 0.64816536 0.18768171 -389.30135 0 77400 -389.30135 -389.30135 0.060620863 0.10102584 0.044017034 0.036819716 -389.30135 0 77500 -389.30135 -389.30135 0.097794922 -0.041586849 0.23778538 0.097186231 -389.30135 0 77600 -389.30135 -389.30135 3.1216571e-05 0.00036930672 -3.5796107e-05 -0.0002398609 -389.30135 0 77700 -389.30135 -389.30135 -4.4547908e-05 -1.2392622e-05 1.2414096e-06 -0.00012249251 -389.30135 0 77800 -389.30135 -389.30135 -1.0847755e-07 -1.094129e-07 -9.1668549e-08 -1.2435119e-07 -389.30135 0 77897 -389.30135 -389.30135 -5.0550413e-09 9.6243281e-09 -1.8422896e-08 -6.3665562e-09 -389.30135 0 Loop time of 0.748734 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301345011 -389.301349099 -389.301349099 Force two-norm initial, final = 0.00603278 2.76511e-11 Force max component initial, final = 0.00156576 2.22255e-11 Final line search alpha, max atom move = 1 2.22255e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6605 | 0.6605 | 0.6605 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 2.70 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.11 Other | | 0.06706 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 77897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77897 -389.30119 -389.30119 -0.59547987 -1.2599495 -0.32541767 -0.20107247 -389.30119 0 77900 -389.30119 -389.30119 4.5098301 9.9299652 0.79227293 2.8072521 -389.30119 0 78000 -389.30119 -389.30119 0.1103297 0.16746338 0.05361585 0.10990986 -389.30119 0 78100 -389.30119 -389.30119 0.0069867326 0.0081898319 0.0077521226 0.0050182434 -389.30119 0 78130 -389.30119 -389.30119 0.0069417722 0.02399686 -0.019382711 0.016211167 -389.30119 0 Loop time of 0.274896 on 1 procs for 233 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 = -389.30118529 -389.301189362 -389.301189362 Force two-norm initial, final = 0.00610731 4.2602e-05 Force max component initial, final = 0.00154299 2.895e-05 Final line search alpha, max atom move = 1 2.895e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24181 | 0.24181 | 0.24181 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075336 | 0.0075336 | 0.0075336 | 0.0 | 2.74 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.09 Other | | 0.02524 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78130 -389.30125 -389.30125 -1.2654703 -2.0215861 -0.4818771 -1.2929476 -389.30125 0 78200 -389.30125 -389.30125 0.00030556054 0.0050411626 -0.017995262 0.013870782 -389.30125 0 78300 -389.30125 -389.30125 3.9145168e-05 -0.00078755321 0.00031744423 0.00058754448 -389.30125 0 78400 -389.30125 -389.30125 -0.00041108449 -0.00037148296 -0.00046811826 -0.00039365224 -389.30125 0 78500 -389.30125 -389.30125 -3.9921064e-08 -9.7898108e-08 9.7081085e-07 -9.9267593e-07 -389.30125 0 78600 -389.30125 -389.30125 -4.3204225e-09 -2.2897688e-09 -8.0286702e-09 -2.6428285e-09 -389.30125 0 78615 -389.30125 -389.30125 1.1106068e-08 1.3235398e-08 6.2345341e-09 1.3848274e-08 -389.30125 0 Loop time of 0.530611 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 = -389.301250299 -389.301254404 -389.301254404 Force two-norm initial, final = 0.00662024 2.5592e-11 Force max component initial, final = 0.00243885 1.67066e-11 Final line search alpha, max atom move = 1 1.67066e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46832 | 0.46832 | 0.46832 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 2.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.0473 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78615 -389.30154 -389.30154 -1.9464637 -2.8255938 -0.60103406 -2.4127633 -389.30154 0 78700 -389.30154 -389.30154 0.0071791585 0.011781522 0.0062251635 0.0035307904 -389.30154 0 78800 -389.30154 -389.30154 0.0005050565 0.0018813334 0.0016690441 -0.0020352079 -389.30154 0 78900 -389.30154 -389.30154 -0.0029520914 -0.00709583 -0.00072939079 -0.0010310535 -389.30154 0 79000 -389.30154 -389.30154 1.008231e-05 9.9797295e-06 1.0568465e-05 9.6987359e-06 -389.30154 0 79014 -389.30154 -389.30154 3.140303e-05 3.0640485e-05 3.1130618e-05 3.2437986e-05 -389.30154 0 Loop time of 0.462512 on 1 procs for 399 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 = -389.30153948 -389.301543663 -389.301543663 Force two-norm initial, final = 0.00751174 9.43879e-08 Force max component initial, final = 0.0034088 3.91331e-08 Final line search alpha, max atom move = 1 3.91331e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40594 | 0.40594 | 0.40594 | 0.0 | 87.77 Neigh | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.27 Comm | 0.012799 | 0.012799 | 0.012799 | 0.0 | 2.77 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.10 Other | | 0.042 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79014 -389.30205 -389.30205 -2.6170524 -3.5997239 -0.74259862 -3.5088347 -389.30205 0 79100 -389.30206 -389.30206 0.0031770757 -0.030858077 0.1014779 -0.061088599 -389.30206 0 79200 -389.30206 -389.30206 -0.0011439622 -0.0023955207 -0.00016921217 -0.00086715385 -389.30206 0 79300 -389.30206 -389.30206 4.2734059e-07 3.4753356e-07 -8.9623962e-07 1.8307278e-06 -389.30206 0 79343 -389.30206 -389.30206 -3.8360227e-07 -6.6576183e-07 -1.0069868e-06 5.219418e-07 -389.30206 0 Loop time of 0.379055 on 1 procs for 329 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302051766 -389.302056074 -389.302056074 Force two-norm initial, final = 0.0086282 1.91949e-09 Force max component initial, final = 0.00434269 1.21481e-09 Final line search alpha, max atom move = 1 1.21481e-09 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33283 | 0.33283 | 0.33283 | 0.0 | 87.80 Neigh | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.40 Comm | 0.010296 | 0.010296 | 0.010296 | 0.0 | 2.72 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03399 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79343 -389.30279 -389.30279 -3.2819825 -4.3636885 -0.88837171 -4.5938872 -389.30279 0 79400 -389.30279 -389.30279 0.0023435597 -0.024223007 0.024616917 0.0066367698 -389.30279 0 79500 -389.30279 -389.30279 0.0009108497 0.0018070216 -0.00011698002 0.0010425076 -389.30279 0 79600 -389.30279 -389.30279 2.1228835e-05 8.5894837e-05 -2.2425602e-05 2.1726857e-07 -389.30279 0 79700 -389.30279 -389.30279 5.1331425e-07 7.6969603e-06 -7.8518905e-06 1.6948729e-06 -389.30279 0 79800 -389.30279 -389.30279 1.4152785e-08 1.6726437e-08 1.2649981e-08 1.3081937e-08 -389.30279 0 79864 -389.30279 -389.30279 -5.8929727e-09 -2.0177373e-09 -1.3671478e-08 -1.9897033e-09 -389.30279 0 Loop time of 0.565413 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302785587 -389.302790064 -389.302790064 Force two-norm initial, final = 0.00989153 1.7302e-11 Force max component initial, final = 0.00554202 1.6493e-11 Final line search alpha, max atom move = 1 1.6493e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49843 | 0.49843 | 0.49843 | 0.0 | 88.15 Neigh | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.15 Comm | 0.015389 | 0.015389 | 0.015389 | 0.0 | 2.72 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.10 Other | | 0.05008 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79864 -389.30374 -389.30374 -3.9411274 -5.1173582 -1.0400239 -5.666 -389.30374 0 79900 -389.30374 -389.30374 -0.13518106 -0.11471349 0.15164104 -0.44247074 -389.30374 0 80000 -389.30374 -389.30374 -0.028293812 -0.033678798 -0.011436677 -0.039765962 -389.30374 0 80100 -389.30374 -389.30374 -0.0031129434 -0.0043880148 -0.0025586426 -0.002392173 -389.30374 0 80200 -389.30374 -389.30374 -0.00055300674 0.00031288632 -8.7389417e-05 -0.0018845171 -389.30374 0 80300 -389.30374 -389.30374 -2.252766e-06 -2.4410232e-06 -2.248077e-06 -2.0691979e-06 -389.30374 0 80317 -389.30374 -389.30374 -1.2664367e-06 -1.2767468e-06 -1.297215e-06 -1.2253483e-06 -389.30374 0 Loop time of 0.499817 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 = -389.303738861 -389.303743547 -389.303743547 Force two-norm initial, final = 0.0112428 2.68086e-09 Force max component initial, final = 0.00683536 1.56492e-09 Final line search alpha, max atom move = 1 1.56492e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44024 | 0.44024 | 0.44024 | 0.0 | 88.08 Neigh | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.19 Comm | 0.013723 | 0.013723 | 0.013723 | 0.0 | 2.75 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.09 Other | | 0.04431 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80317 -389.30491 -389.30491 -4.5904783 -5.8567043 -1.19502 -6.7197105 -389.30491 0 80400 -389.30491 -389.30491 0.40663219 0.42160648 -0.137884 0.93617409 -389.30491 0 80500 -389.30491 -389.30491 0.069206977 0.26974042 -0.025725948 -0.036393545 -389.30491 0 80600 -389.30491 -389.30491 0.019665898 0.011029837 0.032681381 0.015286475 -389.30491 0 80700 -389.30491 -389.30491 0.010440313 0.018111028 0.0027050656 0.010504846 -389.30491 0 80800 -389.30491 -389.30491 4.9843128e-06 4.8928124e-06 -7.2845629e-06 1.7344689e-05 -389.30491 0 80900 -389.30491 -389.30491 3.5534731e-07 3.2741183e-07 4.53548e-07 2.850821e-07 -389.30491 0 80956 -389.30491 -389.30491 2.9669111e-09 1.822641e-09 2.1867286e-09 4.8913635e-09 -389.30491 0 Loop time of 0.716315 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304908988 -389.304913922 -389.304913922 Force two-norm initial, final = 0.0126385 1.92238e-11 Force max component initial, final = 0.00810648 5.9008e-12 Final line search alpha, max atom move = 1 5.9008e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63044 | 0.63044 | 0.63044 | 0.0 | 88.01 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.11 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 2.74 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.06465 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80956 -389.30629 -389.30629 -5.2277813 -6.5784762 -1.3513261 -7.7535418 -389.30629 0 81000 -389.3063 -389.3063 -0.16976185 -0.087442951 -0.56749139 0.14564878 -389.3063 0 81100 -389.3063 -389.3063 -0.32286224 -0.14619448 -0.53014737 -0.29224487 -389.3063 0 81200 -389.3063 -389.3063 -0.08855928 -0.22875532 -0.0004877072 -0.036434816 -389.3063 0 81300 -389.3063 -389.3063 -0.12469074 -0.10967441 -0.16164299 -0.10275482 -389.3063 0 81358 -389.3063 -389.3063 -0.0081834986 0.018356989 -0.0097666576 -0.033140827 -389.3063 0 Loop time of 0.455253 on 1 procs for 402 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306292855 -389.306298071 -389.306298071 Force two-norm initial, final = 0.0140514 4.85183e-05 Force max component initial, final = 0.00935358 3.99798e-05 Final line search alpha, max atom move = 1 3.99798e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39986 | 0.39986 | 0.39986 | 0.0 | 87.83 Neigh | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.28 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 2.71 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.0413 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81358 -389.30789 -389.30789 -5.8589156 -7.2632732 -1.5186375 -8.7948363 -389.30789 0 81400 -389.30789 -389.30789 -0.40876662 -0.47224167 -0.30366691 -0.45039128 -389.30789 0 81500 -389.30789 -389.30789 -0.12633596 -0.11249029 -0.17067444 -0.095843147 -389.30789 0 81600 -389.30789 -389.30789 -0.083348752 -0.056467383 -0.10855544 -0.085023438 -389.30789 0 81700 -389.30789 -389.30789 -0.054241017 -0.037151658 -0.072083672 -0.053487722 -389.30789 0 81798 -389.30789 -389.30789 -0.00043096766 -0.0012886171 0.00017733472 -0.00018162059 -389.30789 0 Loop time of 0.500307 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307886829 -389.307892353 -389.307892353 Force two-norm initial, final = 0.0154773 1.8299e-06 Force max component initial, final = 0.0106097 1.55452e-06 Final line search alpha, max atom move = 1 1.55452e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43899 | 0.43899 | 0.43899 | 0.0 | 87.74 Neigh | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.37 Comm | 0.013753 | 0.013753 | 0.013753 | 0.0 | 2.75 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.10 Other | | 0.04515 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81798 -389.30969 -389.30969 -6.4594838 -7.9653721 -1.6687849 -9.7442944 -389.30969 0 81800 -389.30969 -389.30969 -1.6205276 -0.056891307 -7.581453 2.7767616 -389.30969 0 81900 -389.30969 -389.30969 -0.10231483 -0.22336055 -0.025705099 -0.057878832 -389.30969 0 82000 -389.30969 -389.30969 0.040736083 0.039765875 0.022540733 0.059901641 -389.30969 0 82100 -389.30969 -389.30969 -0.013160998 -0.018126437 -0.014210168 -0.0071463892 -389.30969 0 82195 -389.30969 -389.30969 1.1692281e-05 7.8858803e-05 2.1712928e-05 -6.5494887e-05 -389.30969 0 Loop time of 0.412496 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 = -389.309686736 -389.309692597 -389.309692597 Force two-norm initial, final = 0.0168564 3.21852e-07 Force max component initial, final = 0.0117549 9.51302e-08 Final line search alpha, max atom move = 1 9.51302e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36411 | 0.36411 | 0.36411 | 0.0 | 88.27 Neigh | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.30 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 2.70 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.10 Other | | 0.03554 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82195 -389.31169 -389.31169 -7.0498825 -8.6222448 -1.8317315 -10.695671 -389.31169 0 82200 -389.31169 -389.31169 3.0818427 11.043555 -9.7603136 7.9622865 -389.31169 0 82300 -389.31169 -389.31169 -0.069297134 -0.091037612 0.27955235 -0.39640614 -389.31169 0 82400 -389.31169 -389.31169 -0.15468997 -0.24193191 -0.073502101 -0.14863591 -389.31169 0 82500 -389.31169 -389.31169 -0.01155558 0.0027796248 -0.015264627 -0.022181738 -389.31169 0 82600 -389.31169 -389.31169 0.010714784 0.010032066 0.0063455243 0.015766761 -389.31169 0 82700 -389.31169 -389.31169 3.3983645e-07 -9.385302e-07 1.5429285e-06 4.151111e-07 -389.31169 0 82800 -389.31169 -389.31169 1.1262708e-08 1.5796141e-08 2.051743e-08 -2.5254479e-09 -389.31169 0 82832 -389.31169 -389.31169 4.3122516e-10 -4.3728037e-09 4.3277315e-10 5.233706e-09 -389.31169 0 Loop time of 0.678346 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311687878 -389.311694093 -389.311694093 Force two-norm initial, final = 0.0182212 1.08191e-11 Force max component initial, final = 0.0129024 6.31354e-12 Final line search alpha, max atom move = 1 6.31354e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59884 | 0.59884 | 0.59884 | 0.0 | 88.28 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 2.72 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.10 Other | | 0.05946 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82832 -389.31389 -389.31389 -7.6223686 -9.2559015 -1.9978192 -11.613385 -389.31389 0 82900 -389.31389 -389.31389 -0.0047637938 -0.33510014 0.080447692 0.24036106 -389.31389 0 83000 -389.31389 -389.31389 -0.044252682 -0.042108079 -0.044857759 -0.045792209 -389.31389 0 83100 -389.31389 -389.31389 2.9924413e-05 0.00071501746 -0.0010449796 0.00041973536 -389.31389 0 83200 -389.31389 -389.31389 6.0265785e-07 6.956019e-07 7.7010145e-07 3.4227021e-07 -389.31389 0 83267 -389.31389 -389.31389 -1.1497254e-07 -1.2338456e-07 -1.4176644e-07 -7.9766631e-08 -389.31389 0 Loop time of 0.488663 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313885002 -389.313891584 -389.313891584 Force two-norm initial, final = 0.0195504 2.58492e-10 Force max component initial, final = 0.0140093 1.7101e-10 Final line search alpha, max atom move = 1 1.7101e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4279 | 0.4279 | 0.4279 | 0.0 | 87.57 Neigh | 0.0028327 | 0.0028327 | 0.0028327 | 0.0 | 0.58 Comm | 0.013737 | 0.013737 | 0.013737 | 0.0 | 2.81 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.09 Other | | 0.04367 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83267 -389.31627 -389.31627 -8.176816 -9.8627765 -2.1689214 -12.49875 -389.31627 0 83300 -389.31628 -389.31628 0.71629589 -0.51777711 2.0436092 0.62305555 -389.31628 0 83400 -389.31628 -389.31628 0.12825754 0.080771746 0.1569468 0.14705407 -389.31628 0 83500 -389.31628 -389.31628 0.00032649714 -7.1962097e-05 0.001484149 -0.00043269551 -389.31628 0 83600 -389.31628 -389.31628 0.00047762013 0.00043750001 0.00053379332 0.00046156705 -389.31628 0 83700 -389.31628 -389.31628 -6.805296e-07 -1.1629515e-06 1.5249147e-07 -1.0311287e-06 -389.31628 0 83800 -389.31628 -389.31628 1.4773666e-08 7.0746933e-08 1.7345733e-09 -2.8160507e-08 -389.31628 0 83888 -389.31628 -389.31628 -5.5607965e-09 -5.4945961e-09 -4.0853519e-09 -7.1024414e-09 -389.31628 0 Loop time of 0.697583 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316272298 -389.316279255 -389.316279255 Force two-norm initial, final = 0.0208394 1.85993e-11 Force max component initial, final = 0.0150772 8.56761e-12 Final line search alpha, max atom move = 1 8.56761e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61381 | 0.61381 | 0.61381 | 0.0 | 87.99 Neigh | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.23 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 2.73 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.06234 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83888 -389.31884 -389.31884 -8.7104685 -10.440496 -2.3448593 -13.34605 -389.31884 0 83900 -389.31885 -389.31885 0.045928799 -0.70915221 1.062723 -0.2157844 -389.31885 0 84000 -389.31885 -389.31885 0.13247369 0.089342463 0.21579399 0.092284619 -389.31885 0 84100 -389.31885 -389.31885 0.038572343 0.035747781 0.0026261124 0.077343135 -389.31885 0 84200 -389.31885 -389.31885 0.0046485413 -0.00033462742 0.014576824 -0.00029657286 -389.31885 0 84300 -389.31885 -389.31885 -0.00026291893 -7.3631494e-05 -0.00013261806 -0.00058250725 -389.31885 0 84400 -389.31885 -389.31885 9.6958202e-09 -8.448819e-08 8.6121492e-08 2.7454159e-08 -389.31885 0 84500 -389.31885 -389.31885 -3.4714445e-08 -4.9188783e-08 -2.0486551e-08 -3.4468002e-08 -389.31885 0 84535 -389.31885 -389.31885 9.419676e-09 2.425492e-08 1.1198704e-08 -7.1945961e-09 -389.31885 0 Loop time of 0.703301 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 = -389.318843391 -389.318850725 -389.318850725 Force two-norm initial, final = 0.0220789 3.35866e-11 Force max component initial, final = 0.016099 2.9258e-11 Final line search alpha, max atom move = 1 2.9258e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61861 | 0.61861 | 0.61861 | 0.0 | 87.96 Neigh | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 0.30 Comm | 0.019404 | 0.019404 | 0.019404 | 0.0 | 2.76 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.10 Other | | 0.06228 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84535 -389.32159 -389.32159 -9.2234293 -10.988534 -2.5265407 -14.155213 -389.32159 0 84600 -389.3216 -389.3216 -0.1356888 -0.61994846 0.062561327 0.15032075 -389.3216 0 84700 -389.3216 -389.3216 -0.0068139395 0.026533276 -0.0079672712 -0.039007823 -389.3216 0 84800 -389.3216 -389.3216 -0.00015227888 -0.0007793574 4.7061094e-06 0.00031781466 -389.3216 0 84900 -389.3216 -389.3216 6.8577258e-07 1.551045e-05 -4.7426846e-05 3.3973714e-05 -389.3216 0 85000 -389.3216 -389.3216 7.3652805e-09 2.108999e-07 2.8306715e-08 -2.1711077e-07 -389.3216 0 85100 -389.3216 -389.3216 -2.2969923e-08 -3.3631563e-08 -3.3451051e-08 -1.8271542e-09 -389.3216 0 85200 -389.3216 -389.3216 7.672914e-09 2.9558274e-09 1.3640023e-08 6.4228914e-09 -389.3216 0 85266 -389.3216 -389.3216 -9.9231811e-09 -1.367215e-08 -7.1405421e-09 -8.9568512e-09 -389.3216 0 Loop time of 0.837786 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321591332 -389.321599039 -389.321599039 Force two-norm initial, final = 0.0232666 2.15596e-11 Force max component initial, final = 0.0170748 1.64921e-11 Final line search alpha, max atom move = 1 1.64921e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7344 | 0.7344 | 0.7344 | 0.0 | 87.66 Neigh | 0.0037749 | 0.0037749 | 0.0037749 | 0.0 | 0.45 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 2.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.07553 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85266 -389.32451 -389.32451 -9.7150998 -11.505387 -2.7142728 -14.925639 -389.32451 0 85300 -389.32452 -389.32452 1.858704 3.1560726 3.4508816 -1.0308421 -389.32452 0 85400 -389.32452 -389.32452 0.026627933 0.035151602 0.018259695 0.026472501 -389.32452 0 85500 -389.32452 -389.32452 0.037256128 0.071450659 0.05458534 -0.014267615 -389.32452 0 85600 -389.32452 -389.32452 0.00020038189 0.00038981829 0.00019784641 1.3480982e-05 -389.32452 0 85700 -389.32452 -389.32452 8.4712823e-07 2.8260061e-08 2.6434792e-07 2.2487767e-06 -389.32452 0 85800 -389.32452 -389.32452 -4.1684566e-08 -3.8258499e-08 -3.8374679e-08 -4.8420519e-08 -389.32452 0 85803 -389.32452 -389.32452 -5.2053542e-09 -9.7019822e-09 -1.0714913e-08 4.8008329e-09 -389.32452 0 Loop time of 0.57813 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 = -389.324508588 -389.32451666 -389.32451666 Force two-norm initial, final = 0.0243993 2.1709e-11 Force max component initial, final = 0.0180039 1.29244e-11 Final line search alpha, max atom move = 1 1.29244e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50845 | 0.50845 | 0.50845 | 0.0 | 87.95 Neigh | 0.0023808 | 0.0023808 | 0.0023808 | 0.0 | 0.41 Comm | 0.015827 | 0.015827 | 0.015827 | 0.0 | 2.74 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.11 Other | | 0.05073 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85803 -389.32759 -389.32759 -10.182106 -11.988477 -2.9075415 -15.6503 -389.32759 0 85900 -389.3276 -389.3276 -0.8629992 -1.9009092 0.1451893 -0.83327767 -389.3276 0 86000 -389.3276 -389.3276 -0.090615104 -0.09484369 -0.11313967 -0.063861952 -389.3276 0 86100 -389.3276 -389.3276 -0.18531321 0.042275557 -0.28662801 -0.31158718 -389.3276 0 86200 -389.3276 -389.3276 -0.00049815978 0.0026601299 0.00038136894 -0.0045359782 -389.3276 0 86300 -389.3276 -389.3276 0.00015876268 5.0366495e-05 0.0001262523 0.00029966925 -389.3276 0 86369 -389.3276 -389.3276 3.9691265e-06 4.2328339e-06 2.3342783e-07 7.4411177e-06 -389.3276 0 Loop time of 0.615483 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327587043 -389.327595464 -389.327595464 Force two-norm initial, final = 0.0254674 2.82735e-08 Force max component initial, final = 0.0188777 8.9756e-09 Final line search alpha, max atom move = 1 8.9756e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53977 | 0.53977 | 0.53977 | 0.0 | 87.70 Neigh | 0.0033286 | 0.0033286 | 0.0033286 | 0.0 | 0.54 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 2.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.05479 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86369 -389.33082 -389.33082 -10.623944 -12.436652 -3.1067394 -16.328441 -389.33082 0 86400 -389.33083 -389.33083 0.20633053 0.54270781 0.42759412 -0.35131033 -389.33083 0 86500 -389.33083 -389.33083 0.03896382 0.008344123 -0.046695308 0.15524265 -389.33083 0 86582 -389.33083 -389.33083 0.0044922955 -0.00012503542 0.0028042462 0.010797676 -389.33083 0 Loop time of 0.245725 on 1 procs for 213 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 = -389.330817986 -389.330826733 -389.330826733 Force two-norm initial, final = 0.0264685 1.97322e-05 Force max component initial, final = 0.0196953 1.30241e-05 Final line search alpha, max atom move = 1 1.30241e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21329 | 0.21329 | 0.21329 | 0.0 | 86.80 Neigh | 0.003197 | 0.003197 | 0.003197 | 0.0 | 1.30 Comm | 0.0068321 | 0.0068321 | 0.0068321 | 0.0 | 2.78 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.09 Other | | 0.02213 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86582 -389.33419 -389.33419 -11.036036 -12.850949 -3.3087736 -16.948385 -389.33419 0 86600 -389.3342 -389.3342 1.6214926 1.7402117 1.488999 1.6352672 -389.3342 0 86700 -389.3342 -389.3342 -0.73097854 -0.61935885 0.07076063 -1.6443374 -389.3342 0 86800 -389.3342 -389.3342 -0.29355854 -0.65248696 -0.37314925 0.14496058 -389.3342 0 86900 -389.3342 -389.3342 -0.044234845 -0.014106646 -0.043709161 -0.07488873 -389.3342 0 87000 -389.3342 -389.3342 0.002571912 -0.00012858013 0.002376605 0.0054677111 -389.3342 0 87100 -389.3342 -389.3342 -2.9861093e-05 -3.4399932e-05 -3.0695529e-05 -2.4487819e-05 -389.3342 0 87200 -389.3342 -389.3342 4.9226383e-08 5.4857804e-08 1.0381162e-07 -1.0990279e-08 -389.3342 0 87240 -389.3342 -389.3342 3.7224199e-09 -3.0011339e-08 -2.1879111e-07 2.5996971e-07 -389.3342 0 Loop time of 0.713293 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33419212 -389.334201156 -389.334201156 Force two-norm initial, final = 0.0273906 4.1399e-10 Force max component initial, final = 0.0204427 3.13569e-10 Final line search alpha, max atom move = 1 3.13569e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62701 | 0.62701 | 0.62701 | 0.0 | 87.90 Neigh | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 0.37 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 2.73 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.06333 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87240 -389.3377 -389.3377 -11.429793 -13.228073 -3.5210889 -17.540217 -389.3377 0 87300 -389.33771 -389.33771 -0.033061292 0.020874766 -0.0204148 -0.099643841 -389.33771 0 87400 -389.33771 -389.33771 -0.054903679 -0.052636081 -0.068606823 -0.043468133 -389.33771 0 87500 -389.33771 -389.33771 0.00034806855 -0.0022477764 0.001335616 0.001956366 -389.33771 0 87600 -389.33771 -389.33771 -4.0216277e-05 0.00013019455 0.0019129036 -0.002163747 -389.33771 0 87700 -389.33771 -389.33771 -3.3923028e-06 -6.4861354e-06 -8.8988577e-08 -3.6017845e-06 -389.33771 0 87772 -389.33771 -389.33771 -7.7957786e-10 4.7429657e-09 3.8101497e-09 -1.0891849e-08 -389.33771 0 Loop time of 0.598313 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 = -389.337699502 -389.337708821 -389.337708821 Force two-norm initial, final = 0.0282621 3.94839e-11 Force max component initial, final = 0.0211562 1.31372e-11 Final line search alpha, max atom move = 1 1.31372e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52449 | 0.52449 | 0.52449 | 0.0 | 87.66 Neigh | 0.0023935 | 0.0023935 | 0.0023935 | 0.0 | 0.40 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 2.76 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.10 Other | | 0.05422 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87772 -389.34133 -389.34133 -11.789528 -13.566642 -3.7351415 -18.066802 -389.34133 0 87800 -389.34134 -389.34134 0.84587124 0.90428953 0.79016483 0.84315936 -389.34134 0 87900 -389.34134 -389.34134 -0.003549585 -0.0085762825 0.0034851188 -0.0055575912 -389.34134 0 88000 -389.34134 -389.34134 -7.9872567e-05 -0.00010970464 -0.0010136971 0.00088378406 -389.34134 0 88009 -389.34134 -389.34134 0.00060478517 0.0029218353 -0.002165832 0.0010583522 -389.34134 0 Loop time of 0.273393 on 1 procs for 237 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 = -389.341329671 -389.341339223 -389.341339223 Force two-norm initial, final = 0.0290435 4.6925e-06 Force max component initial, final = 0.0217909 3.5241e-06 Final line search alpha, max atom move = 1 3.5241e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23715 | 0.23715 | 0.23715 | 0.0 | 86.75 Neigh | 0.00372 | 0.00372 | 0.00372 | 0.0 | 1.36 Comm | 0.0076756 | 0.0076756 | 0.0076756 | 0.0 | 2.81 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.09 Other | | 0.02453 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88009 -389.34507 -389.34507 -12.12076 -13.86565 -3.9547382 -18.541892 -389.34507 0 88100 -389.34508 -389.34508 0.031773599 -0.20110844 0.057208398 0.23922084 -389.34508 0 88200 -389.34508 -389.34508 0.081926231 0.11136645 0.072292486 0.062119755 -389.34508 0 88300 -389.34508 -389.34508 0.026316248 0.046472335 0.00075771412 0.031718696 -389.34508 0 88400 -389.34508 -389.34508 0.0061203361 0.017445829 0.0013545174 -0.00043933785 -389.34508 0 88500 -389.34508 -389.34508 3.5877615e-05 -2.206874e-05 0.00014989201 -2.0190424e-05 -389.34508 0 88600 -389.34508 -389.34508 7.8826249e-08 3.0517675e-07 -3.0559274e-08 -3.8138728e-08 -389.34508 0 88700 -389.34508 -389.34508 7.970728e-10 2.4365447e-09 3.042709e-09 -3.0880353e-09 -389.34508 0 88785 -389.34508 -389.34508 -2.5642116e-09 5.4367943e-09 2.3282429e-09 -1.5457672e-08 -389.34508 0 Loop time of 0.830964 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345071521 -389.345081266 -389.345081266 Force two-norm initial, final = 0.0297483 2.04848e-11 Force max component initial, final = 0.0223635 1.86436e-11 Final line search alpha, max atom move = 1 1.86436e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73065 | 0.73065 | 0.73065 | 0.0 | 87.93 Neigh | 0.0024331 | 0.0024331 | 0.0024331 | 0.0 | 0.29 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 2.76 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Other | | 0.07405 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88785 -389.34891 -389.34891 -12.42268 -14.131356 -4.1734497 -18.963235 -389.34891 0 88800 -389.34892 -389.34892 0.60413522 0.67281315 0.69310934 0.44648315 -389.34892 0 88900 -389.34892 -389.34892 0.0016977537 -0.0010828871 0.0019622017 0.0042139465 -389.34892 0 89000 -389.34892 -389.34892 0.00085502205 0.002202237 -0.0026557922 0.0030186213 -389.34892 0 89100 -389.34892 -389.34892 0.00010461783 8.928854e-05 0.00011302398 0.00011154097 -389.34892 0 89200 -389.34892 -389.34892 1.9075302e-07 3.5594395e-07 -7.5429458e-08 2.9174457e-07 -389.34892 0 89283 -389.34892 -389.34892 -1.2454391e-08 -6.0682152e-09 -1.6732894e-08 -1.4562063e-08 -389.34892 0 Loop time of 0.58658 on 1 procs for 498 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 = -389.348913365 -389.348923263 -389.348923263 Force two-norm initial, final = 0.0303767 2.8177e-11 Force max component initial, final = 0.0228712 2.01806e-11 Final line search alpha, max atom move = 1 2.01806e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51248 | 0.51248 | 0.51248 | 0.0 | 87.37 Neigh | 0.0032849 | 0.0032849 | 0.0032849 | 0.0 | 0.56 Comm | 0.016301 | 0.016301 | 0.016301 | 0.0 | 2.78 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.10 Other | | 0.05384 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89283 -389.35284 -389.35284 -12.682565 -14.340045 -4.3843499 -19.323299 -389.35284 0 89300 -389.35285 -389.35285 -0.36208257 2.9917451 -5.8546851 1.7766924 -389.35285 0 89400 -389.35285 -389.35285 0.029759192 -0.012942504 0.077796562 0.024423519 -389.35285 0 89500 -389.35285 -389.35285 -0.0042773935 0.040623528 -0.059360563 0.0059048552 -389.35285 0 89600 -389.35285 -389.35285 -0.0025807165 -0.0050245895 0.00024633434 -0.0029638943 -389.35285 0 89700 -389.35285 -389.35285 -2.0508042e-07 2.5759739e-05 -3.2379105e-05 6.0041247e-06 -389.35285 0 89800 -389.35285 -389.35285 -3.2792272e-07 -3.2967249e-07 -5.499439e-07 -1.0415178e-07 -389.35285 0 89823 -389.35285 -389.35285 5.3519181e-09 5.4432176e-09 4.6976552e-09 5.9148814e-09 -389.35285 0 Loop time of 0.618448 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 = -389.35284292 -389.35285292 -389.35285292 Force two-norm initial, final = 0.0309038 4.57129e-11 Force max component initial, final = 0.023305 1.08015e-11 Final line search alpha, max atom move = 1 1.08015e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54126 | 0.54126 | 0.54126 | 0.0 | 87.52 Neigh | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.51 Comm | 0.017205 | 0.017205 | 0.017205 | 0.0 | 2.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.05616 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89823 -389.35685 -389.35685 -12.88858 -14.480645 -4.5716776 -19.613418 -389.35685 0 89900 -389.35686 -389.35686 0.23778469 0.29224541 0.29630806 0.1248006 -389.35686 0 90000 -389.35686 -389.35686 -0.048939202 -0.091570137 -0.098232629 0.04298516 -389.35686 0 90100 -389.35686 -389.35686 -0.0073643682 0.0008299065 0.0010881569 -0.024011168 -389.35686 0 90200 -389.35686 -389.35686 0.00030678392 0.0057997024 0.0068591003 -0.011738451 -389.35686 0 90300 -389.35686 -389.35686 -6.9215091e-06 2.760771e-05 4.4861512e-05 -9.323375e-05 -389.35686 0 90400 -389.35686 -389.35686 1.5161464e-09 3.4867729e-08 2.533703e-08 -5.565632e-08 -389.35686 0 90500 -389.35686 -389.35686 2.8554674e-08 1.494225e-08 4.9324142e-08 2.1397629e-08 -389.35686 0 90508 -389.35686 -389.35686 1.545432e-09 6.1338459e-09 -1.7154958e-09 2.1794596e-10 -389.35686 0 Loop time of 0.732914 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356847217 -389.356857262 -389.356857262 Force two-norm initial, final = 0.0313101 1.11237e-11 Force max component initial, final = 0.0236544 7.39757e-12 Final line search alpha, max atom move = 1 7.39757e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64239 | 0.64239 | 0.64239 | 0.0 | 87.65 Neigh | 0.0043931 | 0.0043931 | 0.0043931 | 0.0 | 0.60 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 2.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.10 Other | | 0.06489 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90508 -389.36091 -389.36091 -13.032581 -14.546102 -4.7304342 -19.821206 -389.36091 0 90600 -389.36092 -389.36092 0.045047421 0.046277257 0.042845865 0.046019139 -389.36092 0 90700 -389.36092 -389.36092 -0.0058488884 -0.0054983208 -0.0076345097 -0.0044138347 -389.36092 0 90800 -389.36092 -389.36092 -1.6335235e-06 4.1832444e-05 4.3874163e-05 -9.0607178e-05 -389.36092 0 90900 -389.36092 -389.36092 2.3403353e-06 1.152889e-05 7.3584714e-06 -1.1866355e-05 -389.36092 0 90974 -389.36092 -389.36092 -1.0480957e-09 -1.4092213e-08 -6.0398194e-10 1.1551908e-08 -389.36092 0 Loop time of 0.515346 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360912556 -389.360922582 -389.360922582 Force two-norm initial, final = 0.0315777 2.31251e-11 Force max component initial, final = 0.0239045 1.69952e-11 Final line search alpha, max atom move = 1 1.69952e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45039 | 0.45039 | 0.45039 | 0.0 | 87.40 Neigh | 0.0034757 | 0.0034757 | 0.0034757 | 0.0 | 0.67 Comm | 0.01454 | 0.01454 | 0.01454 | 0.0 | 2.82 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.10 Other | | 0.04636 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90974 -389.36502 -389.36502 -13.115163 -14.537626 -4.8607482 -19.947115 -389.36502 0 91000 -389.36503 -389.36503 -0.85819868 -0.34585977 -1.353443 -0.87529331 -389.36503 0 91100 -389.36503 -389.36503 0.0095432497 0.053684956 -0.086338531 0.061283324 -389.36503 0 91200 -389.36503 -389.36503 0.0082880228 -0.038994551 -0.0018599606 0.06571858 -389.36503 0 91300 -389.36503 -389.36503 -0.027593335 -0.040602611 -0.030147269 -0.012030126 -389.36503 0 91400 -389.36503 -389.36503 -0.00014855415 -0.00019946797 -0.00014402745 -0.00010216703 -389.36503 0 91500 -389.36503 -389.36503 -1.0440394e-06 -1.2855275e-06 -9.3571442e-07 -9.1087614e-07 -389.36503 0 91543 -389.36503 -389.36503 -4.4203242e-09 -6.7501892e-09 1.6679119e-09 -8.1786953e-09 -389.36503 0 Loop time of 0.621777 on 1 procs for 569 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 = -389.365024481 -389.365034421 -389.365034421 Force two-norm initial, final = 0.0317077 3.36117e-11 Force max component initial, final = 0.0240559 9.86335e-12 Final line search alpha, max atom move = 1 9.86335e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54523 | 0.54523 | 0.54523 | 0.0 | 87.69 Neigh | 0.0032108 | 0.0032108 | 0.0032108 | 0.0 | 0.52 Comm | 0.017218 | 0.017218 | 0.017218 | 0.0 | 2.77 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.0554 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91543 -389.36917 -389.36917 -13.133611 -14.456876 -4.96046 -19.983498 -389.36917 0 91600 -389.36918 -389.36918 -0.82214882 -0.68058947 -1.0876216 -0.69823539 -389.36918 0 91700 -389.36918 -389.36918 0.0085820796 0.008231525 0.0092805662 0.0082341476 -389.36918 0 91752 -389.36918 -389.36918 -0.0011995987 -0.001265832 -0.0013399604 -0.00099300373 -389.36918 0 Loop time of 0.242108 on 1 procs for 209 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 = -389.369167817 -389.369177605 -389.369177605 Force two-norm initial, final = 0.0316928 2.77268e-06 Force max component initial, final = 0.0240992 1.61588e-06 Final line search alpha, max atom move = 1 1.61588e-06 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20989 | 0.20989 | 0.20989 | 0.0 | 86.69 Neigh | 0.0031927 | 0.0031927 | 0.0031927 | 0.0 | 1.32 Comm | 0.0067289 | 0.0067289 | 0.0067289 | 0.0 | 2.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.09 Other | | 0.02203 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91752 -389.37333 -389.37333 -13.092778 -14.310231 -5.0315633 -19.93654 -389.37333 0 91800 -389.37334 -389.37334 -0.16406351 -0.22877486 -0.093194865 -0.17022082 -389.37334 0 91900 -389.37334 -389.37334 0.0076227237 0.081125241 -0.011590078 -0.046666992 -389.37334 0 92000 -389.37334 -389.37334 -0.01859659 -0.09006502 -0.027420948 0.061696197 -389.37334 0 92100 -389.37334 -389.37334 0.001091224 0.0018263061 0.011437884 -0.0099905183 -389.37334 0 92200 -389.37334 -389.37334 0.0008009435 0.00086912984 0.00082505061 0.00070865005 -389.37334 0 92300 -389.37334 -389.37334 1.8671551e-07 2.9872538e-07 -3.3134789e-08 2.9455595e-07 -389.37334 0 92400 -389.37334 -389.37334 2.902853e-07 -1.770784e-07 7.6097207e-07 2.8696222e-07 -389.37334 0 92482 -389.37334 -389.37334 -8.6524225e-09 -2.7528608e-08 -4.704501e-09 6.2758418e-09 -389.37334 0 Loop time of 0.801078 on 1 procs for 730 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 = -389.373326706 -389.373336275 -389.373336275 Force two-norm initial, final = 0.0315434 3.50527e-11 Force max component initial, final = 0.0240421 3.31974e-11 Final line search alpha, max atom move = 1 3.31974e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70432 | 0.70432 | 0.70432 | 0.0 | 87.92 Neigh | 0.0029256 | 0.0029256 | 0.0029256 | 0.0 | 0.37 Comm | 0.02175 | 0.02175 | 0.02175 | 0.0 | 2.72 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.09 Other | | 0.07118 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92482 -389.37748 -389.37748 -12.992261 -14.096594 -5.0726981 -19.807491 -389.37748 0 92500 -389.37749 -389.37749 4.2062586 4.1424504 9.179712 -0.70338653 -389.37749 0 92600 -389.37749 -389.37749 0.15796763 0.25148296 0.14026589 0.082154052 -389.37749 0 92700 -389.37749 -389.37749 0.09094745 0.092618139 -0.037529215 0.21775343 -389.37749 0 92780 -389.37749 -389.37749 0.0066064042 0.0036732926 0.011358034 0.0047878855 -389.37749 0 Loop time of 0.335723 on 1 procs for 298 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377484636 -389.377493927 -389.377493927 Force two-norm initial, final = 0.0312601 2.21508e-05 Force max component initial, final = 0.023886 1.36963e-05 Final line search alpha, max atom move = 1 1.36963e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29372 | 0.29372 | 0.29372 | 0.0 | 87.49 Neigh | 0.0025244 | 0.0025244 | 0.0025244 | 0.0 | 0.75 Comm | 0.0092278 | 0.0092278 | 0.0092278 | 0.0 | 2.75 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.10 Other | | 0.02985 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92780 -389.38162 -389.38162 -12.827902 -13.818787 -5.0743671 -19.590552 -389.38162 0 92800 -389.38163 -389.38163 -2.0904285 -2.9063722 -1.8381902 -1.526723 -389.38163 0 92900 -389.38163 -389.38163 0.11773348 0.058874948 0.11554034 0.17878515 -389.38163 0 93000 -389.38163 -389.38163 0.090984352 0.096661957 0.092228939 0.084062161 -389.38163 0 93100 -389.38163 -389.38163 0.002919349 0.0062738597 0.0073990349 -0.0049148476 -389.38163 0 93199 -389.38163 -389.38163 0.00050085971 0.00063933708 0.00062266655 0.0002405755 -389.38163 0 Loop time of 0.482071 on 1 procs for 419 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 = -389.381624505 -389.381633455 -389.381633455 Force two-norm initial, final = 0.0308363 1.17581e-06 Force max component initial, final = 0.0236239 7.70958e-07 Final line search alpha, max atom move = 1 7.70958e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42163 | 0.42163 | 0.42163 | 0.0 | 87.46 Neigh | 0.0025616 | 0.0025616 | 0.0025616 | 0.0 | 0.53 Comm | 0.013389 | 0.013389 | 0.013389 | 0.0 | 2.78 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.10 Other | | 0.04393 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93199 -389.38573 -389.38573 -12.620465 -13.48957 -5.0698005 -19.302025 -389.38573 0 93200 -389.38573 -389.38573 2.6591266 2.0869025 7.9368184 -2.0463411 -389.38573 0 93300 -389.38574 -389.38574 0.089463308 0.10438338 0.080562567 0.083443978 -389.38574 0 93400 -389.38574 -389.38574 -0.00064803575 -0.00061734743 -0.00075303181 -0.00057372801 -389.38574 0 93500 -389.38574 -389.38574 1.7025749e-05 1.628152e-05 2.6272257e-05 8.5234704e-06 -389.38574 0 93600 -389.38574 -389.38574 -3.6159397e-08 -3.0332933e-08 -9.5536467e-08 1.7391209e-08 -389.38574 0 93680 -389.38574 -389.38574 -8.2705137e-09 -1.5276756e-08 -7.6760364e-10 -8.7671813e-09 -389.38574 0 Loop time of 0.547157 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385728628 -389.38573719 -389.38573719 Force two-norm initial, final = 0.0303033 2.1684e-11 Force max component initial, final = 0.0232755 1.84214e-11 Final line search alpha, max atom move = 1 1.84214e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4799 | 0.4799 | 0.4799 | 0.0 | 87.71 Neigh | 0.00246 | 0.00246 | 0.00246 | 0.0 | 0.45 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 2.73 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.04924 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93680 -389.38978 -389.38978 -12.353983 -13.104751 -5.0264666 -18.93073 -389.38978 0 93700 -389.38979 -389.38979 0.057318272 -0.72041747 0.58399011 0.30838217 -389.38979 0 93800 -389.38979 -389.38979 -0.0067206232 -0.012142063 -0.010972061 0.0029522542 -389.38979 0 93900 -389.38979 -389.38979 0.00088553677 0.00065862458 0.001130928 0.00086705771 -389.38979 0 94000 -389.38979 -389.38979 2.7258326e-05 2.3495503e-05 2.9020966e-05 2.9258509e-05 -389.38979 0 94100 -389.38979 -389.38979 -9.3972117e-08 -1.3793706e-06 1.604813e-06 -5.073588e-07 -389.38979 0 94193 -389.38979 -389.38979 8.3244091e-09 1.2580263e-08 -8.0012738e-09 2.0394238e-08 -389.38979 0 Loop time of 0.579652 on 1 procs for 513 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 = -389.389778832 -389.389786955 -389.389786955 Force two-norm initial, final = 0.0296405 3.16395e-11 Force max component initial, final = 0.0228273 2.4592e-11 Final line search alpha, max atom move = 1 2.4592e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50825 | 0.50825 | 0.50825 | 0.0 | 87.68 Neigh | 0.0029392 | 0.0029392 | 0.0029392 | 0.0 | 0.51 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 2.74 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.05189 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94193 -389.39376 -389.39376 -12.034287 -12.668413 -4.9539778 -18.48047 -389.39376 0 94200 -389.39376 -389.39376 -0.54755711 -0.14408519 -0.53691292 -0.96167321 -389.39376 0 94300 -389.39376 -389.39376 0.066584764 0.075991127 0.051740047 0.072023117 -389.39376 0 94400 -389.39376 -389.39376 0.013682856 -0.010547292 0.014841648 0.036754212 -389.39376 0 94500 -389.39376 -389.39376 0.00013386075 -0.00097742603 0.0003812623 0.00099774598 -389.39376 0 94600 -389.39376 -389.39376 -1.7912519e-06 -1.4597127e-06 -1.4212775e-06 -2.4927654e-06 -389.39376 0 94700 -389.39376 -389.39376 -3.4227418e-08 -4.7766431e-08 -1.39279e-08 -4.0987924e-08 -389.39376 0 94722 -389.39376 -389.39376 -8.7981303e-10 1.5311785e-10 -1.9990108e-09 -7.9354611e-10 -389.39376 0 Loop time of 0.574539 on 1 procs for 529 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 = -389.393756471 -389.393764109 -389.393764109 Force two-norm initial, final = 0.0288561 5.97715e-12 Force max component initial, final = 0.0222839 2.41036e-12 Final line search alpha, max atom move = 1 2.41036e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50467 | 0.50467 | 0.50467 | 0.0 | 87.84 Neigh | 0.0028138 | 0.0028138 | 0.0028138 | 0.0 | 0.49 Comm | 0.015704 | 0.015704 | 0.015704 | 0.0 | 2.73 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.10 Other | | 0.05065 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94722 -389.39764 -389.39764 -11.664491 -12.186485 -4.8528327 -17.954155 -389.39764 0 94800 -389.39765 -389.39765 -0.011059969 -0.25006422 -0.13370356 0.35058787 -389.39765 0 94900 -389.39765 -389.39765 0.0072585586 0.0076810797 0.0056168463 0.0084777499 -389.39765 0 95000 -389.39765 -389.39765 5.5777244e-06 2.7891017e-05 -4.0253491e-05 2.9095647e-05 -389.39765 0 95100 -389.39765 -389.39765 -2.9027716e-08 -1.3072855e-07 1.1188729e-07 -6.8241883e-08 -389.39765 0 95200 -389.39765 -389.39765 3.2313132e-09 1.3070233e-08 3.8233448e-09 -7.1996383e-09 -389.39765 0 95247 -389.39765 -389.39765 -2.2871605e-10 -2.0363451e-10 1.6626105e-09 -2.1451242e-09 -389.39765 0 Loop time of 0.546714 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397642487 -389.397649603 -389.397649603 Force two-norm initial, final = 0.0279568 4.31111e-12 Force max component initial, final = 0.0216489 2.58656e-12 Final line search alpha, max atom move = 1 2.58656e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48026 | 0.48026 | 0.48026 | 0.0 | 87.85 Neigh | 0.0032182 | 0.0032182 | 0.0032182 | 0.0 | 0.59 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 2.77 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.04753 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95247 -389.40142 -389.40142 -11.245738 -11.660595 -4.7240766 -17.352542 -389.40142 0 95300 -389.40142 -389.40142 0.00098220016 0.11951733 -0.026618517 -0.089952216 -389.40142 0 95400 -389.40142 -389.40142 0.0028496562 0.00043878224 0.008714205 -0.0006040187 -389.40142 0 95490 -389.40142 -389.40142 0.00088630692 0.00053341085 0.0026643186 -0.00053880867 -389.40142 0 Loop time of 0.27978 on 1 procs for 243 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401417471 -389.401424033 -389.401424033 Force two-norm initial, final = 0.0269442 3.39917e-06 Force max component initial, final = 0.0209231 3.21246e-06 Final line search alpha, max atom move = 1 3.21246e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24394 | 0.24394 | 0.24394 | 0.0 | 87.19 Neigh | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.86 Comm | 0.0078716 | 0.0078716 | 0.0078716 | 0.0 | 2.81 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.10 Other | | 0.02525 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95490 -389.40506 -389.40506 -10.779176 -11.095795 -4.5640171 -16.677715 -389.40506 0 95500 -389.40507 -389.40507 1.4642594 0.18808437 2.0705466 2.1341471 -389.40507 0 95600 -389.40507 -389.40507 -0.010053736 -0.12079946 0.020046834 0.070591418 -389.40507 0 95700 -389.40507 -389.40507 -8.0256471e-05 -0.00052488925 1.0780473e-06 0.00028304179 -389.40507 0 95721 -389.40507 -389.40507 0.003095658 0.0049732607 0.0048278013 -0.00051408818 -389.40507 0 Loop time of 0.256224 on 1 procs for 231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40506171 -389.405067695 -389.405067695 Force two-norm initial, final = 0.0258227 8.40463e-06 Force max component initial, final = 0.0201091 5.99643e-06 Final line search alpha, max atom move = 1 5.99643e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22325 | 0.22325 | 0.22325 | 0.0 | 87.13 Neigh | 0.0024521 | 0.0024521 | 0.0024521 | 0.0 | 0.96 Comm | 0.0071397 | 0.0071397 | 0.0071397 | 0.0 | 2.79 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.09 Other | | 0.02308 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95721 -389.40856 -389.40856 -10.26068 -10.483141 -4.3765502 -15.92235 -389.40856 0 95800 -389.40856 -389.40856 -0.13321116 -0.076553882 -0.18244938 -0.14063022 -389.40856 0 95900 -389.40856 -389.40856 -0.10167624 -0.1891027 -0.09576054 -0.020165469 -389.40856 0 96000 -389.40856 -389.40856 -0.12596592 -0.1820424 -0.070045331 -0.12581004 -389.40856 0 96100 -389.40856 -389.40856 -0.0017759312 0.002666925 -0.011140777 0.0031460589 -389.40856 0 96200 -389.40856 -389.40856 -0.00065449438 -0.0021829571 -9.2761979e-05 0.00031223596 -389.40856 0 96300 -389.40856 -389.40856 2.7486659e-06 -8.4067464e-06 3.0098396e-05 -1.3445652e-05 -389.40856 0 96400 -389.40856 -389.40856 6.9566411e-09 -3.5014342e-07 2.0131552e-07 1.6969782e-07 -389.40856 0 96500 -389.40856 -389.40856 -3.0751779e-08 2.0374525e-08 -3.581353e-08 -7.681633e-08 -389.40856 0 96600 -389.40856 -389.40856 -4.5179953e-09 -6.4386545e-09 -2.9833536e-09 -4.1319778e-09 -389.40856 0 96601 -389.40856 -389.40856 1.159969e-09 -1.9000067e-09 3.419857e-09 1.9600568e-09 -389.40856 0 Loop time of 0.955473 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408555273 -389.408560662 -389.408560662 Force two-norm initial, final = 0.0245808 6.1495e-12 Force max component initial, final = 0.019198 4.12331e-12 Final line search alpha, max atom move = 1 4.12331e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84167 | 0.84167 | 0.84167 | 0.0 | 88.09 Neigh | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.17 Comm | 0.026023 | 0.026023 | 0.026023 | 0.0 | 2.72 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.10 Other | | 0.08499 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96601 -389.41188 -389.41188 -9.694566 -9.834437 -4.1675829 -15.081678 -389.41188 0 96700 -389.41188 -389.41188 -0.2024462 -0.13280258 -0.37232508 -0.10221094 -389.41188 0 96800 -389.41188 -389.41188 -0.15054352 -0.008741623 -0.20362005 -0.23926889 -389.41188 0 96900 -389.41188 -389.41188 -0.14832162 -0.27923268 0.038554557 -0.20428674 -389.41188 0 97000 -389.41188 -389.41188 -0.079967819 -0.096304609 -0.068179746 -0.075419102 -389.41188 0 97100 -389.41188 -389.41188 -5.6563278e-05 3.9639352e-05 -0.0011888975 0.00097956828 -389.41188 0 97200 -389.41188 -389.41188 -1.2416068e-05 -1.3326943e-05 -1.1014261e-05 -1.2906999e-05 -389.41188 0 97300 -389.41188 -389.41188 -1.2372467e-07 -1.1470054e-07 -1.2071038e-07 -1.3576307e-07 -389.41188 0 97400 -389.41188 -389.41188 1.4370103e-09 5.7961095e-09 -2.159176e-09 6.7409748e-10 -389.41188 0 97500 -389.41188 -389.41188 4.3254185e-09 8.7303577e-09 -3.5407137e-09 7.7866114e-09 -389.41188 0 97548 -389.41188 -389.41188 3.3396595e-09 3.6293191e-09 1.9120591e-09 4.4776002e-09 -389.41188 0 Loop time of 1.02911 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411878088 -389.411882869 -389.411882869 Force two-norm initial, final = 0.0232224 7.48333e-12 Force max component initial, final = 0.0181841 5.39866e-12 Final line search alpha, max atom move = 1 5.39866e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90489 | 0.90489 | 0.90489 | 0.0 | 87.93 Neigh | 0.0024498 | 0.0024498 | 0.0024498 | 0.0 | 0.24 Comm | 0.0287 | 0.0287 | 0.0287 | 0.0 | 2.79 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.09188 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97548 -389.41501 -389.41501 -9.0736314 -9.1383189 -3.9250745 -14.157501 -389.41501 0 97600 -389.41501 -389.41501 0.55071708 0.71254085 0.34354746 0.59606293 -389.41501 0 97700 -389.41501 -389.41501 -0.00044775582 0.012551906 -0.019503274 0.0056081006 -389.41501 0 97791 -389.41501 -389.41501 -0.035746297 -0.020854181 -0.038735916 -0.047648794 -389.41501 0 Loop time of 0.266802 on 1 procs for 243 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 = -389.415010027 -389.415014195 -389.415014195 Force two-norm initial, final = 0.0217391 8.49159e-05 Force max component initial, final = 0.0170695 5.74495e-05 Final line search alpha, max atom move = 1 5.74495e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23275 | 0.23275 | 0.23275 | 0.0 | 87.24 Neigh | 0.0024197 | 0.0024197 | 0.0024197 | 0.0 | 0.91 Comm | 0.007503 | 0.007503 | 0.007503 | 0.0 | 2.81 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.10 Other | | 0.02382 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97791 -389.41793 -389.41793 -8.4398071 -8.423616 -3.6950019 -13.200803 -389.41793 0 97800 -389.41793 -389.41793 -2.0789452 -5.7435669 -5.5962071 5.1029383 -389.41793 0 97900 -389.41793 -389.41793 0.0015404979 -0.039287226 0.020381952 0.023526768 -389.41793 0 98000 -389.41793 -389.41793 8.5814173e-05 0.00020691912 -0.00014309972 0.00019362312 -389.41793 0 98100 -389.41793 -389.41793 2.4300995e-06 4.0726615e-06 1.8232568e-06 1.3943803e-06 -389.41793 0 98172 -389.41793 -389.41793 -6.2351201e-08 -6.9217793e-08 -9.0562609e-08 -2.72732e-08 -389.41793 0 Loop time of 0.42303 on 1 procs for 381 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 = -389.417930981 -389.417934529 -389.417934529 Force two-norm initial, final = 0.0202106 1.72916e-10 Force max component initial, final = 0.0159158 1.09187e-10 Final line search alpha, max atom move = 1 1.09187e-10 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37127 | 0.37127 | 0.37127 | 0.0 | 87.77 Neigh | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.39 Comm | 0.011628 | 0.011628 | 0.011628 | 0.0 | 2.75 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03802 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98172 -389.42062 -389.42062 -7.6847356 -7.6314094 -3.3570243 -12.065773 -389.42062 0 98200 -389.42062 -389.42062 -0.6420251 -0.26203104 -0.81981883 -0.84422543 -389.42062 0 98300 -389.42062 -389.42062 -0.16342449 -0.26680496 -0.29907119 0.075602665 -389.42062 0 98400 -389.42062 -389.42062 -0.011932151 -0.022968754 -0.002962924 -0.009864776 -389.42062 0 98500 -389.42062 -389.42062 -0.019336133 -0.010151766 -0.046068727 -0.0017879059 -389.42062 0 98600 -389.42062 -389.42062 -0.00078989118 -0.0010546853 -0.0013183179 3.329664e-06 -389.42062 0 98700 -389.42062 -389.42062 -8.4758745e-09 2.7498014e-08 -4.5792551e-08 -7.1330867e-09 -389.42062 0 98800 -389.42062 -389.42062 2.4407666e-08 3.2584689e-08 3.6162369e-08 4.4759409e-09 -389.42062 0 98853 -389.42062 -389.42062 -5.7483478e-09 6.2948489e-11 -5.7743748e-09 -1.1533617e-08 -389.42062 0 Loop time of 0.735458 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42062085 -389.420623823 -389.420623823 Force two-norm initial, final = 0.0184263 1.67048e-11 Force max component initial, final = 0.0145472 1.39056e-11 Final line search alpha, max atom move = 1 1.39056e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64699 | 0.64699 | 0.64699 | 0.0 | 87.97 Neigh | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.28 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 2.74 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.0654 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98853 -389.42306 -389.42306 -6.9202787 -6.8280229 -3.0316405 -10.901173 -389.42306 0 98900 -389.42306 -389.42306 0.053763101 -0.0070010448 0.081245259 0.08704509 -389.42306 0 99000 -389.42306 -389.42306 0.0076448228 0.0075024125 0.022821143 -0.0073890869 -389.42306 0 99025 -389.42306 -389.42306 6.923819e-06 2.9776726e-05 0.00044906993 -0.0004580752 -389.42306 0 Loop time of 0.187468 on 1 procs for 172 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 = -389.423059773 -389.423062181 -389.423062181 Force two-norm initial, final = 0.016604 2.45223e-06 Force max component initial, final = 0.0131429 5.67779e-07 Final line search alpha, max atom move = 1 5.67779e-07 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16418 | 0.16418 | 0.16418 | 0.0 | 87.58 Neigh | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.85 Comm | 0.005125 | 0.005125 | 0.005125 | 0.0 | 2.73 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.10 Other | | 0.01633 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99025 -389.42523 -389.42523 -6.1096846 -5.9944258 -2.6771039 -9.6575241 -389.42523 0 99100 -389.42523 -389.42523 -0.017337803 -0.014427168 0.019572313 -0.057158554 -389.42523 0 99200 -389.42523 -389.42523 -0.0043398665 -0.0047693042 -0.0037967827 -0.0044535125 -389.42523 0 99300 -389.42523 -389.42523 -1.7390448e-06 1.7730924e-06 1.4450535e-05 -2.1440761e-05 -389.42523 0 99400 -389.42523 -389.42523 1.1693349e-08 2.001444e-09 7.304622e-08 -3.9967618e-08 -389.42523 0 99479 -389.42523 -389.42523 -1.7084645e-09 7.3719636e-09 -3.4761381e-09 -9.0212191e-09 -389.42523 0 Loop time of 0.475591 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 = -389.425228036 -389.425229912 -389.425229912 Force two-norm initial, final = 0.0146723 2.92172e-11 Force max component initial, final = 0.0116434 1.08762e-11 Final line search alpha, max atom move = 1 1.08762e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41777 | 0.41777 | 0.41777 | 0.0 | 87.84 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.44 Comm | 0.013594 | 0.013594 | 0.013594 | 0.0 | 2.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.04153 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99479 -389.42711 -389.42711 -5.2570192 -5.136361 -2.2961735 -8.3385231 -389.42711 0 99500 -389.42711 -389.42711 -0.18849487 -0.15457255 -0.28169186 -0.12922019 -389.42711 0 99600 -389.42711 -389.42711 0.097529846 0.10762168 0.064784309 0.12018355 -389.42711 0 99700 -389.42711 -389.42711 0.048280576 0.098083902 0.071894171 -0.025136344 -389.42711 0 99800 -389.42711 -389.42711 -0.027952543 -0.034126033 0.0039516494 -0.053683246 -389.42711 0 99900 -389.42711 -389.42711 1.1294438e-05 0.00050933276 -0.00040084024 -7.4609205e-05 -389.42711 0 99991 -389.42711 -389.42711 1.0572931e-08 -2.4528652e-07 2.6033346e-07 1.6671851e-08 -389.42711 0 Loop time of 0.563015 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427106224 -389.427107614 -389.427107614 Force two-norm initial, final = 0.0126392 1.14965e-09 Force max component initial, final = 0.0100531 3.13859e-10 Final line search alpha, max atom move = 1 3.13859e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49469 | 0.49469 | 0.49469 | 0.0 | 87.86 Neigh | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.22 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 2.78 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.05085 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99991 -389.42868 -389.42868 -4.3608176 -4.2547856 -1.8862995 -6.9413678 -389.42868 0 100000 -389.42868 -389.42868 2.2323824 -1.7936404 2.5415164 5.9492711 -389.42868 0 100100 -389.42868 -389.42868 0.47233247 0.85524699 0.38759233 0.17415808 -389.42868 0 100200 -389.42868 -389.42868 0.058042221 -0.044921035 0.15317419 0.065873506 -389.42868 0 100300 -389.42868 -389.42868 0.084710982 0.14678849 0.026553184 0.080791269 -389.42868 0 100400 -389.42868 -389.42868 0.0085049386 0.0096143008 0.0081236888 0.0077768262 -389.42868 0 100500 -389.42868 -389.42868 2.1228568e-06 -2.557492e-06 1.745884e-05 -8.5327773e-06 -389.42868 0 100535 -389.42868 -389.42868 -2.3672299e-07 -2.1705277e-07 -2.5662884e-07 -2.3648736e-07 -389.42868 0 Loop time of 0.574739 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428675276 -389.428676235 -389.428676235 Force two-norm initial, final = 0.0105014 5.5062e-10 Force max component initial, final = 0.00836857 3.09391e-10 Final line search alpha, max atom move = 1 3.09391e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50702 | 0.50702 | 0.50702 | 0.0 | 88.22 Neigh | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.17 Comm | 0.015663 | 0.015663 | 0.015663 | 0.0 | 2.73 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.09 Other | | 0.05045 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100535 -389.42992 -389.42992 -3.4259754 -3.3552169 -1.4500468 -5.4726624 -389.42992 0 100600 -389.42992 -389.42992 -0.00063124461 -0.0070553784 -0.0029587095 0.008120354 -389.42992 0 100700 -389.42992 -389.42992 -0.01006402 -0.014694241 -0.0035447482 -0.011953069 -389.42992 0 100800 -389.42992 -389.42992 -1.6251649e-05 -1.990225e-05 -2.2066667e-05 -6.7860306e-06 -389.42992 0 100900 -389.42992 -389.42992 -8.2782985e-06 -8.4003622e-06 -8.4667962e-06 -7.9677371e-06 -389.42992 0 101000 -389.42992 -389.42992 1.091626e-10 1.4323343e-10 -5.5696196e-10 7.4121632e-10 -389.42992 0 101026 -389.42992 -389.42992 -7.2444739e-09 -7.8752829e-09 -5.7381186e-09 -8.1200202e-09 -389.42992 0 Loop time of 0.537432 on 1 procs for 491 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 = -389.429916555 -389.429917148 -389.429917148 Force two-norm initial, final = 0.00826961 1.53758e-11 Force max component initial, final = 0.00659784 9.7895e-12 Final line search alpha, max atom move = 1 9.7895e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47374 | 0.47374 | 0.47374 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014629 | 0.014629 | 0.014629 | 0.0 | 2.72 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.09 Other | | 0.04844 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101026 -389.43081 -389.43081 -2.4523371 -2.4397385 -0.98600996 -3.9312627 -389.43081 0 101100 -389.43081 -389.43081 -0.03002471 -0.031134522 -0.034946194 -0.023993414 -389.43081 0 101130 -389.43081 -389.43081 -0.010042897 -0.0011623183 -0.048420465 0.019454093 -389.43081 0 Loop time of 0.111514 on 1 procs for 104 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 = -389.430811916 -389.430812222 -389.430812222 Force two-norm initial, final = 0.00594427 6.37987e-05 Force max component initial, final = 0.00473951 5.83751e-05 Final line search alpha, max atom move = 1 5.83751e-05 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098589 | 0.098589 | 0.098589 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 2.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.09 Other | | 0.00974 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101130 -389.43134 -389.43134 -1.4538351 -1.5151491 -0.54479002 -2.3015662 -389.43134 0 101200 -389.43134 -389.43134 -0.036445911 -0.036984342 -0.048709182 -0.023644208 -389.43134 0 101300 -389.43134 -389.43134 0.008206448 0.01107743 0.00834006 0.0052018542 -389.43134 0 101390 -389.43134 -389.43134 -0.00019660395 -0.00021207516 5.5119288e-06 -0.00038324863 -389.43134 0 Loop time of 0.279588 on 1 procs for 260 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431343791 -389.431343897 -389.431343897 Force two-norm initial, final = 0.00352829 5.52128e-07 Force max component initial, final = 0.00277474 4.6204e-07 Final line search alpha, max atom move = 1 4.6204e-07 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24676 | 0.24676 | 0.24676 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076709 | 0.0076709 | 0.0076709 | 0.0 | 2.74 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.10 Other | | 0.02485 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101390 -389.4315 -389.4315 -0.39859065 -0.58013169 0.022199554 -0.63783981 -389.4315 0 101400 -389.4315 -389.4315 -0.035489147 0.14380831 -0.1263427 -0.12393305 -389.4315 0 101500 -389.4315 -389.4315 -0.0017952982 -0.001293943 -0.0022277626 -0.0018641891 -389.4315 0 101600 -389.4315 -389.4315 -9.8293193e-06 -9.3081384e-06 -1.1640734e-05 -8.5390854e-06 -389.4315 0 101700 -389.4315 -389.4315 -2.3931656e-07 4.3112196e-07 -1.0343351e-06 -1.1473656e-07 -389.4315 0 101800 -389.4315 -389.4315 -9.6849791e-09 2.1011149e-08 -3.8601175e-08 -1.1464911e-08 -389.4315 0 101808 -389.4315 -389.4315 -1.3501356e-08 -5.859633e-09 -1.4831506e-08 -1.9812927e-08 -389.4315 0 Loop time of 0.448241 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431495237 -389.431495245 -389.431495245 Force two-norm initial, final = 0.00107686 3.4575e-11 Force max component initial, final = 0.000768971 2.38862e-11 Final line search alpha, max atom move = 1 2.38862e-11 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39454 | 0.39454 | 0.39454 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 2.76 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.09 Other | | 0.04081 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:51 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.82662 -388.82662 1769.7864 666.83021 666.83021 3975.6986 -388.82662 0 100 -389.44626 -389.44626 47.316987 28.513626 28.512702 84.924632 -389.44626 0 200 -389.46643 -389.46643 123.54792 171.30607 4.498629 194.83907 -389.46643 0 300 -389.46821 -389.46821 200.68726 243.55887 107.51175 250.99116 -389.46821 0 400 -389.46889 -389.46889 1.7198212 0.96097334 2.2680492 1.9304411 -389.46889 0 500 -389.4689 -389.4689 -0.22034069 -0.85324923 -0.0049182299 0.1971454 -389.4689 0 600 -389.4689 -389.4689 0.57278427 0.30181523 0.66369161 0.75284596 -389.4689 0 700 -389.4689 -389.4689 0.1098585 -0.0084078333 0.37746658 -0.039483238 -389.4689 0 800 -389.4689 -389.4689 0.0019338288 -0.013340536 0.028213386 -0.0090713634 -389.4689 0 900 -389.4689 -389.4689 1.182103e-05 8.717495e-06 2.8372272e-05 -1.6266772e-06 -389.4689 0 1000 -389.4689 -389.4689 1.823229e-06 4.6586732e-06 2.2144335e-06 -1.4034196e-06 -389.4689 0 1100 -389.4689 -389.4689 2.3231232e-09 2.3311481e-07 1.2643199e-07 -3.5257743e-07 -389.4689 0 1177 -389.4689 -389.4689 -1.9817912e-09 -1.7674586e-09 -2.2553474e-09 -1.9225676e-09 -389.4689 0 Loop time of 1.37246 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826622591 -389.468900896 -389.468900896 Force two-norm initial, final = 5.31476 5.59103e-12 Force max component initial, final = 4.78042 2.72501e-12 Final line search alpha, max atom move = 1 2.72501e-12 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 76.14 Neigh | 0.16845 | 0.16845 | 0.16845 | 0.0 | 12.27 Comm | 0.046813 | 0.046813 | 0.046813 | 0.0 | 3.41 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1119 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19564 ave 19564 max 19564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19564 Ave neighs/atom = 168.655 Neighbor list builds = 347 Dangerous builds = 244 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177 -389.20712 -389.20712 -1081.2441 -902.49982 -882.72569 -1458.5068 -389.20712 0 1200 -389.55096 -389.55096 15.660936 48.438111 91.369557 -92.824861 -389.55096 0 1300 -389.61819 -389.61819 106.29623 -31.885485 177.20479 173.56939 -389.61819 0 1400 -389.63218 -389.63218 105.86052 161.24836 -39.67509 196.00829 -389.63218 0 1500 -389.64087 -389.64087 141.39963 46.709773 80.346568 297.14254 -389.64087 0 1600 -389.64843 -389.64843 -16.003 -20.32447 -14.778052 -12.906479 -389.64843 0 1700 -389.6497 -389.6497 2.6134386 -0.69162789 5.6085461 2.9233976 -389.6497 0 1800 -389.64985 -389.64985 -1.0868647 -0.42600907 -0.89666382 -1.9379211 -389.64985 0 1900 -389.64985 -389.64985 -0.15048363 -0.16874691 -0.61574077 0.33303679 -389.64985 0 2000 -389.64986 -389.64986 0.44424776 0.56818668 0.42338655 0.34117006 -389.64986 0 2100 -389.64986 -389.64986 0.2436535 -0.025883589 0.43418132 0.32266276 -389.64986 0 2200 -389.64986 -389.64986 0.12302149 -0.043999414 0.23961317 0.17345072 -389.64986 0 2300 -389.64986 -389.64986 0.077404488 0.11296499 0.37970441 -0.26045594 -389.64986 0 2400 -389.64986 -389.64986 0.12304513 0.22686622 0.10447654 0.037792628 -389.64986 0 2500 -389.64986 -389.64986 -0.14824251 -0.14661251 -0.14820204 -0.14991299 -389.64986 0 2600 -389.64986 -389.64986 -0.1587525 -0.026018084 -0.18423025 -0.26600916 -389.64986 0 2642 -389.64986 -389.64986 0.010599272 0.011835198 0.011821219 0.0081413981 -389.64986 0 Loop time of 1.80954 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 = -389.207123765 -389.64985561 -389.64985561 Force two-norm initial, final = 2.49454 4.62724e-05 Force max component initial, final = 1.76163 1.42447e-05 Final line search alpha, max atom move = 1 1.42447e-05 Iterations, force evaluations = 1465 2929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3888 | 1.3888 | 1.3888 | 0.0 | 76.75 Neigh | 0.21051 | 0.21051 | 0.21051 | 0.0 | 11.63 Comm | 0.059953 | 0.059953 | 0.059953 | 0.0 | 3.31 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.15 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 412 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2642 -389.33717 -389.33717 1088.5578 308.07041 464.85779 2492.7453 -389.33717 0 2700 -389.38265 -389.38265 -40.384667 -90.779061 263.87498 -294.24992 -389.38265 0 2800 -389.38565 -389.38565 10.32372 0.59856433 21.297695 9.0749019 -389.38565 0 2900 -389.38583 -389.38583 6.1681892 6.9889493 5.2133451 6.3022732 -389.38583 0 3000 -389.38586 -389.38586 -0.061775819 -0.0088998408 -0.25167511 0.07524749 -389.38586 0 3100 -389.38586 -389.38586 -0.0056566865 0.29403254 -0.21822899 -0.092773605 -389.38586 0 3200 -389.38586 -389.38586 -0.011721426 -0.013168111 -0.011826927 -0.010169239 -389.38586 0 3300 -389.38586 -389.38586 -5.6435111e-06 -1.7985708e-05 -1.165904e-05 1.2714214e-05 -389.38586 0 3400 -389.38586 -389.38586 1.03574e-07 1.1512668e-07 9.9048303e-08 9.6547006e-08 -389.38586 0 3500 -389.38586 -389.38586 -2.4351884e-09 1.2767687e-08 -2.4171361e-08 4.0981083e-09 -389.38586 0 3524 -389.38586 -389.38586 1.5095567e-09 5.247609e-09 -3.8719328e-09 3.1529938e-09 -389.38586 0 Loop time of 1.0713 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337170063 -389.385862207 -389.385862207 Force two-norm initial, final = 3.10468 1.08189e-11 Force max component initial, final = 2.99993 6.32734e-12 Final line search alpha, max atom move = 1 6.32734e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84982 | 0.84982 | 0.84982 | 0.0 | 79.33 Neigh | 0.10113 | 0.10113 | 0.10113 | 0.0 | 9.44 Comm | 0.033383 | 0.033383 | 0.033383 | 0.0 | 3.12 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.09 Other | | 0.08586 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 197 Dangerous builds = 123 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3524 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3524 -389.38583 -389.38583 5.6644969 -1.3701089 2.2035315 16.160068 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 3524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3524 -389.38583 -389.38583 5.6644969 -1.3701089 2.2035315 16.160068 -389.38583 0 3600 -389.38583 -389.38583 0.014322276 -0.11521684 0.27216457 -0.11398091 -389.38583 0 3700 -389.38583 -389.38583 0.035618363 0.03068264 0.042195335 0.033977114 -389.38583 0 3800 -389.38583 -389.38583 0.0015934463 0.0027311893 0.023873587 -0.021824437 -389.38583 0 3888 -389.38583 -389.38583 -9.3373677e-05 -0.0038882719 0.00077288598 0.0028352648 -389.38583 0 Loop time of 0.398299 on 1 procs for 364 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 = -389.3858277 -389.385829131 -389.385829131 Force two-norm initial, final = 0.0198515 7.77241e-06 Force max component initial, final = 0.0194831 4.6879e-06 Final line search alpha, max atom move = 1 4.6879e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34885 | 0.34885 | 0.34885 | 0.0 | 87.59 Neigh | 0.003005 | 0.003005 | 0.003005 | 0.0 | 0.75 Comm | 0.01086 | 0.01086 | 0.01086 | 0.0 | 2.73 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.10 Other | | 0.03515 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3888 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3888 -389.38585 -389.38585 5.4722351 -1.5629558 2.1834692 15.796192 -389.38585 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 3888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3888 -389.38585 -389.38585 5.4722351 -1.5629558 2.1834692 15.796192 -389.38585 0 3900 -389.38585 -389.38585 1.7039588 0.79152917 2.6298785 1.6904688 -389.38585 0 4000 -389.38585 -389.38585 0.00078552589 -0.01462877 0.023526381 -0.0065410333 -389.38585 0 4100 -389.38585 -389.38585 0.00028725424 0.00032908235 0.00011264734 0.00042003302 -389.38585 0 4200 -389.38585 -389.38585 1.7127722e-06 3.0876074e-05 -4.4768527e-06 -2.1260904e-05 -389.38585 0 4262 -389.38585 -389.38585 9.0761918e-08 2.8560861e-07 -1.2241215e-07 1.0908929e-07 -389.38585 0 Loop time of 0.423231 on 1 procs for 374 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385847871 -389.38584924 -389.38584924 Force two-norm initial, final = 0.0194414 2.56435e-09 Force max component initial, final = 0.0190446 6.3613e-10 Final line search alpha, max atom move = 1 6.3613e-10 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3708 | 0.3708 | 0.3708 | 0.0 | 87.61 Neigh | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.59 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 2.75 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.10 Other | | 0.03779 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4262 -389.38583 -389.38583 -2.7128159 0.80135963 -1.0917689 -7.8480384 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 4262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4262 -389.38583 -389.38583 -2.7128159 0.80135963 -1.0917689 -7.8480384 -389.38583 0 4300 -389.38583 -389.38583 -0.27184802 -0.24317041 -0.35251012 -0.21986352 -389.38583 0 4400 -389.38583 -389.38583 -0.1024745 -0.098625378 -0.1299015 -0.078896615 -389.38583 0 4500 -389.38583 -389.38583 -0.044481327 -0.052034514 -0.014269577 -0.067139891 -389.38583 0 4600 -389.38583 -389.38583 -0.0048452944 0.0097822945 -0.020818028 -0.0035001494 -389.38583 0 4695 -389.38583 -389.38583 5.1267706e-06 5.4764336e-06 1.1973213e-05 -2.069335e-06 -389.38583 0 Loop time of 0.453962 on 1 procs for 433 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 = -389.385832242 -389.385832581 -389.385832581 Force two-norm initial, final = 0.00966448 2.79832e-08 Force max component initial, final = 0.00946201 1.44355e-08 Final line search alpha, max atom move = 1 1.44355e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4004 | 0.4004 | 0.4004 | 0.0 | 88.20 Neigh | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.27 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 2.70 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.09 Other | | 0.03961 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4695 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4695 -389.38583 -389.38583 -2.7607722 0.75443486 -1.0971499 -7.9396017 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 4695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4695 -389.38583 -389.38583 -2.7607722 0.75443486 -1.0971499 -7.9396017 -389.38583 0 4700 -389.38583 -389.38583 1.5283525 -0.8961435 0.048728696 5.4324722 -389.38583 0 4800 -389.38583 -389.38583 0.00055346422 0.0027790118 0.0028237668 -0.0039423859 -389.38583 0 4900 -389.38583 -389.38583 -0.0034382517 -0.0047544893 -0.0027436293 -0.0028166366 -389.38583 0 5000 -389.38583 -389.38583 1.3286403e-05 9.9295376e-07 7.4137115e-06 3.1452544e-05 -389.38583 0 5100 -389.38583 -389.38583 -1.2237362e-07 1.090172e-06 -1.4151034e-06 -4.2189472e-08 -389.38583 0 5187 -389.38583 -389.38583 3.6219623e-09 7.5142129e-10 1.6701506e-09 8.4443151e-09 -389.38583 0 Loop time of 0.540628 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 = -389.385828785 -389.385829131 -389.385829131 Force two-norm initial, final = 0.00976732 1.25311e-11 Force max component initial, final = 0.00957236 1.01809e-11 Final line search alpha, max atom move = 1 1.01809e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47632 | 0.47632 | 0.47632 | 0.0 | 88.11 Neigh | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.23 Comm | 0.014569 | 0.014569 | 0.014569 | 0.0 | 2.69 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04788 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5187 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5187 -389.38584 -389.38584 -2.8091869 0.70680587 -1.1024786 -8.031888 -389.38584 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 5187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5187 -389.38584 -389.38584 -2.8091869 0.70680587 -1.1024786 -8.031888 -389.38584 0 5200 -389.38584 -389.38584 2.6919404 4.6108156 1.4058375 2.0591682 -389.38584 0 5300 -389.38584 -389.38584 -0.041432609 -0.048357241 -0.022293515 -0.053647071 -389.38584 0 5400 -389.38584 -389.38584 -2.1697999e-05 4.4251865e-05 -2.292788e-05 -8.6417982e-05 -389.38584 0 5500 -389.38584 -389.38584 -1.5131981e-07 1.350872e-06 -1.3378023e-06 -4.6702912e-07 -389.38584 0 5600 -389.38584 -389.38584 2.2075888e-07 4.3938977e-07 1.1524937e-07 1.0763751e-07 -389.38584 0 5700 -389.38584 -389.38584 -5.6539717e-09 -8.5664686e-09 -3.4081868e-09 -4.9872596e-09 -389.38584 0 5712 -389.38584 -389.38584 -1.2293417e-09 -1.365437e-09 5.892066e-10 -2.9117946e-09 -389.38584 0 Loop time of 0.598756 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 = -389.385838624 -389.385838978 -389.385838978 Force two-norm initial, final = 0.00987149 1.14013e-11 Force max component initial, final = 0.00968359 3.5106e-12 Final line search alpha, max atom move = 1 3.5106e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52723 | 0.52723 | 0.52723 | 0.0 | 88.05 Neigh | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.14 Comm | 0.016167 | 0.016167 | 0.016167 | 0.0 | 2.70 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.11 Other | | 0.05378 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5712 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5712 -389.38583 -389.38583 1.4103514 -0.34817619 0.55105791 4.0281724 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 5712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5712 -389.38583 -389.38583 1.4103514 -0.34817619 0.55105791 4.0281724 -389.38583 0 5800 -389.38583 -389.38583 0.0012458898 0.0025233212 0.0008323126 0.00038203552 -389.38583 0 5900 -389.38583 -389.38583 -1.0770316e-06 4.7954029e-06 3.2554467e-06 -1.1281945e-05 -389.38583 0 6000 -389.38583 -389.38583 -3.413375e-08 -1.1990228e-08 -6.8665204e-08 -2.1745816e-08 -389.38583 0 6100 -389.38583 -389.38583 2.5121374e-09 3.2125905e-09 3.9278464e-09 3.9597542e-10 -389.38583 0 6200 -389.38583 -389.38583 -5.4014255e-09 -1.1088516e-08 2.4957108e-09 -7.6114716e-09 -389.38583 0 Loop time of 0.539982 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385832298 -389.385832387 -389.385832387 Force two-norm initial, final = 0.00494956 1.6607e-11 Force max component initial, final = 0.00485651 1.33688e-11 Final line search alpha, max atom move = 1 1.33688e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47628 | 0.47628 | 0.47628 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014641 | 0.014641 | 0.014641 | 0.0 | 2.71 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.04846 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6200 -389.38583 -389.38583 1.398478 -0.35950405 0.54979594 4.005142 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6200 -389.38583 -389.38583 1.398478 -0.35950405 0.54979594 4.005142 -389.38583 0 6300 -389.38583 -389.38583 -0.01307276 -0.013652654 0.0054419833 -0.031007608 -389.38583 0 6400 -389.38583 -389.38583 -0.00013603636 -0.00013216878 -0.00019195416 -8.3986152e-05 -389.38583 0 6500 -389.38583 -389.38583 -8.4054986e-07 -7.1688647e-07 -1.7611769e-06 -4.3586212e-08 -389.38583 0 6600 -389.38583 -389.38583 -1.4396461e-07 -1.8247841e-07 -1.8998395e-07 -5.9431463e-08 -389.38583 0 6652 -389.38583 -389.38583 -8.816248e-09 -6.4414935e-09 -1.1527211e-08 -8.4800398e-09 -389.38583 0 Loop time of 0.482822 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385829043 -389.385829131 -389.385829131 Force two-norm initial, final = 0.00492344 2.12814e-11 Force max component initial, final = 0.00482876 1.38977e-11 Final line search alpha, max atom move = 1 1.38977e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42655 | 0.42655 | 0.42655 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012892 | 0.012892 | 0.012892 | 0.0 | 2.67 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.10 Other | | 0.04282 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -389.38583 -389.38583 1.3861538 -0.3720086 0.54845597 3.982014 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -389.38583 -389.38583 1.3861538 -0.3720086 0.54845597 3.982014 -389.38583 0 6700 -389.38583 -389.38583 -0.026857512 -0.01506131 -0.038444694 -0.027066533 -389.38583 0 6800 -389.38583 -389.38583 -2.5404609e-05 0.001705547 -0.00041719064 -0.0013645701 -389.38583 0 6853 -389.38583 -389.38583 0.00020031692 0.00022058018 0.00017541996 0.00020495063 -389.38583 0 Loop time of 0.206423 on 1 procs for 201 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 = -389.385829112 -389.385829199 -389.385829199 Force two-norm initial, final = 0.0048974 4.22358e-07 Force max component initial, final = 0.00480089 2.65942e-07 Final line search alpha, max atom move = 1 2.65942e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18257 | 0.18257 | 0.18257 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055346 | 0.0055346 | 0.0055346 | 0.0 | 2.68 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.09 Other | | 0.0181 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6853 -389.38583 -389.38583 -0.69138709 0.18766332 -0.27408196 -1.9877426 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6853 -389.38583 -389.38583 -0.69138709 0.18766332 -0.27408196 -1.9877426 -389.38583 0 6900 -389.38583 -389.38583 0.042605205 -0.07876793 0.16237657 0.044206972 -389.38583 0 7000 -389.38583 -389.38583 0.00021061651 0.00026598205 0.00054858158 -0.00018271409 -389.38583 0 7100 -389.38583 -389.38583 6.4588018e-06 3.3364835e-05 -1.2103776e-06 -1.2778052e-05 -389.38583 0 7140 -389.38583 -389.38583 2.6718182e-06 2.3476801e-06 2.7046581e-06 2.9631162e-06 -389.38583 0 Loop time of 0.298652 on 1 procs for 287 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 = -389.385828728 -389.38582875 -389.38582875 Force two-norm initial, final = 0.00244503 7.26878e-09 Force max component initial, final = 0.00239651 3.57247e-09 Final line search alpha, max atom move = 1 3.57247e-09 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26409 | 0.26409 | 0.26409 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081038 | 0.0081038 | 0.0081038 | 0.0 | 2.71 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.10 Other | | 0.02611 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7140 -389.38583 -389.38583 -0.69463793 0.18436797 -0.2745964 -1.9936854 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7140 -389.38583 -389.38583 -0.69463793 0.18436797 -0.2745964 -1.9936854 -389.38583 0 7200 -389.38583 -389.38583 -0.034221176 0.025785771 -0.11030833 -0.018140965 -389.38583 0 7300 -389.38583 -389.38583 -0.00078257945 -0.00060922662 -0.00081755932 -0.00092095242 -389.38583 0 7400 -389.38583 -389.38583 -1.3353031e-05 -2.0852973e-05 -6.6602296e-06 -1.2545891e-05 -389.38583 0 7500 -389.38583 -389.38583 1.4040532e-07 3.4418211e-07 2.1695441e-06 -2.0925102e-06 -389.38583 0 7600 -389.38583 -389.38583 1.4594614e-08 1.118069e-08 1.0954849e-08 2.1648303e-08 -389.38583 0 7674 -389.38583 -389.38583 4.1711904e-09 5.2237856e-09 1.9579828e-09 5.3318028e-09 -389.38583 0 Loop time of 0.594852 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385829109 -389.385829131 -389.385829131 Force two-norm initial, final = 0.00245173 1.05623e-11 Force max component initial, final = 0.00240367 6.42826e-12 Final line search alpha, max atom move = 1 6.42826e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52496 | 0.52496 | 0.52496 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 2.67 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.05332 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7674 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7674 -389.38583 -389.38583 0.34769878 -0.091809014 0.13729251 0.99761284 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7674 -389.38583 -389.38583 0.34769878 -0.091809014 0.13729251 0.99761284 -389.38583 0 7700 -389.38583 -389.38583 -0.0060135343 -0.0081226113 -0.0071216514 -0.0027963402 -389.38583 0 7800 -389.38583 -389.38583 0.000287694 0.00017292151 0.00032583956 0.00036432093 -389.38583 0 7900 -389.38583 -389.38583 -1.1556285e-05 -1.158509e-05 -1.2382892e-05 -1.0700875e-05 -389.38583 0 8000 -389.38583 -389.38583 8.6924659e-08 8.8591893e-08 9.2559042e-08 7.9623042e-08 -389.38583 0 8067 -389.38583 -389.38583 1.5654004e-09 1.1732428e-09 2.5088575e-09 1.0141008e-09 -389.38583 0 Loop time of 0.417615 on 1 procs for 393 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 = -389.385828831 -389.385828836 -389.385828836 Force two-norm initial, final = 0.00122673 5.78219e-12 Force max component initial, final = 0.00120276 3.02479e-12 Final line search alpha, max atom move = 1 3.02479e-12 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36931 | 0.36931 | 0.36931 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011214 | 0.011214 | 0.011214 | 0.0 | 2.69 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.10 Other | | 0.03659 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8067 -389.38583 -389.38583 0.34692149 -0.092611983 0.13720607 0.99617038 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8067 -389.38583 -389.38583 0.34692149 -0.092611983 0.13720607 0.99617038 -389.38583 0 8100 -389.38583 -389.38583 -0.001113499 0.01226458 -0.0066427103 -0.0089623662 -389.38583 0 8200 -389.38583 -389.38583 3.1157605e-05 -0.00017982376 -0.0001886883 0.00046198488 -389.38583 0 8300 -389.38583 -389.38583 -2.8695618e-08 2.2329941e-08 2.2712151e-07 -3.355383e-07 -389.38583 0 8400 -389.38583 -389.38583 3.556784e-08 6.2630604e-08 4.9674421e-09 3.9105474e-08 -389.38583 0 8418 -389.38583 -389.38583 1.0410894e-08 1.2451205e-08 8.895455e-09 9.8860216e-09 -389.38583 0 Loop time of 0.37782 on 1 procs for 351 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 = -389.385828744 -389.38582875 -389.38582875 Force two-norm initial, final = 0.00122511 3.32342e-11 Force max component initial, final = 0.00120103 1.50117e-11 Final line search alpha, max atom move = 1 1.50117e-11 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33372 | 0.33372 | 0.33372 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010126 | 0.010126 | 0.010126 | 0.0 | 2.68 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.09 Other | | 0.03353 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -389.38583 -389.38583 0.34613908 -0.093422525 0.13711718 0.99472259 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -389.38583 -389.38583 0.34613908 -0.093422525 0.13711718 0.99472259 -389.38583 0 8500 -389.38583 -389.38583 0.00023241093 0.00017033975 0.0001893713 0.00033752175 -389.38583 0 8600 -389.38583 -389.38583 5.5742606e-08 1.0669396e-06 7.5860978e-08 -9.7557273e-07 -389.38583 0 8700 -389.38583 -389.38583 -2.0171114e-08 -4.5573539e-08 -7.0245286e-09 -7.915275e-09 -389.38583 0 8800 -389.38583 -389.38583 -5.3151021e-08 -5.4977594e-08 -5.4262061e-08 -5.0213409e-08 -389.38583 0 8821 -389.38583 -389.38583 -2.0889421e-09 -1.1856147e-09 -2.6849076e-09 -2.396304e-09 -389.38583 0 Loop time of 0.436422 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385828865 -389.385828871 -389.385828871 Force two-norm initial, final = 0.00122348 6.35274e-12 Force max component initial, final = 0.00119928 3.23705e-12 Final line search alpha, max atom move = 1 3.23705e-12 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38515 | 0.38515 | 0.38515 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011649 | 0.011649 | 0.011649 | 0.0 | 2.67 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.09 Other | | 0.03915 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -389.38583 -389.38583 -0.1729774 0.046798742 -0.068560459 -0.4971705 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -389.38583 -389.38583 -0.1729774 0.046798742 -0.068560459 -0.4971705 -389.38583 0 8900 -389.38583 -389.38583 0.0006028795 -0.00014436726 0.00076082986 0.0011921759 -389.38583 0 9000 -389.38583 -389.38583 2.897587e-05 2.2582462e-05 3.572462e-05 2.862053e-05 -389.38583 0 9100 -389.38583 -389.38583 1.660197e-08 3.3290366e-08 -2.0919068e-09 1.8607452e-08 -389.38583 0 9135 -389.38583 -389.38583 1.3802717e-08 1.2145799e-08 1.1532143e-08 1.7730211e-08 -389.38583 0 Loop time of 0.344422 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385828783 -389.385828784 -389.385828784 Force two-norm initial, final = 0.000611526 3.01981e-11 Force max component initial, final = 0.000599411 2.13763e-11 Final line search alpha, max atom move = 1 2.13763e-11 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30432 | 0.30432 | 0.30432 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092165 | 0.0092165 | 0.0092165 | 0.0 | 2.68 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.09 Other | | 0.03051 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9135 -389.38583 -389.38583 -0.17316642 0.046611361 -0.068581742 -0.49752887 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9135 -389.38583 -389.38583 -0.17316642 0.046611361 -0.068581742 -0.49752887 -389.38583 0 9200 -389.38583 -389.38583 0.0025690817 0.0011265546 -0.0036872761 0.010267967 -389.38583 0 9214 -389.38583 -389.38583 0.00058967706 -0.00013375115 0.00073074371 0.0011720386 -389.38583 0 Loop time of 0.0726972 on 1 procs for 79 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 = -389.385828749 -389.38582875 -389.38582875 Force two-norm initial, final = 0.000611929 1.85048e-06 Force max component initial, final = 0.000599843 1.41306e-06 Final line search alpha, max atom move = 1 1.41306e-06 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064735 | 0.064735 | 0.064735 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 2.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.08 Other | | 0.005972 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9214 -389.38583 -389.38583 -0.17277536 0.046268587 -0.067873675 -0.496721 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9214 -389.38583 -389.38583 -0.17277536 0.046268587 -0.067873675 -0.496721 -389.38583 0 9300 -389.38583 -389.38583 -4.6421478e-05 -6.7947587e-05 -0.00018893559 0.00011761874 -389.38583 0 9400 -389.38583 -389.38583 -7.1492904e-07 2.9774964e-06 -8.7726187e-06 3.6503352e-06 -389.38583 0 9455 -389.38583 -389.38583 4.9695767e-06 1.8401954e-06 6.8967834e-06 6.1717512e-06 -389.38583 0 Loop time of 0.274939 on 1 procs for 241 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 = -389.385828766 -389.385828767 -389.385828767 Force two-norm initial, final = 0.000610814 1.13975e-08 Force max component initial, final = 0.000598869 8.31506e-09 Final line search alpha, max atom move = 1 8.31506e-09 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24239 | 0.24239 | 0.24239 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074928 | 0.0074928 | 0.0074928 | 0.0 | 2.73 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.09 Other | | 0.02475 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9455 -389.38583 -389.38583 0.08671142 -0.023175231 0.034308757 0.24900073 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9455 -389.38583 -389.38583 0.08671142 -0.023175231 0.034308757 0.24900073 -389.38583 0 9500 -389.38583 -389.38583 -0.00029844061 0.0014771566 -0.0010493165 -0.001323162 -389.38583 0 9600 -389.38583 -389.38583 9.3574875e-06 1.0534275e-05 9.7949886e-06 7.743199e-06 -389.38583 0 9700 -389.38583 -389.38583 -2.6636246e-08 -5.0675135e-08 -5.4102207e-08 2.4868605e-08 -389.38583 0 9751 -389.38583 -389.38583 -3.0621655e-08 -4.0112737e-08 -8.1989043e-09 -4.3553324e-08 -389.38583 0 Loop time of 0.335559 on 1 procs for 296 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 = -389.385828752 -389.385828752 -389.385828752 Force two-norm initial, final = 0.000306231 7.29702e-11 Force max component initial, final = 0.000300206 5.25098e-11 Final line search alpha, max atom move = 1 5.25098e-11 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29557 | 0.29557 | 0.29557 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091505 | 0.0091505 | 0.0091505 | 0.0 | 2.73 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.09 Other | | 0.03046 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9751 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9751 -389.38583 -389.38583 0.086657208 -0.02322877 0.034296194 0.2489042 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9751 -389.38583 -389.38583 0.086657208 -0.02322877 0.034296194 0.2489042 -389.38583 0 9800 -389.38583 -389.38583 0.0037055576 0.0036574174 0.0040839216 0.0033753339 -389.38583 0 9900 -389.38583 -389.38583 5.6716979e-07 -2.6213055e-05 1.7723072e-05 1.0191492e-05 -389.38583 0 10000 -389.38583 -389.38583 -1.0825332e-08 6.7257493e-08 -3.2446685e-08 -6.7286803e-08 -389.38583 0 10018 -389.38583 -389.38583 -2.6585832e-09 -4.5407806e-09 -5.6174448e-09 2.1824756e-09 -389.38583 0 Loop time of 0.294888 on 1 procs for 267 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 = -389.38582875 -389.38582875 -389.38582875 Force two-norm initial, final = 0.000306121 2.18404e-11 Force max component initial, final = 0.00030009 6.77264e-12 Final line search alpha, max atom move = 1 6.77264e-12 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26011 | 0.26011 | 0.26011 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079443 | 0.0079443 | 0.0079443 | 0.0 | 2.69 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.10 Other | | 0.02648 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.01481 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.82662 -388.82662 1769.7864 666.83021 666.83021 3975.6986 -388.82662 0 100 -389.44626 -389.44626 47.316987 28.513626 28.512702 84.924632 -389.44626 0 200 -389.46643 -389.46643 123.54792 171.30607 4.498629 194.83907 -389.46643 0 300 -389.46821 -389.46821 200.68726 243.55887 107.51175 250.99116 -389.46821 0 400 -389.46889 -389.46889 1.7198212 0.96097334 2.2680492 1.9304411 -389.46889 0 500 -389.4689 -389.4689 -0.22034069 -0.85324923 -0.0049182299 0.1971454 -389.4689 0 600 -389.4689 -389.4689 0.57278427 0.30181523 0.66369161 0.75284596 -389.4689 0 700 -389.4689 -389.4689 0.1098585 -0.0084078333 0.37746658 -0.039483238 -389.4689 0 800 -389.4689 -389.4689 0.0019338288 -0.013340536 0.028213386 -0.0090713634 -389.4689 0 900 -389.4689 -389.4689 1.182103e-05 8.717495e-06 2.8372272e-05 -1.6266772e-06 -389.4689 0 1000 -389.4689 -389.4689 1.823229e-06 4.6586732e-06 2.2144335e-06 -1.4034196e-06 -389.4689 0 1100 -389.4689 -389.4689 2.3231232e-09 2.3311481e-07 1.2643199e-07 -3.5257743e-07 -389.4689 0 1177 -389.4689 -389.4689 -1.9817912e-09 -1.7674586e-09 -2.2553474e-09 -1.9225676e-09 -389.4689 0 Loop time of 1.39719 on 1 procs for 1177 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826622591 -389.468900896 -389.468900896 Force two-norm initial, final = 5.31476 5.59103e-12 Force max component initial, final = 4.78042 2.72501e-12 Final line search alpha, max atom move = 1 2.72501e-12 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 76.13 Neigh | 0.16975 | 0.16975 | 0.16975 | 0.0 | 12.15 Comm | 0.047863 | 0.047863 | 0.047863 | 0.0 | 3.43 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1157 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19564 ave 19564 max 19564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19564 Ave neighs/atom = 168.655 Neighbor list builds = 347 Dangerous builds = 244 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177 -389.20712 -389.20712 -1081.2441 -902.49982 -882.72569 -1458.5068 -389.20712 0 1200 -389.55096 -389.55096 15.660936 48.438111 91.369557 -92.824861 -389.55096 0 1300 -389.61819 -389.61819 106.29623 -31.885485 177.20479 173.56939 -389.61819 0 1400 -389.63218 -389.63218 105.86052 161.24836 -39.67509 196.00829 -389.63218 0 1500 -389.64087 -389.64087 141.39963 46.709773 80.346568 297.14254 -389.64087 0 1600 -389.64843 -389.64843 -16.003 -20.32447 -14.778052 -12.906479 -389.64843 0 1700 -389.6497 -389.6497 2.6134386 -0.69162789 5.6085461 2.9233976 -389.6497 0 1800 -389.64985 -389.64985 -1.0868647 -0.42600907 -0.89666382 -1.9379211 -389.64985 0 1900 -389.64985 -389.64985 -0.15048363 -0.16874691 -0.61574077 0.33303679 -389.64985 0 2000 -389.64986 -389.64986 0.44424776 0.56818668 0.42338655 0.34117006 -389.64986 0 2100 -389.64986 -389.64986 0.2436535 -0.025883589 0.43418132 0.32266276 -389.64986 0 2200 -389.64986 -389.64986 0.12302149 -0.043999414 0.23961317 0.17345072 -389.64986 0 2300 -389.64986 -389.64986 0.077404488 0.11296499 0.37970441 -0.26045594 -389.64986 0 2400 -389.64986 -389.64986 0.12304513 0.22686622 0.10447654 0.037792628 -389.64986 0 2500 -389.64986 -389.64986 -0.14824251 -0.14661251 -0.14820204 -0.14991299 -389.64986 0 2600 -389.64986 -389.64986 -0.1587525 -0.026018084 -0.18423025 -0.26600916 -389.64986 0 2642 -389.64986 -389.64986 0.010599272 0.011835198 0.011821219 0.0081413981 -389.64986 0 Loop time of 1.7811 on 1 procs for 1465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207123765 -389.64985561 -389.64985561 Force two-norm initial, final = 2.49454 4.62724e-05 Force max component initial, final = 1.76163 1.42447e-05 Final line search alpha, max atom move = 1 1.42447e-05 Iterations, force evaluations = 1465 2929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3631 | 1.3631 | 1.3631 | 0.0 | 76.53 Neigh | 0.21091 | 0.21091 | 0.21091 | 0.0 | 11.84 Comm | 0.060254 | 0.060254 | 0.060254 | 0.0 | 3.38 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1465 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 412 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2642 -389.39612 -389.39612 1115.8413 203.84655 203.40051 2940.2768 -389.39612 0 2700 -389.44759 -389.44759 109.70954 33.927596 191.12402 104.077 -389.44759 0 2800 -389.44996 -389.44996 -7.5926519 -11.710866 -4.0841551 -6.9829349 -389.44996 0 2900 -389.45008 -389.45008 -19.479871 -23.704806 -12.341869 -22.392936 -389.45008 0 3000 -389.45014 -389.45014 10.393704 24.799796 9.628413 -3.2470978 -389.45014 0 3100 -389.4502 -389.4502 4.8551808 1.4271192 8.2144218 4.9240013 -389.4502 0 3200 -389.4502 -389.4502 0.24500548 -0.10881321 0.4475058 0.39632386 -389.4502 0 3300 -389.4502 -389.4502 0.46040913 0.33756214 0.29686531 0.74679993 -389.4502 0 3400 -389.4502 -389.4502 -0.17942958 -0.18132151 -0.19115042 -0.16581681 -389.4502 0 3500 -389.4502 -389.4502 -0.0066270065 0.024159534 -0.00090304274 -0.043137511 -389.4502 0 3600 -389.4502 -389.4502 -0.00022965655 -0.00096381637 9.3042865e-05 0.00018180384 -389.4502 0 3700 -389.4502 -389.4502 -4.9908898e-05 -5.7916283e-05 -4.3994255e-05 -4.7816156e-05 -389.4502 0 3800 -389.4502 -389.4502 -5.4127082e-06 -9.1346508e-06 -9.4563706e-06 2.352897e-06 -389.4502 0 3900 -389.4502 -389.4502 3.1819156e-09 1.4385721e-08 8.8662986e-09 -1.3706273e-08 -389.4502 0 3940 -389.4502 -389.4502 6.4548169e-09 8.8186245e-09 6.7139434e-09 3.8318829e-09 -389.4502 0 Loop time of 1.57131 on 1 procs for 1298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396116511 -389.450204738 -389.450204738 Force two-norm initial, final = 3.57568 1.76539e-11 Force max component initial, final = 3.53852 1.06414e-11 Final line search alpha, max atom move = 1 1.06414e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 80.57 Neigh | 0.1225 | 0.1225 | 0.1225 | 0.0 | 7.80 Comm | 0.049003 | 0.049003 | 0.049003 | 0.0 | 3.12 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.02 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.09 Other | | 0.132 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 236 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3940 -389.28873 -389.28873 383.84569 351.20388 168.54367 631.78951 -389.28873 0 4000 -389.30107 -389.30107 3.8774235 24.329356 -21.699674 9.0025885 -389.30107 0 4100 -389.30132 -389.30132 -0.1541435 -0.24279983 -0.22774171 0.008111044 -389.30132 0 4200 -389.30132 -389.30132 -0.033905113 -1.1509374 0.72120806 0.32801396 -389.30132 0 4300 -389.30132 -389.30132 0.16232226 0.97111204 -0.55403681 0.069891539 -389.30132 0 4400 -389.30133 -389.30133 -0.038214124 -0.017232775 -0.054474591 -0.042935006 -389.30133 0 4500 -389.30133 -389.30133 -0.009064977 -0.052127887 -0.0038314449 0.028764401 -389.30133 0 4600 -389.30133 -389.30133 -0.0047459873 -0.019437891 0.021036204 -0.015836275 -389.30133 0 4700 -389.30133 -389.30133 0.00057915254 -0.001678868 0.003078612 0.0003377137 -389.30133 0 4800 -389.30133 -389.30133 4.2660042e-07 9.5950767e-07 6.2477617e-07 -3.0448257e-07 -389.30133 0 4892 -389.30133 -389.30133 2.5380802e-09 1.0159432e-09 2.9453692e-09 3.6529282e-09 -389.30133 0 Loop time of 1.08164 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288730803 -389.30132509 -389.30132509 Force two-norm initial, final = 0.952225 7.25394e-12 Force max component initial, final = 0.761758 4.40402e-12 Final line search alpha, max atom move = 1 4.40402e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91809 | 0.91809 | 0.91809 | 0.0 | 84.88 Neigh | 0.037544 | 0.037544 | 0.037544 | 0.0 | 3.47 Comm | 0.031123 | 0.031123 | 0.031123 | 0.0 | 2.88 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.09 Other | | 0.09372 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4892 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4892 -389.30122 -389.30122 -0.21580782 -0.53267019 -0.14508937 0.030336086 -389.30122 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 4892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4892 -389.30122 -389.30122 -0.21580782 -0.53267019 -0.14508937 0.030336086 -389.30122 0 4900 -389.30122 -389.30122 -0.66688824 -0.53122535 -1.1282545 -0.34118489 -389.30122 0 5000 -389.30122 -389.30122 0.00098541353 0.00068760736 -0.0041122858 0.006380919 -389.30122 0 5100 -389.30122 -389.30122 -6.3076505e-05 -7.2303695e-05 -0.00011041166 -6.5141631e-06 -389.30122 0 5200 -389.30122 -389.30122 -3.5113657e-05 -5.2641993e-05 -3.0837678e-05 -2.18613e-05 -389.30122 0 5300 -389.30122 -389.30122 6.7684459e-07 9.8954917e-07 8.5837394e-07 1.8261067e-07 -389.30122 0 5383 -389.30122 -389.30122 1.3892011e-09 -3.7054674e-10 1.7730751e-09 2.7650748e-09 -389.30122 0 Loop time of 0.546538 on 1 procs for 491 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 = -389.301217221 -389.301218239 -389.301218239 Force two-norm initial, final = 0.00302241 9.54744e-12 Force max component initial, final = 0.000751968 3.3358e-12 Final line search alpha, max atom move = 1 3.3358e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48152 | 0.48152 | 0.48152 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 2.76 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.0493 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5383 -389.30117 -389.30117 -0.38570281 -0.72986327 -0.17935027 -0.24789488 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5383 -389.30117 -389.30117 -0.38570281 -0.72986327 -0.17935027 -0.24789488 -389.30117 0 5400 -389.30117 -389.30117 1.2216813 0.78764374 1.9486181 0.928782 -389.30117 0 5451 -389.30117 -389.30117 -0.0048902448 -0.003462136 -0.0061178117 -0.0050907866 -389.30117 0 Loop time of 0.0732019 on 1 procs for 68 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3011666 -389.301167618 -389.301167618 Force two-norm initial, final = 0.00310173 1.77522e-05 Force max component initial, final = 0.000880512 7.38056e-06 Final line search alpha, max atom move = 1 7.38056e-06 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064547 | 0.064547 | 0.064547 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 2.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.11 Other | | 0.006567 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5451 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5451 -389.30117 -389.30117 -0.5599441 -0.92989346 -0.21977428 -0.53016455 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5451 -389.30117 -389.30117 -0.5599441 -0.92989346 -0.21977428 -0.53016455 -389.30117 0 5500 -389.30117 -389.30117 0.0045921843 0.063736318 0.018262887 -0.068222652 -389.30117 0 5600 -389.30117 -389.30117 -0.00092152307 -0.00099223491 -0.00087458028 -0.00089775402 -389.30117 0 5700 -389.30117 -389.30117 -3.6793017e-05 -7.3069771e-05 -3.954097e-05 2.2316885e-06 -389.30117 0 5800 -389.30117 -389.30117 -1.1513475e-07 -2.5017096e-06 -1.1040935e-05 1.3197241e-05 -389.30117 0 5900 -389.30117 -389.30117 -7.3060563e-09 -1.5201484e-08 -9.5914895e-09 2.8748042e-09 -389.30117 0 5926 -389.30117 -389.30117 -3.9058003e-09 -1.5735105e-08 -1.1433156e-08 1.5450859e-08 -389.30117 0 Loop time of 0.494164 on 1 procs for 475 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 = -389.301172183 -389.301173205 -389.301173205 Force two-norm initial, final = 0.00323771 3.21841e-11 Force max component initial, final = 0.00112183 1.89829e-11 Final line search alpha, max atom move = 1 1.89829e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4367 | 0.4367 | 0.4367 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013376 | 0.013376 | 0.013376 | 0.0 | 2.71 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.10 Other | | 0.04345 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5926 -389.30116 -389.30116 0.29824395 0.48549723 0.11054984 0.29868477 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5926 -389.30116 -389.30116 0.29824395 0.48549723 0.11054984 0.29868477 -389.30116 0 6000 -389.30116 -389.30116 -0.02061297 -0.0091742519 -0.017282425 -0.035382232 -389.30116 0 6100 -389.30116 -389.30116 -5.588934e-06 -0.00046151159 -0.00019960166 0.00064434645 -389.30116 0 6200 -389.30116 -389.30116 1.366448e-06 1.1757095e-06 1.3819258e-06 1.5417088e-06 -389.30116 0 6300 -389.30116 -389.30116 4.8526151e-08 2.5970896e-08 -1.7905689e-07 2.9866445e-07 -389.30116 0 6375 -389.30116 -389.30116 -6.1093126e-09 -6.350584e-09 -8.72794e-09 -3.2494138e-09 -389.30116 0 Loop time of 0.483956 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163133 -389.301163389 -389.301163389 Force two-norm initial, final = 0.00163777 1.5795e-11 Force max component initial, final = 0.000585706 1.05294e-11 Final line search alpha, max atom move = 1 1.05294e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42767 | 0.42767 | 0.42767 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012995 | 0.012995 | 0.012995 | 0.0 | 2.69 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.10 Other | | 0.04271 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6375 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6375 -389.30117 -389.30117 0.25573932 0.43653258 0.10189767 0.22878771 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6375 -389.30117 -389.30117 0.25573932 0.43653258 0.10189767 0.22878771 -389.30117 0 6400 -389.30117 -389.30117 0.18007709 0.094039944 0.16556001 0.2806313 -389.30117 0 6500 -389.30117 -389.30117 -0.00133296 -0.0013120628 -0.0012138886 -0.0014729284 -389.30117 0 6600 -389.30117 -389.30117 0.00019074616 0.00025811667 0.0001343702 0.00017975162 -389.30117 0 6679 -389.30117 -389.30117 -1.6064358e-07 -2.7203438e-07 -7.7175547e-08 -1.3272081e-07 -389.30117 0 Loop time of 0.33348 on 1 procs for 304 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 = -389.301167364 -389.301167619 -389.301167619 Force two-norm initial, final = 0.00159807 1.30298e-09 Force max component initial, final = 0.000526635 3.28183e-10 Final line search alpha, max atom move = 1 3.28183e-10 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29458 | 0.29458 | 0.29458 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090618 | 0.0090618 | 0.0090618 | 0.0 | 2.72 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.09 Other | | 0.02946 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6679 -389.30116 -389.30116 -0.12265633 -0.21255291 -0.050005088 -0.10541098 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6679 -389.30116 -389.30116 -0.12265633 -0.21255291 -0.050005088 -0.10541098 -389.30116 0 6700 -389.30116 -389.30116 0.011012535 0.019323693 0.023310349 -0.009596438 -389.30116 0 6800 -389.30116 -389.30116 -1.8035752e-05 -0.00057380312 0.00043913338 8.0562481e-05 -389.30116 0 6892 -389.30116 -389.30116 -3.7167163e-06 -5.4932401e-07 -5.4127828e-06 -5.1880421e-06 -389.30116 0 Loop time of 0.216266 on 1 procs for 213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163684 -389.301163748 -389.301163748 Force two-norm initial, final = 0.000794647 9.0876e-09 Force max component initial, final = 0.000256425 6.53001e-09 Final line search alpha, max atom move = 1 6.53001e-09 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19169 | 0.19169 | 0.19169 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057111 | 0.0057111 | 0.0057111 | 0.0 | 2.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.09 Other | | 0.01863 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6892 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6892 -389.30116 -389.30116 -0.13337834 -0.22508642 -0.052209971 -0.12283862 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6892 -389.30116 -389.30116 -0.13337834 -0.22508642 -0.052209971 -0.12283862 -389.30116 0 6900 -389.30116 -389.30116 0.040207345 0.084182455 0.021222694 0.015216886 -389.30116 0 7000 -389.30116 -389.30116 -0.00060920751 -1.8277797e-05 -0.0010618537 -0.00074749106 -389.30116 0 7100 -389.30116 -389.30116 -4.3919596e-06 -1.5218574e-05 3.4006828e-05 -3.1964133e-05 -389.30116 0 7200 -389.30116 -389.30116 -3.8969323e-07 -3.2532496e-07 -5.7948692e-07 -2.6426782e-07 -389.30116 0 7258 -389.30116 -389.30116 -4.1402974e-08 -3.2109158e-08 -6.8174894e-08 -2.3924871e-08 -389.30116 0 Loop time of 0.392011 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163325 -389.301163389 -389.301163389 Force two-norm initial, final = 0.00080393 9.56779e-11 Force max component initial, final = 0.000271545 8.22465e-11 Final line search alpha, max atom move = 1 8.22465e-11 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34634 | 0.34634 | 0.34634 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010659 | 0.010659 | 0.010659 | 0.0 | 2.72 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.09 Other | | 0.03458 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7258 -389.30117 -389.30117 -0.14390404 -0.23705659 -0.054342247 -0.14031329 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7258 -389.30117 -389.30117 -0.14390404 -0.23705659 -0.054342247 -0.14031329 -389.30117 0 7300 -389.30117 -389.30117 -0.0034565961 -0.0067871157 -0.028073209 0.024490536 -389.30117 0 7400 -389.30117 -389.30117 6.012153e-05 5.9819919e-05 5.6337131e-05 6.420754e-05 -389.30117 0 7500 -389.30117 -389.30117 2.6708652e-08 7.2515603e-08 5.5240537e-08 -4.7630182e-08 -389.30117 0 7600 -389.30117 -389.30117 -3.9655216e-09 -6.3023941e-09 -1.1281901e-08 5.6877306e-09 -389.30117 0 7620 -389.30117 -389.30117 8.6035677e-10 -1.0387091e-09 1.9776834e-09 1.642096e-09 -389.30117 0 Loop time of 0.389131 on 1 procs for 362 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 = -389.301166478 -389.301166542 -389.301166542 Force two-norm initial, final = 0.000813729 5.43249e-12 Force max component initial, final = 0.000285986 2.38588e-12 Final line search alpha, max atom move = 1 2.38588e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34395 | 0.34395 | 0.34395 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010589 | 0.010589 | 0.010589 | 0.0 | 2.72 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.10 Other | | 0.0341 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7620 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7620 -389.30116 -389.30116 0.073270344 0.11995402 0.027404589 0.072452425 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7620 -389.30116 -389.30116 0.073270344 0.11995402 0.027404589 0.072452425 -389.30116 0 7682 -389.30116 -389.30116 -0.0016867306 -0.0024260393 -0.0012905664 -0.0013435861 -389.30116 0 Loop time of 0.066318 on 1 procs for 62 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301164511 -389.301164527 -389.301164527 Force two-norm initial, final = 0.000408149 5.15328e-06 Force max component initial, final = 0.000144713 2.92678e-06 Final line search alpha, max atom move = 1 2.92678e-06 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058715 | 0.058715 | 0.058715 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.10 Other | | 0.00573 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7682 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7682 -389.30116 -389.30116 0.068884019 0.11440276 0.025572288 0.066677011 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7682 -389.30116 -389.30116 0.068884019 0.11440276 0.025572288 0.066677011 -389.30116 0 7700 -389.30116 -389.30116 0.0037179012 -0.0095454975 0.016676702 0.0040224986 -389.30116 0 7800 -389.30116 -389.30116 0.00093147997 0.0016332647 0.0011479142 1.3261076e-05 -389.30116 0 7900 -389.30116 -389.30116 -3.2551616e-07 -1.0701888e-06 1.8610932e-06 -1.7674529e-06 -389.30116 0 8000 -389.30116 -389.30116 2.3539849e-09 -4.8019775e-10 -1.3437828e-08 2.0979981e-08 -389.30116 0 8081 -389.30116 -389.30116 -3.640114e-09 -3.1445866e-09 -1.9697855e-09 -5.8059699e-09 -389.30116 0 Loop time of 0.43648 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163373 -389.301163389 -389.301163389 Force two-norm initial, final = 0.000404245 1.20115e-11 Force max component initial, final = 0.000138016 7.00435e-12 Final line search alpha, max atom move = 1 7.00435e-12 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38533 | 0.38533 | 0.38533 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011856 | 0.011856 | 0.011856 | 0.0 | 2.72 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.09 Other | | 0.03879 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8081 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8081 -389.30116 -389.30116 0.067946872 0.11384623 0.026330541 0.063663849 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8081 -389.30116 -389.30116 0.067946872 0.11384623 0.026330541 0.063663849 -389.30116 0 8100 -389.30116 -389.30116 0.00072754262 0.01807392 -0.016406654 0.00051536208 -389.30116 0 8200 -389.30116 -389.30116 -0.0012900085 -0.0010390956 -0.00082841659 -0.0020025133 -389.30116 0 8271 -389.30116 -389.30116 -3.9506331e-05 -4.3583716e-05 -3.4448281e-05 -4.0486997e-05 -389.30116 0 Loop time of 0.19801 on 1 procs for 190 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 = -389.301163114 -389.30116313 -389.30116313 Force two-norm initial, final = 0.00040309 8.30517e-08 Force max component initial, final = 0.000137345 5.25796e-08 Final line search alpha, max atom move = 1 5.25796e-08 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17457 | 0.17457 | 0.17457 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054164 | 0.0054164 | 0.0054164 | 0.0 | 2.74 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.09 Other | | 0.0178 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8271 -389.30116 -389.30116 0.06532455 0.11092295 0.025763427 0.059287272 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8271 -389.30116 -389.30116 0.06532455 0.11092295 0.025763427 0.059287272 -389.30116 0 8300 -389.30116 -389.30116 -0.00078090278 -0.0034891093 0.0035710772 -0.0024246762 -389.30116 0 8400 -389.30116 -389.30116 -4.8986613e-06 0.00057135088 0.00056414621 -0.0011501931 -389.30116 0 8500 -389.30116 -389.30116 3.6358674e-06 4.0820308e-06 3.4470259e-06 3.3785455e-06 -389.30116 0 8582 -389.30116 -389.30116 -2.8089648e-09 -4.5002821e-08 7.9028537e-10 3.5785642e-08 -389.30116 0 Loop time of 0.341784 on 1 procs for 311 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 = -389.301163732 -389.301163748 -389.301163748 Force two-norm initial, final = 0.00040076 7.3653e-11 Force max component initial, final = 0.000133818 5.42916e-11 Final line search alpha, max atom move = 1 5.42916e-11 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3016 | 0.3016 | 0.3016 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091012 | 0.0091012 | 0.0091012 | 0.0 | 2.66 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.10 Other | | 0.03065 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8582 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8582 -389.30116 -389.30116 -0.032364693 -0.055154752 -0.012840782 -0.029098545 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8582 -389.30116 -389.30116 -0.032364693 -0.055154752 -0.012840782 -0.029098545 -389.30116 0 8600 -389.30116 -389.30116 -0.0039002421 -0.031236955 0.016418755 0.0031174735 -389.30116 0 8700 -389.30116 -389.30116 -1.4456783e-06 -6.080524e-06 -4.8956807e-06 6.6391698e-06 -389.30116 0 8800 -389.30116 -389.30116 -7.5661853e-08 4.8167555e-08 -6.8449073e-07 4.0933761e-07 -389.30116 0 8870 -389.30116 -389.30116 7.4445181e-09 1.0453135e-08 4.4328686e-09 7.4475502e-09 -389.30116 0 Loop time of 0.296638 on 1 procs for 288 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163325 -389.301163329 -389.301163329 Force two-norm initial, final = 0.000200122 2.48206e-11 Force max component initial, final = 6.6539e-05 1.26107e-11 Final line search alpha, max atom move = 1 1.26107e-11 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26251 | 0.26251 | 0.26251 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080087 | 0.0080087 | 0.0080087 | 0.0 | 2.70 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.10 Other | | 0.02577 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8870 -389.30116 -389.30116 -0.033014542 -0.055879413 -0.012976006 -0.030188207 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8870 -389.30116 -389.30116 -0.033014542 -0.055879413 -0.012976006 -0.030188207 -389.30116 0 8900 -389.30116 -389.30116 -0.001515195 -0.0017499361 -0.0016320027 -0.0011636462 -389.30116 0 9000 -389.30116 -389.30116 -2.3939275e-06 -1.3669051e-05 -1.0295876e-07 6.5902269e-06 -389.30116 0 9013 -389.30116 -389.30116 2.5723194e-07 -1.0079981e-06 6.0884226e-06 -4.3087286e-06 -389.30116 0 Loop time of 0.1555 on 1 procs for 143 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 = -389.301163126 -389.30116313 -389.30116313 Force two-norm initial, final = 0.000200689 1.30721e-08 Force max component initial, final = 6.74132e-05 7.3451e-09 Final line search alpha, max atom move = 1 7.3451e-09 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1371 | 0.1371 | 0.1371 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042689 | 0.0042689 | 0.0042689 | 0.0 | 2.75 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.10 Other | | 0.01392 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9013 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9013 -389.30116 -389.30116 -0.033656733 -0.056593929 -0.013102756 -0.031273515 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9013 -389.30116 -389.30116 -0.033656733 -0.056593929 -0.013102756 -0.031273515 -389.30116 0 9100 -389.30116 -389.30116 5.9679683e-05 0.0011212139 -0.00083307572 -0.00010909917 -389.30116 0 9200 -389.30116 -389.30116 1.8102057e-07 -2.326427e-07 3.4053333e-06 -2.6296289e-06 -389.30116 0 9300 -389.30116 -389.30116 -3.4106963e-08 -5.6026151e-08 -2.5930702e-08 -2.0364037e-08 -389.30116 0 9400 -389.30116 -389.30116 -3.3881974e-09 -3.2625023e-09 -3.2200916e-09 -3.6819983e-09 -389.30116 0 9403 -389.30116 -389.30116 -2.1581169e-09 -3.8291112e-09 -1.5673451e-09 -1.0778943e-09 -389.30116 0 Loop time of 0.437925 on 1 procs for 390 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 = -389.301163146 -389.30116315 -389.30116315 Force two-norm initial, final = 0.000201259 5.29116e-12 Force max component initial, final = 6.82752e-05 4.61946e-12 Final line search alpha, max atom move = 1 4.61946e-12 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38542 | 0.38542 | 0.38542 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 2.76 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.09 Other | | 0.03993 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9403 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9403 -389.30116 -389.30116 0.016905408 0.028373961 0.0065681732 0.015774091 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9403 -389.30116 -389.30116 0.016905408 0.028373961 0.0065681732 0.015774091 -389.30116 0 9500 -389.30116 -389.30116 3.7084568e-05 5.6660979e-06 2.2604445e-05 8.2983162e-05 -389.30116 0 9600 -389.30116 -389.30116 1.4688084e-08 1.1388671e-06 3.1222539e-07 -1.4070282e-06 -389.30116 0 9670 -389.30116 -389.30116 1.5309784e-09 1.8573777e-09 8.2134336e-10 1.9142142e-09 -389.30116 0 Loop time of 0.285322 on 1 procs for 267 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 = -389.301163111 -389.301163112 -389.301163112 Force two-norm initial, final = 0.000100699 7.40791e-12 Force max component initial, final = 3.42305e-05 2.30932e-12 Final line search alpha, max atom move = 1 2.30932e-12 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25206 | 0.25206 | 0.25206 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007751 | 0.007751 | 0.007751 | 0.0 | 2.72 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.09 Other | | 0.0252 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9670 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9670 -389.30116 -389.30116 0.016747808 0.028201968 0.0065359897 0.015505465 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9670 -389.30116 -389.30116 0.016747808 0.028201968 0.0065359897 0.015505465 -389.30116 0 9700 -389.30116 -389.30116 0.00014333547 0.00031322781 -8.1267501e-05 0.00019804611 -389.30116 0 9800 -389.30116 -389.30116 1.6326892e-06 -1.0297014e-06 3.4950658e-06 2.4327031e-06 -389.30116 0 9900 -389.30116 -389.30116 -2.9320117e-10 -3.6738736e-09 -1.4344372e-09 4.2287073e-09 -389.30116 0 9942 -389.30116 -389.30116 -6.2147557e-09 6.3458683e-09 2.568668e-09 -2.7558803e-08 -389.30116 0 Loop time of 0.282159 on 1 procs for 272 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 = -389.301163129 -389.30116313 -389.30116313 Force two-norm initial, final = 0.000100557 3.456e-11 Force max component initial, final = 3.4023e-05 3.32471e-11 Final line search alpha, max atom move = 1 3.32471e-11 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24969 | 0.24969 | 0.24969 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076509 | 0.0076509 | 0.0076509 | 0.0 | 2.71 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.10 Other | | 0.02448 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9942 -389.30116 -389.30116 -0.0083547405 -0.014081665 -0.0032645857 -0.0077179709 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9942 -389.30116 -389.30116 -0.0083547405 -0.014081665 -0.0032645857 -0.0077179709 -389.30116 0 10000 -389.30116 -389.30116 -2.1058541e-05 0.00031364387 -0.00030945232 -6.7367166e-05 -389.30116 0 10100 -389.30116 -389.30116 3.7147423e-09 3.2584039e-08 -4.8657201e-08 2.7217389e-08 -389.30116 0 10186 -389.30116 -389.30116 4.9252486e-09 5.6482933e-09 4.3237361e-09 4.8037165e-09 -389.30116 0 Loop time of 0.284458 on 1 procs for 244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163114 -389.301163114 -389.301163114 Force two-norm initial, final = 5.02618e-05 1.39906e-11 Force max component initial, final = 1.69882e-05 6.81413e-12 Final line search alpha, max atom move = 1 6.81413e-12 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25044 | 0.25044 | 0.25044 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077367 | 0.0077367 | 0.0077367 | 0.0 | 2.72 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.10 Other | | 0.02596 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10186 -389.30116 -389.30116 -0.0083939991 -0.014124527 -0.0032725654 -0.0077849047 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 10186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10186 -389.30116 -389.30116 -0.0083939991 -0.014124527 -0.0032725654 -0.0077849047 -389.30116 0 10200 -389.30116 -389.30116 -0.00012862473 -0.0017244938 -0.001574711 0.0029133306 -389.30116 0 10300 -389.30116 -389.30116 1.312006e-05 9.9217096e-06 1.6015929e-05 1.3422541e-05 -389.30116 0 10400 -389.30116 -389.30116 -4.1476171e-08 -5.1103297e-08 -1.9308466e-08 -5.401675e-08 -389.30116 0 10438 -389.30116 -389.30116 -9.7869238e-09 -1.4659545e-08 -7.0640197e-09 -7.6372068e-09 -389.30116 0 Loop time of 0.273245 on 1 procs for 252 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 = -389.301163112 -389.301163112 -389.301163112 Force two-norm initial, final = 5.02968e-05 2.34858e-11 Force max component initial, final = 1.70399e-05 1.76853e-11 Final line search alpha, max atom move = 1 1.76853e-11 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24111 | 0.24111 | 0.24111 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075884 | 0.0075884 | 0.0075884 | 0.0 | 2.78 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.09 Other | | 0.02423 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 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 ***********************************************************